The molecule <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@H]1C)[H]</smiles> <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@H]1C)[H]</smiles> is cis-Cyclo[L-Ala-L-Pro]. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1</smiles> <smiles>O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1</smiles> is A hydroxyisoflavanones that is isoflavanone bearing hydroxy groups at the 2, 7 and 4' positions, with R and S configurations at C-2 and C-3 respectively. It is also related to or classified as hydroxyisoflavanone .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CO)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CO)=C\CCCCCCCC</smiles> is an L-serine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-serine. It has the role of bone density conservation agent . It has the role of mouse metabolite . Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-serinate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-serine derivative .


The molecule <smiles>O[13C]=1[13CH]=[13C]([13CH]=[13CH][13C]1O)/[13CH]=[13CH]/[13C](O)=O</smiles> <smiles>O[13C]=1[13CH]=[13C]([13CH]=[13CH][13C]1O)/[13CH]=[13CH]/[13C](O)=O</smiles> is Caffeic Acid-13C9. It is also related to or classified as (13)C-modified compound , hydroxycinnamic acid .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> is A hexose phosphate that is alpha-D-mannose phosphorylated on O-2 and O-4. It is also related to or classified as hexose phosphate .


The molecule <smiles>CC1=CCCC([C@@]12CC3=C4C2=C(C=C(C4=C(C5=C3[C@@H]([C@]6(CC(=O)C(=C([C@]6(C5=O)O)O)C(=O)N)O)O)O)O)OC)(C)C</smiles> is a tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has a role as an antimicrobial agent, a fungal metabolite, an EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor and an antineoplastic agent. It is an organic polycyclic compound, a polyketide, an enone, an enamide, an enol, a spiro compound, an aromatic ether, a polyphenol, an aromatic ketone, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a tertiary alpha-hydroxy ketone and a primary carboxamide.


The molecule <smiles>[H][As+]([H])([H])[H]</smiles> <smiles>[H][As+]([H])([H])[H]</smiles> is arsonium. It is a conjugate acid of arsane . It is also related to or classified as arsenic hydride , onium cation , arsonium ion .


The molecule <smiles>CCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O</smiles> <smiles>CCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O</smiles> is an L-cysteine derivative that results when maleimide reacts with the thiol group of L-cysteine forming a thioether bond. It is also related to or classified as organic sulfide  . It is also related to or classified as maleimides , L-cysteine derivative .


The molecule <smiles>O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O</smiles> <smiles>O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O</smiles> is alpha-ketoglutaric acid-13C4. It is a conjugate acid of alpha-ketoglutarate-13C4 . It is also related to or classified as (13)C-modified compound , dicarboxylic acid .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CC1=CC=CC=C1)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CC1=CC=CC=C1)=O</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyl-L-phenylalaninate .  It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as fatty amide .


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as HPODE(1-) .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having palmitoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>CCCCCCCC(=O)OCC</smiles> <smiles>CCCCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CN</smiles> is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.


The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC(O)=O</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate . It is also related to or classified as (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid  .


The molecule <smiles>C1CSC1</smiles> is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite.


The molecule <smiles>CC(C)(O)[C@@H](O)C([O-])=O</smiles> <smiles>CC(C)(O)[C@@H](O)C([O-])=O</smiles> is (R)-2,3-dihydroxy-3-methylbutanoate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2,3-dihydroxy-3-methylbutanoate  .


The molecule <smiles>C=C([C@H]1CC(O[C@](CC1)(C)O)=O)C</smiles> <smiles>C=C([C@H]1CC(O[C@](CC1)(C)O)=O)C</smiles> is A (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. Its functional parent is (1S,4R)-1-hydroxylimonen-2-one . It is also related to or classified as (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O</smiles> is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is also related to or classified as HPODE(1-) .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]</smiles> is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is a conjugate base of a 2',3,4-trihydroxy-trans-chalcone.


The molecule <smiles>COP(N)(=S)Oc1ccccc1C(=O)OC(C)C</smiles> <smiles>COP(N)(=S)Oc1ccccc1C(=O)OC(C)C</smiles> is isocarbophos. It has the role of agrochemical . It has the role of avicide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is isopropyl salicylate .   It is also related to or classified as isopropyl ester  . It is also related to or classified as organothiophosphate insecticide , salicylates , organic phosphonate , phosphonic ester .


The molecule <smiles>C=C([C@@H]1CC(O[C@@](CC1)(C)O)=O)C</smiles> <smiles>C=C([C@@H]1CC(O[C@@](CC1)(C)O)=O)C</smiles> is A (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. Its functional parent is (1R,4S)-1-hydroxylimonen-2-one . It is also related to or classified as (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])[O-])O</smiles> is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.


The molecule <smiles>O[C@H](C=O)C(=O)COP(O)(O)=O</smiles> <smiles>O[C@H](C=O)C(=O)COP(O)(O)=O</smiles> is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. Its functional parent is L-erythrose . It is also related to or classified as aldehyde  . It is also related to or classified as ketoaldose phosphate .


The molecule <smiles>NCCCC(O)=O</smiles> <smiles>NCCCC(O)=O</smiles> is A gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has the role of neurotransmitter . It has the role of signalling molecule . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyric acid . It is a conjugate acid of gamma-aminobutyrate . It is also related to or classified as monocarboxylic acid , gamma-amino acid .


The molecule <smiles>O(C1CCCCC1)CCCCOC2=CC=C(CCCOC3=C(C(=O)NC4CC(CCC4)C(O)=O)C=C(C=C3)C(O)=O)C=C2</smiles> <smiles>O(C1CCCCC1)CCCCOC2=CC=C(CCCOC3=C(C(=O)NC4CC(CCC4)C(O)=O)C=C(C=C3)C(O)=O)C=C2</smiles> is Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-[4-(cyclohexyloxy)butoxy]phenyl]propoxy]-. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(NC1=CC=CC=C1)NN</smiles> <smiles>O=C(NC1=CC=CC=C1)NN</smiles> is chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a. It is also related to or classified as ureas .


The molecule <smiles>C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1</smiles> is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol.


The molecule <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1</smiles> <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1</smiles> is A 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is also related to or classified as 2-phenylcyclopropan-1-amine  .


The molecule <smiles>C[NH+](C)C</smiles> <smiles>C[NH+](C)C</smiles> is an ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is a conjugate acid of trimethylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@H](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)COP(OC[C@H](CO)O)(=O)[O-]</smiles> <smiles>[C@H](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)COP(OC[C@H](CO)O)(=O)[O-]</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)C2=CC=CC=C2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)C2=CC=CC=C2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC</smiles> is A naturally occurring norditerpenoid alkaloid that is isolated from several species of Delphinium. It is a highly potent and selective antagonist of alpha7 nicotinic acetylcholine receptors (IC50 = 2 nM). It has the role of phytotoxin . It has the role of nicotinic antagonist . It has the role of plant metabolite .  It is also related to or classified as ether  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboximide  . It is also related to or classified as diterpene alkaloid , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C</smiles> <smiles>C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-) , organic molecular entity .


The molecule <smiles>C[N+]1(CCCCC1)CCCS([O-])(=O)=O</smiles> <smiles>C[N+]1(CCCCC1)CCCS([O-])(=O)=O</smiles> is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. It is also related to or classified as ammonium betaine .


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of Escherichia coli metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>COP(=O)(OC)OC(Br)C(Cl)(Cl)Br</smiles> <smiles>COP(=O)(OC)OC(Br)C(Cl)(Cl)Br</smiles> is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has the role of acaricide . It has the role of antibacterial agent . It has the role of agrochemical . It has the role of antifungal agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as dialkyl phosphate , organophosphate insecticide .


The molecule <smiles>[C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is a inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol and a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-).


The molecule <smiles>CCC(O)CC(=O)C(O)=O</smiles> <smiles>CCC(O)CC(=O)C(O)=O</smiles> is A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. Its functional parent is hexanoic acid . It is a conjugate acid of 4-hydroxy-2-oxohexanoate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as hydroxy fatty acid , 4-hydroxy monocarboxylic acid , oxo fatty acid .


The molecule <smiles>C(CCCSSCCCC([O-])=O)([O-])=O</smiles> <smiles>C(CCCSSCCCC([O-])=O)([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]</smiles> <smiles>C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]</smiles> is an A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4. It has the role of bacterial metabolite . It is a conjugate acid of aurachin B(1-) . It is also related to or classified as quinoline N-oxide , heteroaryl hydroxy compound , olefinic compound , A-type aurachin .


The molecule <smiles>C(C([O-])=O)(CO)(CO)[NH3+]</smiles> <smiles>C(C([O-])=O)(CO)(CO)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a tetrol.


The molecule <smiles>NC(CCO)C(O)=O</smiles> <smiles>NC(CCO)C(O)=O</smiles> is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has the role of metabolite . It is a conjugate acid of homoserinate . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>SCCCC([O-])=O</smiles> <smiles>SCCCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[K+].[H]C([O-])=O</smiles> <smiles>[K+].[H]C([O-])=O</smiles> is the potassium salt of formic acid. It has the role of buffer . Its functional parent is formic acid . It is also related to or classified as potassium salt , one-carbon compound .


The molecule <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A C21-steroid that is cortisone in which the oxo group at position 20 is replaced by a hydroxy group. It has the role of human urinary metabolite . Its functional parent is cortisone .    It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N</smiles> is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside.


The molecule <smiles>OC(=O)C1CC(NC(=O)C2=C(OCCCC3=CC=C(OCCCCOC4=CC=CC=C4)C=C3)C=CC(=C2)C(O)=O)CCC1</smiles> <smiles>OC(=O)C1CC(NC(=O)C2=C(OCCCC3=CC=C(OCCCCOC4=CC=CC=C4)C=C3)C=CC(=C2)C(O)=O)CCC1</smiles> is Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]-. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]([C@H](C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@H]([C@H](C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O</smiles> is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.


The molecule <smiles>C(C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)[NH3+]</smiles> <smiles>C(C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)O</smiles> <smiles>C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)O</smiles> is A phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has the role of plant metabolite . Its functional parent is tyramine .  It is also related to or classified as catechols  . It is also related to or classified as polyphenol , phenethylamine alkaloid , secondary amino compound .


The molecule <smiles>[Li+].[O-][N+]([O-])=O</smiles> <smiles>[Li+].[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of lithium. It has the role of oxidising agent . It is also related to or classified as lithium salt , inorganic nitrate salt .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide comprising a (2->6), (1->4), (1->3), (1->4), (1->3) sequence of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. It derives from an allodeoxycholic acid. It is a conjugate acid of an allodeoxycholoyl-CoA(4-).


The molecule <smiles>[O-]C(=O)CC([S-])C([O-])=O</smiles> <smiles>[O-]C(=O)CC([S-])C([O-])=O</smiles> is thiomalate(3-). Its functional parent is succinate(2-) . It is also related to or classified as carboxylic acid trianion .


The molecule <smiles>[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N</smiles> <smiles>[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N</smiles> is A member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has the role of anticoagulant . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It is also related to or classified as carboxamidine  . It is also related to or classified as dicarboxylic acid monoamide , azetidines , secondary amino compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.


The molecule <smiles>C1(=C(C=C2C(=C1)[C@]34[C@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> <smiles>C1(=C(C=C2C(=C1)[C@]34[C@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has the role of plant metabolite .  It is also related to or classified as phenols  .      It is also related to or classified as enone  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , bridged compound , organic heterotetracyclic compound , cyclic ketone , tertiary amino compound .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A coenzyme variant specific to Mycobacterium tuberculosis. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is also related to or classified as oligopeptide  . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O</smiles> is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a C17 sphingosine and a docosanoic acid.


The molecule <smiles>Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O</smiles> <smiles>Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O</smiles> is A member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has the role of protein kinase inhibitor . It is also related to or classified as polyphenol , C-nitro compound , xanthones .


The molecule <smiles>BrC1=C(Br)[C@H](O)[C@H](C1=C)O</smiles> <smiles>BrC1=C(Br)[C@H](O)[C@H](C1=C)O</smiles> is 3,4-Dibromo-5-methylenecyclopent-3-ene-1,2-diol. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .


The molecule <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has the role of plant metabolite .  It is also related to or classified as phenols  .      It is also related to or classified as enone  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , bridged compound , organic heterotetracyclic compound , cyclic ketone , tertiary amino compound .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. Its functional parent is coenzyme F420-6 . It is also related to or classified as oligopeptide  . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>[C@H](C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)(C(=O)[O-])N</smiles> <smiles>[C@H](C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)(C(=O)[O-])N</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>C[C@@H](CCO)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and a primary alcohol.


The molecule <smiles>[NH3+][C@@H](CC1=CC=C(O)C(Cl)=C1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC1=CC=C(O)C(Cl)=C1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-chloro-L-tyrosine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A linear tetrasaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked in sequence (1->4), (1->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl</smiles> <smiles>[C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl</smiles> is A hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC</smiles> <smiles>C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC</smiles> is A phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has the role of plant metabolite . Its functional parent is norbelladine . It is also related to or classified as guaiacols  . It is also related to or classified as polyphenol , phenethylamine alkaloid , secondary amino compound .


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C</smiles> is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has the role of hapten . Its functional parent is ecgonine . It is also related to or classified as monocarboxylic acid , benzoate ester , azabicycloalkane .


The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@@]3(CCC4=C([C@H]3CC2=O)COC4=O)C)O</smiles> is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone.


The molecule <smiles>CCOP(=O)(SC(C)CC)N1CCSC1=O</smiles> <smiles>CCOP(=O)(SC(C)CC)N1CCSC1=O</smiles> is fosthiazate. It has the role of nematicide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic phosphonate , phosphonic ester .


The molecule <smiles>[C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1</smiles> <smiles>[C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of (1R,2S)-tranylcypromine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C(\CCCCCCCC(=O)NCC(O)=O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)NCC(O)=O)=C\CCCCCCCC</smiles> is A fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has the role of metabolite . Its functional parent is oleic acid . It is a conjugate acid of N-oleoylglycinate . It is also related to or classified as N-acylglycine 18:1  . It is also related to or classified as fatty amide .


The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a palmitoleic acid.


The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[O-])C)[O-]</smiles> <smiles>C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[O-])C)[O-]</smiles> is an organic anion that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>OP(O)(=O)CP(O)(O)=O</smiles> <smiles>OP(O)(=O)CP(O)(O)=O</smiles> is A 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has the role of chelator . It has the role of bone density conservation agent . It is also related to or classified as 1,1-bis(phosphonic acid)  .


The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation .


The molecule <smiles>CNC(=O)CSP(=O)(OC)OC</smiles> <smiles>CNC(=O)CSP(=O)(OC)OC</smiles> is omethoate. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is N-methyl-2-sulfanylacetamide . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]</smiles> is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Camelliaside b. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(C)Cl</smiles> <smiles>CCC(C)Cl</smiles> is A chloroalkane that is butane which carries a chloro group at position 2. It is also related to or classified as chloroalkane  .


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , organic sulfur anion .


The molecule <smiles>Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A hydrochloride obtained by combining 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide with one molar equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has the role of cofactor . It has the role of fundamental metabolite . It is a conjugate acid of NADPH(4-) . It is also related to or classified as NAD(P)H , NADP .


The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is A mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(=CC=4OC(=CC(=O)C4C3O)C)C=CC2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(=CC=4OC(=CC(=O)C4C3O)C)C=CC2)CO</smiles> is Cassiaside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C1CC(OC1)C(Cl)Cl</smiles> is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.


The molecule <smiles>[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O</smiles> <smiles>[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O</smiles> is A carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has the role of antibacterial agent . It has the role of antibacterial drug . It has the role of drug allergen . It is also related to or classified as organic sulfide  . It is also related to or classified as carbapenemcarboxylic acid , pyrrolidinecarboxamide , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O</smiles> <smiles>S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C</smiles> is published in DOI:10.1080/00021369.1989.10869245. Major species at pH 7.3. It is also related to or classified as amino-acid betaine .


The molecule <smiles>C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl</smiles> <smiles>C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl</smiles> is A hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 , hydrochloride , pyridinium salt .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> is A linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as linolenate .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C(NC(C)(C)C(O)=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O=C(NC(C)(C)C(O)=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> is Finasteride Carboxylic Acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(CCC=O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 20-oxoleukotriene B4(1-).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C([O-])=O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C([O-])=O)[C@]31[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of platensimycin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O</smiles> is A dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component. It is a conjugate acid of dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O</smiles> is A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. Its functional parent is (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid . It is a conjugate acid of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid , trienoic fatty acid .


The molecule <smiles>O([C@@H]([C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)C[C@H](CCCCCCCC[C@H](O)C(=O)C)C)[C@@H](CCCC)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>O([C@@H]([C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)C[C@H](CCCCCCCC[C@H](O)C(=O)C)C)[C@@H](CCCC)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin py4. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has a role as an antifungal agent, a fragrance and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.


The molecule <smiles>O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> <smiles>O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> is A prephenic acid having (1s,4s)-cis-configuration. It is a conjugate acid of (1s,4s)-prephenate(2-) . It is also related to or classified as prephenic acid  .


The molecule <smiles>O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A L-xylopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-xylopyranose  .


The molecule <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](CCCCCC[C@@H](O)C[C@H](O)C(=O)C)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](CCCCCC[C@@H](O)C[C@H](O)C(=O)C)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin py2. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O</smiles> is A thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is carbocyclic thromboxane A2(1-) . It is also related to or classified as hydroxy fatty acid anion , thromboxane anion .


The molecule <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H]([NH3+])C1</smiles> <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H]([NH3+])C1</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of (1S,2R)-tranylcypromine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O</smiles> is A 9,11,15-octadecatrienoic acid in which the configuration of the double bonds at positions 9 and 15 is Z, while that of the double bond at position 11 is E. It is also related to or classified as 9,11,15-octadecatrienoic acid  .


The molecule <smiles>N[C@@H](CCNC(=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCNC(=O)C(O)=O)C(O)=O</smiles> is A  monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has the role of metabolite . Its functional parent is oxalic acid . Its functional parent is L-2,4-diaminobutyric acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>O=C1C2=C(N(C3=C1C=CC=C3O)C)C=C(O)C=C2O</smiles> <smiles>O=C1C2=C(N(C3=C1C=CC=C3O)C)C=C(O)C=C2O</smiles> is 1,3,5-Trihydroxy-10-methylacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin.


The molecule <smiles>C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O</smiles> <smiles>C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O</smiles> is A pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of pyridoxal . It is also related to or classified as vitamin B6 , pyridinium ion .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> is A thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is carbocyclic thromboxane A2(1-) .  It is also related to or classified as (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as thromboxane anion .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is A macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has the role of metabolite . Its functional parent is erythronolide B . It is also related to or classified as glycoside  . It is also related to or classified as macrolide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as 13-HPODE(1-)  .


The molecule <smiles>CC(C)OC(=O)c1ccccc1O</smiles> <smiles>CC(C)OC(=O)c1ccccc1O</smiles> is A benzoate ester that is the isopropyl ester of salicylic acid. Its functional parent is salicylic acid .  It is also related to or classified as phenols  . It is also related to or classified as isopropyl ester  . It is also related to or classified as salicylates , benzoate ester .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C\\C(=O)C(=O)O)O</smiles> is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C</smiles> is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as hydroxy fatty acid anion , thromboxane anion , organic molecular entity .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[H]C(=O)c1c(CO)cnc(C)c1O</smiles> <smiles>[H]C(=O)c1c(CO)cnc(C)c1O</smiles> is A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as methylpyridines , vitamin B6 , monohydroxypyridine , pyridinecarbaldehyde , hydroxymethylpyridine .


The molecule <smiles>C(CCCCCCC/C=C\C=C\[C@@H](CCCCC)OO)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\C=C\[C@@H](CCCCC)OO)(=O)O</smiles> is the (R)-enantiomer of 13-HPODE. Its functional parent is octadeca-9,11-dienoic acid . It is a conjugate acid of 13(R)-HPODE(1-) . It is also related to or classified as 13-HPODE  .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is A macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has the role of metabolite . Its functional parent is erythronolide B . It is also related to or classified as glycoside  . It is also related to or classified as macrolide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has a role as an antimalarial, an antiplasmodial drug and a metabolite. It is an isoquinoline alkaloid, an aromatic ether, a member of naphthols, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.


The molecule <smiles>CC(N)(Cc1cnc[nH]1)C(O)=O</smiles> <smiles>CC(N)(Cc1cnc[nH]1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has the role of human urinary metabolite . Its functional parent is histidine . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@H]1CO)C=2C(=O)N(C(=O)NC2)C</smiles> <smiles>O1[C@H]([C@H](O)[C@H](O)[C@H]1CO)C=2C(=O)N(C(=O)NC2)C</smiles> is 3-Methylpseudouridine. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>CCCCCC(OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCC(OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as HPODE(1-) .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)C</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.


The molecule <smiles>[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1</smiles> <smiles>[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1</smiles> is an anthocyanidin chloride that has delphinidin as the cationic counterpart. It is also related to or classified as anthocyanidin chloride  .


The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O</smiles> is A hexosamine having a 3-amino-3,6-dideoxy-alpha-D-galactose structure. It is also related to or classified as hexosamine  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 5-oxo-ETE.


The molecule <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)CC)=C(C2C)C=C</smiles> <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)CC)=C(C2C)C=C</smiles> is chlorophyll a' is the C13(2)-epimer of chlorophyll a. It is also related to or classified as chlorophyll  .


The molecule <smiles>P(OCCNC1OC(C(O)C(O)C1O)CO)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(O)=O</smiles> <smiles>P(OCCNC1OC(C(O)C(O)C1O)CO)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(O)=O</smiles> is Hexosyl lpe 16:0. It is also related to or classified as carbohydrate phosphate , monosaccharide derivative .


The molecule <smiles>[H][C@]1(CCCCN1)C([O-])=O</smiles> <smiles>[H][C@]1(CCCCN1)C([O-])=O</smiles> is A pipecolate that is the conjugate acid of L--pipecolic acid. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as pipecolate  .


The molecule <smiles>CCCN(CCC)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccccc1</smiles> <smiles>CCCN(CCC)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccccc1</smiles> is the (S)-enantiomer of the racemic drug proglumide. It is also related to or classified as N(2)-benzoyl-N,N-dipropyl-alpha-glutamine  . It is also related to or classified as L-glutamic acid derivative .


The molecule <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1.Cl</smiles> <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1.Cl</smiles> is A hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O</smiles> is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O</smiles> is A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. Its functional parent is 3-amino-3,6-dideoxy-alpha-D-galactopyranose . It is a conjugate acid of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/OS(=O)(=O)[O-]</smiles> is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.


The molecule <smiles>C1(O)=C(C)N=CC(CO)=C1CN.Cl</smiles> <smiles>C1(O)=C(C)N=CC(CO)=C1CN.Cl</smiles> is A hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has the role of iron chelator . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of nephroprotective agent . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 , hydrochloride .


The molecule <smiles>C1(COP(OP([O-])([O-])=O)([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> <smiles>C1(COP(OP([O-])([O-])=O)([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is major microspecies at pH 7.3. It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , organophosphate oxoanion .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is NADP(+). It has the role of cofactor . It has the role of fundamental metabolite . It is a conjugate acid of NADP zwitterion . It is a conjugate acid of NADP(3-) . It is also related to or classified as NAD(P)(+) , NADP .


The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 6-deoxysugar 6-deoxyallose. It is also related to or classified as mycinamicin .


The molecule <smiles>CC1=CC=C(Cl)C=C1C(O)=O</smiles> <smiles>CC1=CC=C(Cl)C=C1C(O)=O</smiles> is A member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by methyl and chloro groups, respectively. It is also related to or classified as chlorobenzoic acid , toluenes , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-beta-D-mannose. Its functional parent is beta-D-mannose . It is also related to or classified as 2-deoxy-2-fluoro-D-mannopyranose  .


The molecule <smiles>Cc1ncc(CO)c(C[NH3+])c1O</smiles> <smiles>Cc1ncc(CO)c(C[NH3+])c1O</smiles> is an ammonium ion that is the conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of pyridoxamine . It is also related to or classified as organic cation , vitamin B6 , ammonium ion derivative .


The molecule <smiles>O[As]([O-])(=O)c1ccccc1</smiles> <smiles>O[As]([O-])(=O)c1ccccc1</smiles> is the organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid. It is also related to or classified as organoarsonic acid anion .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 17-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose. It is also related to or classified as mycinamicin .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C(CCCCCCCCCCO)CCCCCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 21-hydroxyhenicosanoate.


The molecule <smiles>NC1=C(C=C(Cl)C=C1)C(O)=O</smiles> <smiles>NC1=C(C=C(Cl)C=C1)C(O)=O</smiles> is A member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by amino and chloro groups, respectively. It is also related to or classified as aminobenzoic acid , chlorobenzoic acid , monochlorobenzenes .


The molecule <smiles>CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31</smiles> is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.


The molecule <smiles>C(=O)(C1=CC=C(C=C1)O)OCC</smiles> <smiles>C(=O)(C1=CC=C(C=C1)O)OCC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol,. It has the role of antifungal agent . It has the role of antimicrobial food preservative . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as ethyl ester  . It is also related to or classified as paraben  .


The molecule <smiles>C1=C(OS(O)(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]</smiles> <smiles>C1=C(OS(O)(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]</smiles> is A steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has the role of antineoplastic agent . It has the role of estrogen . Its functional parent is 17alpha-ethynylestradiol . It is a conjugate acid of 17alpha-ethynylestradiol 3-sulfate(1-) .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid sulfate .


The molecule <smiles>C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is also related to or classified as amino sugar , trideoxyhexose derivative .


The molecule <smiles>C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> <smiles>C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is major microspecies at pH 7.3. It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , organophosphate oxoanion .


The molecule <smiles>CC1=CC(=CC=C1)C(=O)NCC(=O)O</smiles> is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)C)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)C)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO</smiles> is Icarin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(SO)C=C</smiles> <smiles>C(SO)C=C</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as S-alkylsulfenic acid  .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O</smiles> <smiles>C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O</smiles> is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group. Its functional parent is glutathione . It is a conjugate acid of S-(2,4-dinitrophenyl)glutathione(1-) . It is also related to or classified as glutathione conjugate .


The molecule <smiles>CCOP(=S)(CC)Sc1ccccc1</smiles> <smiles>CCOP(=S)(CC)Sc1ccccc1</smiles> is fonofos. It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C(O)=C5)=CC(=[OH+])C=C4OC(=C3)C)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C(O)=C5)=CC(=[OH+])C=C4OC(=C3)C)CO</smiles> is Pyranodelphinin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C(=C1)S(=O)(=O)O)O)O</smiles> is a dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of a 2,3-dihydroxybenzenesulfonate.


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is molybdopterin cytosine dinucleotide protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(O)C)C</smiles> <smiles>[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(O)C)C</smiles> is A member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is also related to or classified as tertiary allylic alcohol  .  It is also related to or classified as diterpenoid  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is the 6-trans,12S-isomer of leukotriene B4. Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is a conjugate acid of Delta(6)-trans-12-epi-leukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of pseudaminate . It is also related to or classified as ketoaldonic acid derivative .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a pregnane.


The molecule <smiles>CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12</smiles> <smiles>CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12</smiles> is A secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It is also related to or classified as alkaloid  . It is also related to or classified as secondary amino compound .


The molecule <smiles>[C@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C</smiles> <smiles>[C@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (+)-kolavenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1(O)=C(C)N=CC(CO)=C1CN.Cl.Cl</smiles> <smiles>C1(O)=C(C)N=CC(CO)=C1CN.Cl.Cl</smiles> is A hydrochloride obtained by combining pyridoxamine with two molar equivalents of hydrochloric acid. Used for treatment of diabetic nephropathy. It has the role of iron chelator . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of nephroprotective agent . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 , hydrochloride .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(C(/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC</smiles> <smiles>C(C(/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC</smiles> is A leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is a conjugate acid of 12-oxo-6-trans-leukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>[Na+].[O-]C(=O)CF</smiles> <smiles>[Na+].[O-]C(=O)CF</smiles> is sodium fluoroacetate. It has the role of rodenticide . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 16-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C(CP(=O)(O)O)O</smiles> is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).


The molecule <smiles>OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2O)C(O)CC5)C3OC)COC)CC</smiles> <smiles>OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2O)C(O)CC5)C3OC)COC)CC</smiles> is Fuziline. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C</smiles> <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide anion that is the conjugate base of Gly-Glu, obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group. It is a conjugate base of a Gly-Glu.


The molecule <smiles>OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)OS([O-])(=O)=O)O)CC4)(CC3)C)[H])(CC2)[H])[H])C=C1</smiles> <smiles>OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)OS([O-])(=O)=O)O)CC4)(CC3)C)[H])(CC2)[H])[H])C=C1</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 17-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> <smiles>C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> is A leukotriene anion that is the conjugate base of 6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion , leukotriene anion .


The molecule <smiles>[H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>[H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O</smiles> is an organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1C=CC2C=CC12</smiles> <smiles>C1C=CC2C=CC12</smiles> is bicyclo[3.2.0]hepta-2,6-diene. It is also related to or classified as ortho-fused bicyclic hydrocarbon , polycyclic olefin .


The molecule <smiles>COC1=CC2=C(C=C1)N(C=C2CC(=O)NO)C(=O)C3=CC=C(C=C3)Cl</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin.


The molecule <smiles>[H]P([H])[H]</smiles> <smiles>[H]P([H])[H]</smiles> is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has the role of fumigant insecticide . It has the role of carcinogenic agent . It is a conjugate acid of phosphanide . It is also related to or classified as phosphanes  . It is also related to or classified as phosphine  . It is also related to or classified as mononuclear parent hydride .


The molecule <smiles>C[C@](N)(CC1=CN=CN1)C(O)=O</smiles> <smiles>C[C@](N)(CC1=CN=CN1)C(O)=O</smiles> is an alpha-methylhistidine that has L-configuration. Its functional parent is L-histidine . It is also related to or classified as alpha-methylhistidine  .


The molecule <smiles>[H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>[H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O</smiles> is A carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid. Its functional parent is 5-dehydro-4-deoxy-D-glucuronic acid . It is a conjugate acid of 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-) . It is also related to or classified as aldehyde  . It is also related to or classified as monocarboxylic acid , carbohydrate sulfate .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)C</smiles> is Luteolin 7,3'-dimethyl ether 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. It derives from a sphing-4-enine and a sphingosine.


The molecule <smiles>OC(=O)C1=CC=CC(I)=C1</smiles> <smiles>OC(=O)C1=CC=CC(I)=C1</smiles> is an iodobenzoic acid with a single iodo substituent placed at the 3-position. It is also related to or classified as iodobenzoic acid .


The molecule <smiles>[C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(C=C4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO</smiles> <smiles>[C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(C=C4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO</smiles> is A diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as furans , organic heteropentacyclic compound .


The molecule <smiles>OCCCCCCCCCCCCO</smiles> <smiles>OCCCCCCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 12. It has the role of Escherichia coli metabolite . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>C1(O)=C(C)[NH+]=CC(CO)=C1C[NH3+]</smiles> <smiles>C1(O)=C(C)[NH+]=CC(CO)=C1C[NH3+]</smiles> is A pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of pyridoxaminium(1+) . It is also related to or classified as vitamin B6 , pyridinium ion .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)OS([O-])(=O)=O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)OS([O-])(=O)=O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estrone 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is NADP zwitterion. It has the role of fundamental metabolite . It is also related to or classified as NADP .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate acid of UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NC(CC(N)=O)C([O-])=O</smiles> <smiles>NC(CC(N)=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCC(C)CCC(C)CCCCC(C)C</smiles> is an alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10. It has a role as a human metabolite. It derives from a hydride of a dodecane.


The molecule <smiles>NC(=O)CC([NH3+])C(O)=O</smiles> <smiles>NC(=O)CC([NH3+])C(O)=O</smiles> is asparaginium. It is a conjugate acid of asparagine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C(C/C=C(/CC/C=C(/CC[C@H]1C(O1)(C)C)\C)\C)/C=C(/CC/C=C(/CC[C@H]2C(O2)(C)C)\C)\C</smiles> <smiles>C(C/C=C(/CC/C=C(/CC[C@H]1C(O1)(C)C)\C)\C)/C=C(/CC/C=C(/CC[C@H]2C(O2)(C)C)\C)\C</smiles> is A squalene triterpenoid obtained by epoxidation accross the 2,3- and 22,23-double bonds of squalene. It has the role of plant metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as squalene triterpenoid .


The molecule <smiles>CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F</smiles> <smiles>CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F</smiles> is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has the role of serotonergic agonist . It has the role of appetite depressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as fenfluramine  .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> is A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose as the sugar component. It is a conjugate acid of UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-) . It is also related to or classified as UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose  .


The molecule <smiles>CN1C=NC(=N)C2=C1N=CN2</smiles> is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is henicosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d38:1)  . It is also related to or classified as ceramide  .


The molecule <smiles>[NH3+]CCc1ccccc1</smiles> <smiles>[NH3+]CCc1ccccc1</smiles> is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 2-phenylethylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having N,N-dimethylguanine as the nucleobase. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O</smiles> is A organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CN(C)S(=O)(=O)c1ccc(O)cc1</smiles> <smiles>CN(C)S(=O)(=O)c1ccc(O)cc1</smiles> is 4-hydroxy-N,N-dimethylbenzenesulfonamide. Its functional parent is 4-hydroxybenzenesulfonic acid . It is also related to or classified as sulfonamide  .


The molecule <smiles>C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N)N</smiles> is a C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a C-nucleoside phosphate, an aromatic amine, a nitrile and a pyrrolotriazine. It derives from a GS-441524.


The molecule <smiles>COP(=O)(OC)OC1=C(Cl)C2C=CCC12</smiles> <smiles>COP(=O)(OC)OC1=C(Cl)C2C=CCC12</smiles> is heptenophos. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organophosphate insecticide , trialkyl phosphate .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC/C=C(/CC/C=C(/CC[C@H]3C(O3)(C)C)\C)\C)C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC/C=C(/CC/C=C(/CC[C@H]3C(O3)(C)C)\C)\C)C)[H])(C)C)O</smiles> is A triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has the role of plant metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as carbobicyclic compound , olefinic compound .


The molecule <smiles>[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)=O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)=O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is a tetralinoleoyl cardiolipin with an oxidized glycerol. It is also related to or classified as cardiolipin ketone(2-)  .