The molecule <smiles>C1=CC=C(C(=C1)C=O)C(=O)O</smiles> is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite and a drug metabolite. It is an aldehydic acid and a member of benzaldehydes. It is a conjugate acid of a 2-formylbenzoate.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a secondary alcohol and a hydroxy carboxylic acid. It is a conjugate acid of a cochalate. It derives from a hydride of an oleanane.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group. It is a penamcarboxylate and a monocarboxylic acid anion. It is a conjugate base of a 6-formamidopenicillanic acid.


The molecule <smiles>CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A retinoid anion that is the conjugate base of all-trans-13,14-dihydroretinoic acid, 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 retinoid anion .


The molecule <smiles>N1C(N=C2C(C1=O)=NC(=CN2CCO)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC(=CN2CCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of a 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-).


The molecule <smiles>[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1</smiles> <smiles>[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1</smiles> is cyclo-nonaoxidotritungstate(2-). It is also related to or classified as inorganic aromatic compound , tungsten oxide .


The molecule <smiles>C(=C/[N+](=O)[O-])\\C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-nitroacrylic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 22:6 in which the remaining acyl group is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl. It has a role as a human metabolite and a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)[O-])C(=O)CC(C(=O)[O-])[NH3+]</smiles> is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is a conjugate base of a xanthommatin.


The molecule <smiles>C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O</smiles> is a glucuronolactone. It has a role as a human metabolite and a mouse metabolite. It derives from a D-glucuronic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CC=O)C)\C)=C(C)CCC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CC=O)C)\C)=C(C)CCC1</smiles> is all-trans-13,14-dihydroretinal. Its functional parent is all-trans-13,14-dihydroretinol . It is also related to or classified as retinals .


The molecule <smiles>CC(=O)C(O)=O</smiles> <smiles>CC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has the role of cofactor . It has the role of fundamental metabolite . Its functional parent is propionic acid . It is a conjugate acid of pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is a N-acylphytosphingosine and a N-palmitoyl-sphingoid base.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO</smiles> is 3-(4-tert-butylphenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O.N.N.[Pt+2]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pApG), coordinated to platinum through the adenine and guanine N(7) atoms. It contains a 5'-d(pApG)-3'.


The molecule <smiles>C=CCCC(=O)O</smiles> is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate.


The molecule <smiles>CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C.Cl</smiles> is a hydrochloride obtained by combining telavancin and hydrochloric acid. The composition of the compound is telavancin.nHCl where n = 1-3. Used for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It contains a telavancin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides.


The molecule <smiles>[H]C(O)(C=1C=CC=CC1)CC([H])(N=C(O)CCCCCCCCCCC)CO</smiles> <smiles>[H]C(O)(C=1C=CC=CC1)CC([H])(N=C(O)CCCCCCCCCCC)CO</smiles> is HPA-12. It has the role of EC 2.7.11.* (protein-serine/threonine kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.


The molecule <smiles>CC(=O)NC1=CC=CC=C1C(=O)N</smiles> is a member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a member of benzamides and a member of acetamides.


The molecule <smiles>CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12</smiles> <smiles>CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of sedative . It has the role of environmental contaminant .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>CCCC(=O)OP(=O)(O)O</smiles> is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-).


The molecule <smiles>CC(CCC(=O)C)O</smiles> is a ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group. It is a ketone and a secondary alcohol.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>[O-][N+]#Cc1ccccc1</smiles> <smiles>[O-][N+]#Cc1ccccc1</smiles> is benzonitrile oxide. Its functional parent is benzonitrile . It is also related to or classified as nitrile oxide  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. It derives from a L-phenylalanine and a L-lysine.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is a conjugate base of a GDP-L-galactose.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)CCC(C)C</smiles> is a 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has a role as an EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor. It is a 3beta-sterol and a cholestanoid.


The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(C)=O)OC)O)O</smiles> <smiles>C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(C)=O)OC)O)O</smiles> is this is compound 6 in pmid:31045362.  It is also related to or classified as phenols  . It is also related to or classified as naphtho-alpha-pyrone , heptaketide .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N</smiles> is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl)-lipid IVA.


The molecule <smiles>CC1=C(C)C(C)=C(C(C)=C1C)C1=NCC(=O)N(C2=CC=C(Cl)C=C12)C(C)(C)C</smiles> <smiles>CC1=C(C)C(C)=C(C(C)=C1C)C1=NCC(=O)N(C2=CC=C(Cl)C=C12)C(C)(C)C</smiles> is A deuterated compound that is diazepam in which all eight hydrogen atoms of the methyl and phenyl groups are replaced by deuterium. Its functional parent is diazepam . It is also related to or classified as deuterated compound .


The molecule <smiles>C(CC(=O)O)CC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a glutarate. It is a conjugate base of a glutaric acid. It is a conjugate acid of a glutarate(2-).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and an alpha-D-galactose.


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]</smiles> is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has a role as a histological dye. It is an organic chloride salt and a zinc molecular entity. It contains a zinc dichloride and a fast blue B.


The molecule <smiles>Cl[W-](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>Cl[W-](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachlorotungstate(1-). It is also related to or classified as tungsten coordination entity , perchlorometallate anion .


The molecule <smiles>O=C(O)C(C(O)=O)(C)C</smiles> <smiles>O=C(O)C(C(O)=O)(C)C</smiles> is A dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has the role of fatty acid synthesis inhibitor . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC</smiles> is a diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a polyether, a diterpene alkaloid, a secondary alcohol, an organic heteropolycyclic compound, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has the role of mouse metabolite . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as 1,2-dioleoylglycerol  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a Brassica napus metabolite.


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C3C=C8CCCN9C8=C7CCC9)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is a cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an iminium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.


The molecule <smiles>CN(C)CCC=C1c2ccccc2CCc2ccccc12</smiles> <smiles>CN(C)CCC=C1c2ccccc2CCc2ccccc12</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has the role of tropomyosin-related kinase B receptor agonist . It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as tertiary amine  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O</smiles> is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is also related to or classified as O(4)-phosphonatotyrosine(2-)  .


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a sulfoglucobrassicin(1-).


The molecule <smiles>CC(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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an organophosphate oxoanion that is the tetraanion formed from 2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA.


The molecule <smiles>O=C(O)C=CC(=C(C(O)=O)Cl)Cl</smiles> <smiles>O=C(O)C=CC(=C(C(O)=O)Cl)Cl</smiles> is A dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of 2,3-dichloromuconate(2-) . It is also related to or classified as dichloromuconic acid .


The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N</smiles> is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. It has a role as a fluorochrome and a histological dye. It is an imine and a substituted aniline. It is a conjugate base of a new fuchsin(1+).


The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone, an ether and a 3-oxo-5alpha-steroid.


The molecule <smiles>NP(=N)(c1ccccc1)c1ccccc1</smiles> <smiles>NP(=N)(c1ccccc1)c1ccccc1</smiles> is A phosphinamidine having two phenyl groups attached to the phosphorus. Its functional parent is diphenylphosphinic acid . It is also related to or classified as phosphinamidine  .


The molecule <smiles>C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C([O-])=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)[O-])OCO6</smiles> <smiles>C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C([O-])=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)[O-])OCO6</smiles> is A phenolate anion resulting from the deprotonation of the two hydroxy groups at position 5 and 12 of cercosporin. Major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonin.


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C</smiles> is a member of the class of dihydrochalcones that is the alpha,beta-dihydro derivative of xanthohumol. Isolated from Humulus lupulus, it exhibits inhibition of NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of dihydrochalcones, a polyphenol and an aromatic ether.


The molecule <smiles>[2H]C([2H])([2H])N(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> <smiles>[2H]C([2H])([2H])N(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is A deuterated compound that is amitriptyline in which three hydrogen atoms of the methyl group are replaced by deuterium. Its functional parent is amitriptyline . It is also related to or classified as deuterated compound .


The molecule <smiles>COC1=C(C=C(C=C1)NC2=C3C=C(SC3=NC=N2)C4=CC=CC=C4)OC</smiles> <smiles>COC1=C(C=C(C=C1)NC2=C3C=C(SC3=NC=N2)C4=CC=CC=C4)OC</smiles> is N-(3,4-dimethoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C1=CC=C2C(=C1)C=COC2=O</smiles> is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene.


The molecule <smiles>CCCCCCCCCC1=C(C(=C2C3=CC=CC4=C3C(=CC=C4)C2=C1C5=CC=C(C=C5)Br)C6=CC=C(C=C6)Br)CCCCCCCC</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively. It derives from a hydride of a fluoranthene.


The molecule <smiles>C(CC=CC)C=CC</smiles> <smiles>C(CC=CC)C=CC</smiles> is an alkadiene that is octane with the two double bonds located at positions 2 and 6. It is also related to or classified as alkadiene  .


The molecule <smiles>CCCCCSCC(=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</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. It derives from an octanoyl-CoA and a 2-(pentylsulfanyl)acetic acid.


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)[O-])C</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 3 and 4. It derives from a benzoate. It is a conjugate base of a 3,4-dimethylbenzoic acid.


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.


The molecule <smiles>[119Sn]</smiles> is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34</smiles> is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has the role of hallucinogen . It has the role of serotonergic agonist . It has the role of dopamine agonist . Its functional parent is lysergamide . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organic heterotetracyclic compound , ergoline alkaloid .


The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of a beta-L-galactose 1-phosphate(2-).


The molecule <smiles>CC(=O)OCC1=CC(=C(C=C1)OC)OC</smiles> is an acetate ester obtained by the formal condensation of (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. It is an acetate ester and a dimethoxybenzene. It derives from a (3,4-dimethoxyphenyl)methanol.


The molecule <smiles>N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1</smiles> is N,N',P,P-tetraphenylphosphinimidic amide. Its functional parent is P,P-diphenylphosphinimidic amide . It is also related to or classified as phosphinamidine  .


The molecule <smiles>C12=C(C3=C(C=C(C(=C3C=C1C[C@H](OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(O[C@@H](C6)CC(OC)=O)=O)OC)O)O</smiles> <smiles>C12=C(C3=C(C=C(C(=C3C=C1C[C@H](OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(O[C@@H](C6)CC(OC)=O)=O)OC)O)O</smiles> is A dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate  in which the the 3 and 3' positions (bearing the 2-methoxy-2-oxoethyl (CH2CO2Me) groups) both have S configuration, while the 6 and 6' positions (where the binaphthopyran units are linked) have Sa configuration (the P atropisomer). It is found in trace amounts (with much greater amounts of the M atropisomer) in the fungus Paecilomyces variotii derived from the inner tissues of the giant jellyfish Nemopilema nomurai. Its functional parent is semiviriditoxin . It is also related to or classified as dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate  .


The molecule <smiles>CC(CCO)O</smiles> is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a butanediol and a glycol. It derives from a hydride of a butane.


The molecule <smiles>OC(C(O)C=N)CO</smiles> <smiles>OC(C(O)C=N)CO</smiles> is A triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4.  It is also related to or classified as aldimine  . It is also related to or classified as triol .


The molecule <smiles>C(=C\\C=O)\\C=C(/C(=O)[O-])\\N</smiles> is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic 6-semialdehyde.


The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1</smiles> <smiles>[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1</smiles> is an ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol. It is a conjugate acid of arformoterol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.


The molecule <smiles>[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C(C)(C)C)C(=O)N(CC)CC</smiles> <smiles>[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C(C)(C)C)C(=O)N(CC)CC</smiles> is A deuterated compound that is  lysergic acid diethylamide in which the three methyl hydrogens are replaced by deuterium. Its functional parent is lysergic acid diethylamide . It is also related to or classified as deuterated compound .


The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl</smiles> is the hydrochloride salt of promethazine. It has a role as an antipruritic drug, a H1-receptor antagonist, a local anaesthetic, an antiemetic, a sedative, an anti-allergic agent and an anticoronaviral agent. It contains a promethazine(1+).


The molecule <smiles>C1=CC2=NC3=C(C=CC=C3N[C@H]2C(=C1)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid.


The molecule <smiles>[H]OS[H]</smiles> <smiles>[H]OS[H]</smiles> is sulfenic acid. It is a conjugate acid of sulfenate . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)O</smiles> <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)O</smiles> is A nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl</smiles> is a salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a salinosporamide, an organochlorine compound, an organic heterobicyclic compound, a beta-lactone and a gamma-lactam.


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O</smiles> is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It derives from a strophanthidin.


The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC(=C(C=C2)O)O)OC)O)C3=CC(=C(C=C3)O)O</smiles> is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.


The molecule <smiles>O([C@]([C@](O[H])(C(=O)C(O[H])([H])[H])[H])([C@](O[H])(C([H])([H])[H])[H])[H])[H]</smiles> <smiles>O([C@]([C@](O[H])(C(=O)C(O[H])([H])[H])[H])([C@](O[H])(C([H])([H])[H])[H])[H])[H]</smiles> is A fuculose with D-configuration. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC</smiles> is 1,2-didecanoylglycerol. It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as decanoate ester  .


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)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl</smiles> is an aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has a role as an antiplatyhelmintic drug and an antifungal agrochemical. It is an aryl sulfide, an organochlorine pesticide, a dichlorobenzene, a polyphenol, a bridged diphenyl fungicide and a bridged diphenyl antifungal drug.


The molecule <smiles>CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an adenosine 5'-phosphate that is the monohexadecyl ester of AMP. It has a role as a fungicide and an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine.


The molecule <smiles>COCCOCCOC</smiles> is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.


The molecule <smiles>C([C@H]([C@H]([C@@H](C(C)=O)O)O)O)O</smiles> <smiles>C([C@H]([C@H]([C@@H](C(C)=O)O)O)O)O</smiles> is the deoxy form of the rare sugar L-fructose. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)O</smiles> is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. It derives from a ferulic acid. It is a conjugate acid of a 16-feruloyloxypalmitate.


The molecule <smiles>C([C@]([NH3+])(C)CO)([O-])=O</smiles> <smiles>C([C@]([NH3+])(C)CO)([O-])=O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)O)O)C</smiles> is a hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of an 8-desmethylnovobiocic acid(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O</smiles> is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. It is a straight-chain fatty acid, a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a 2-hydroxytetracosanoate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has a role as a mouse metabolite. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HPETE(1-). It is an enantiomer of an 8(R)-HPETE.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C1=C(OC)C(Cl)=CC=C1Cl</smiles> <smiles>COC(=O)C1=C(OC)C(Cl)=CC=C1Cl</smiles> is the methyl ester of dicamba. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It has the role of environmental contaminant . Its functional parent is dicamba . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as methyl ester  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C1CCC(CC1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of cyclohexylamine. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a cyclohexylamine.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid having L-isoleucine as the L-amino acid component. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Ile(1-).


The molecule <smiles>CCCCCCC(C)O</smiles> <smiles>CCCCCCC(C)O</smiles> is an octanol carrying the hydroxy group at position 2. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as octanol .


The molecule <smiles>C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is a conjugate base of a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393.


The molecule <smiles>C1=COC=N1</smiles> is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.


The molecule <smiles>C(C(CO)O)C(CO)O</smiles> <smiles>C(C(CO)O)C(CO)O</smiles> is A tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It is also related to or classified as tetrol .


The molecule <smiles>C([C@@H]1C(C(C([C@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is the dianion of any alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-hexose 1-phosphate.


The molecule <smiles>NCCO.COC1=C(C(O)=O)C(Cl)=CC=C1Cl</smiles> <smiles>NCCO.COC1=C(C(O)=O)C(Cl)=CC=C1Cl</smiles> is an organoammonium salt that is the ethanolamine salt of dicamba. It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as organoammonium salt .


The molecule <smiles>O[As](=O)(O)[O-]</smiles> is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate base of an arsenic acid. It is a conjugate acid of an arsenate(2-).


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3',5'-di-O-methyltricetin(1-).


The molecule <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O</smiles> <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).


The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2O)OC)C)O</smiles> is a member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a member of chalcones, a polyphenol and a monomethoxybenzene.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc.


The molecule <smiles>C(C[NH3+])C#N</smiles> is a primary ammonium ion obtained by protonation of the amino function of beta-aminopropionitrile. It is a conjugate acid of a beta-aminopropionitrile.


The molecule <smiles>C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]</smiles> is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has a role as an indicator and a dye. It contains a 2,3,5-triphenyltetrazolium.


The molecule <smiles>Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1</smiles> is oxidized Oplophorus luciferin. It has the role of oxidized luciferins . Its functional parent is Oplophorus luciferin . It is also related to or classified as pyrazines .


The molecule <smiles>NC=1C=2C=CC=CC2C=CC1C</smiles> <smiles>NC=1C=2C=CC=CC2C=CC1C</smiles> is A naphthalene substituted by an amino group at position 1 and a methyl group at position 2. It has the role of bacterial metabolite .   It is also related to or classified as primary arylamine  . It is also related to or classified as methylnaphthalenes , aminonaphthalene .


The molecule <smiles>CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O)NC(=O)C)O)O</smiles> is an amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-oxotetracosanoic acid . It is a conjugate acid of 3-oxotetracosanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(R)-HPODE(1-). It is an enantiomer of a 9(S)-HPODE.


The molecule <smiles>[K+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl</smiles> <smiles>[K+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl</smiles> is an organic potassium salt of dicamba. It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as organic potassium salt .


The molecule <smiles>CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)CO)O)O</smiles> is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.


The molecule <smiles>CC(=O)[C@H]([C@@H](C[C@@H](C(=O)O)N)O)O</smiles> is a ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is a tautomer of a 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COC(=O)C5=CC=CC=C5)F)O</smiles> <smiles>C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COC(=O)C5=CC=CC=C5)F)O</smiles> is benzoic acid [5-(6-benzamido-9-purinyl)-3-fluoro-4-hydroxy-2-oxolanyl]methyl ester. It is also related to or classified as purines , 3'-deoxyribonucleoside .


The molecule <smiles>C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid and a member of piperidines.


The molecule <smiles>CC(C)[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-valine.


The molecule <smiles>C(C[Se][Se]CCC(C(=O)O)N)C(C(=O)O)N</smiles> is a diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has a role as a bacterial metabolite, an antibacterial agent and a marine metabolite. It is a diselenide and a selenoamino acid.


The molecule <smiles>C(=C/C(=C/CC[C@H](C)C/C=C/C=C\C)/C)\C(C1=C(C(C=2C=CC(=CC2)O)=CNC1=O)O)=O</smiles> <smiles>C(=C/C(=C/CC[C@H](C)C/C=C/C=C\C)/C)\C(C1=C(C(C=2C=CC(=CC2)O)=CNC1=O)O)=O</smiles> is 3-[(2E,4E,8S,10E,12Z)-4,8-dimethyltetradeca-2,4,10,12-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one. Its functional parent is ilicicolin H . It is also related to or classified as phenols  . It is also related to or classified as aromatic ketone .


The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(OC)=O)OC)O)O</smiles> <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(OC)=O)OC)O)O</smiles> is this is compound 8 in pmid:31045362. It is also related to or classified as phenols  . It is also related to or classified as cyclic hemiketal , heptaketide , naphtho-gamma-pyrone .


The molecule <smiles>C[NH+](C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2</smiles> is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of a cinanserin.


The molecule <smiles>C\C=C\CC(=O)C(O)=O</smiles> <smiles>C\C=C\CC(=O)C(O)=O</smiles> is trans-2-oxohex-4-enoic acid. Its functional parent is trans-hex-4-enoic acid . It is a conjugate acid of trans-2-oxohex-4-enoate . It is also related to or classified as 2-oxohex-4-enoic acid  .


The molecule <smiles>CCCCOC=O</smiles> is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol.


The molecule <smiles>[Na+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl</smiles> <smiles>[Na+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl</smiles> is an organic sodium salt of dicamba. It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C</smiles> is a sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has a role as an antimicrobial agent and a drug allergen. It is a sulfonamide, an oxazole and a sulfonamide antibiotic.


The molecule <smiles>C([C@H](C=O)C)[C@@H](C(=O)O)N</smiles> <smiles>C([C@H](C=O)C)[C@@H](C(=O)O)N</smiles> is A L-leucine derivative that is L-leucine substituted by an oxo group at position 5. It is also related to or classified as L-leucine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO</smiles> is (2R,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC(=O)CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is a thiouridine and a methyl ester.


The molecule <smiles>C1CN(CCC1C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C2=CC=C(O2)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC3=CNC4=CC=CC=C43</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and an amino acid amide.


The molecule <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)CO)O</smiles> <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)CO)O</smiles> is A member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). It has the role of bacterial xenobiotic metabolite . Its functional parent is valiolone .   It is also related to or classified as enone  . It is also related to or classified as tetrol , cyclohexenones .


The molecule <smiles>CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C</smiles> is a sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>C1=CC=C2C=CC=C2C=C1</smiles> is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.


The molecule <smiles>C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC([O-])=O</smiles> <smiles>C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2</smiles> is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite.


The molecule <smiles>CC(C)([C@H](C(=O)O)N)SSC(C)(C)[C@H](C(=O)O)N</smiles> is an organic disulfide consisting of two D-penicillamines joined by a disulfide bond. It is an organic disulfide, a sulfur-containing amino acid and a D-valine derivative.


The molecule <smiles>CN(CCCN)CCCN.COC1=C(C(O)=O)C(Cl)=CC=C1Cl</smiles> <smiles>CN(CCCN)CCCN.COC1=C(C(O)=O)C(Cl)=CC=C1Cl</smiles> is dicamba-biproamine. It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as organoammonium salt .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O</smiles> is a glycosylglucose derivative that consists of beta-D-glucose having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.


The molecule <smiles>C(CC(=O)[O-])C(=O)C=O</smiles> is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dioxopentanoic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is a conjugate acid of validoxylamine A . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a dodecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a dodecanoic acid.


The molecule <smiles>C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl</smiles> is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.


The molecule <smiles>CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O</smiles> <smiles>CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O</smiles> is A jasmonate ester that is the methyl ester of jasmonic acid. It has the role of jasmonates . It has the role of plant hormone . It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as Jasmonate derivatives , jasmonate ester .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)O)O</smiles> is a quinolone that is 4-quinolone substituted at positions 2 and 3 by hydroxy and carboxy groups respectively. It is a quinolone, a quinolinemonocarboxylic acid and a hydroxyquinoline.


The molecule <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C2C(=C1)C=NN=C2NN</smiles> is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as an antihypertensive agent and a vasodilator agent. It is a member of phthalazines, an azaarene, an ortho-fused heteroarene and a member of hydrazines.


The molecule <smiles>[C@H]1(N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@H](O)[C@H](O1)COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> <smiles>[C@H]1(N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@H](O)[C@H](O1)COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a carminomycin. It is a tautomer of a 10-carboxy-13-deoxycarminomycin zwitterion.


The molecule <smiles>C12=C(C(=C(C(=C1)CC(=O)C)O)O)C(=CC(=C2)OC)O</smiles> <smiles>C12=C(C(=C(C(=C1)CC(=O)C)O)O)C(=CC(=C2)OC)O</smiles> is compound 14 in pmid:26938470. It is also related to or classified as polyketide  . It is also related to or classified as phenols  .


The molecule <smiles>[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond. It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O)F</smiles> is 2-[(2S,3S,6S)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O[C@H]1C=CC=C[C@]1(O)C(O)=O</smiles> <smiles>O[C@H]1C=CC=C[C@]1(O)C(O)=O</smiles> is (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate . It is also related to or classified as cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])N)N)N</smiles> is a tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tetrapeptide, a C-nitro compound, a member of furans and a member of indoles.


The molecule <smiles>C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>O[C@@H]1C=CC=C[C@@]1(O)C(O)=O</smiles> <smiles>O[C@@H]1C=CC=C[C@@]1(O)C(O)=O</smiles> is (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate . It is also related to or classified as cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid .


The molecule <smiles>CCCC(=O)C(=C(C(=C(C(=O)O)O)[H])[H])[H]</smiles> <smiles>CCCC(=O)C(=C(C(=C(C(=O)O)O)[H])[H])[H]</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2-hydroxy-6-oxo-nona-2,4-dienoate . It is also related to or classified as 6-oxo monocarboxylic acid , 2-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=O)NC7=O)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=CC(=NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O</smiles> is a synthetic RNA fragment comprised of five adenosine, one guanosine, four uridine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.


The molecule <smiles>CCCC(C)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a 3-methyl fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-3-methylhexanoic acid.


The molecule <smiles>CC(C)C1=CC2=C(CC[C@@H]2C)[C@@H](C)CC1</smiles> <smiles>CC(C)C1=CC2=C(CC[C@@H]2C)[C@@H](C)CC1</smiles> is A carbobicyclic compound that is 1,2,3,4,5,6-hexahydroazulene substituted by methyl groups at positions 1S and 4S and by an isoproyl group at position 7. It is a sesquiterpene synthesised by heterologous expression of a sesquiterpene cyclase from the deep-sea fungus Spiromastix sp. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>[Cl-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> <smiles>[Cl-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is also related to or classified as organic chloride salt , tetrabutylammonium salt .


The molecule <smiles>[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1</smiles> <smiles>[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1</smiles> is cyclo-nonaoxidotrimolybdate(1-). It is also related to or classified as inorganic aromatic compound , molybdenum oxide .


The molecule <smiles>CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)([C@H]4C(=O)C[C@](O[C@@]4([C@H]1O)C)(C)C=C)C</smiles> is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13, a beta-hydroxy group at position 7 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a labdane diterpenoid, a diterpene glycoside, an acetate ester, a beta-D-glucoside, a cyclic ketone and a cyclic ether.


The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)CO)C=CC1=O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O</smiles> is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a primary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)N)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)CO)O)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an azabicycloalkane, an aminopyrimidine and a pyrimidone.


The molecule <smiles>O=C(N)C1=NC=CC(=C1)NC(=O)C2OC(C)(C(C)C2C3=CC=C(F)C(F)=C3OC)C(F)(F)F</smiles> <smiles>O=C(N)C1=NC=CC(=C1)NC(=O)C2OC(C)(C(C)C2C3=CC=C(F)C(F)=C3OC)C(F)(F)F</smiles> is A member of the class of oxolanes that is oxolane substituted by 4-aminoacyl-pyridine-2-carboxamide, 3,4-difluoro-2-methoxyphenyl, methyl, and trifluoromethyl groups at positions 2, 3, 4, 5, and 5, respectively (the 2R,3S,4S,5R-stereoisomer). It is a selective blocker of the NaV 1.8 voltage-gated sodium channel and has been approved for the treatment of moderate to severe acute pain in adults. It has the role of non-narcotic analgesic . It has the role of voltage-gated sodium channel blocker . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as difluorobenzene  . It is also related to or classified as monomethoxybenzene , pyridinecarboxamide , oxolanes .


The molecule <smiles>C(N)NC(=O)N</smiles> is a member of the class of ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid sulfate.


The molecule <smiles>CC1(C=CC2=C(C3=C(C(=C2O1)CC([C@H]4C(O4)(C)C)O)OC5=C(C3=O)C=C(C=C5)O)O)C</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones, an epoxide and a secondary alcohol.


The molecule <smiles>COC1=CC(O)=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O</smiles> <smiles>COC1=CC(O)=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O</smiles> is an aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions, by an hydroxy group at position 6, by a methoxy group at position 8, and by a nitro group at position 10. It has the role of metabolite . It has the role of toxin . It has the role of carcinogenic agent . It has the role of nephrotoxin . It is also related to or classified as aristolochic acids  . It is also related to or classified as aromatic ether , monocarboxylic acid , C-nitro compound , organic heterotetracyclic compound , cyclic acetal .


The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a cinnamate ester. It derives from a trans-4-coumaric acid.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CNC(=S)N=C1</smiles> is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol.


The molecule <smiles>C1=CC(=NC(=C1)NC(=O)C2=CC=C(O2)Br)NC(=O)C3=CC=C(O3)Br</smiles> <smiles>C1=CC(=NC(=C1)NC(=O)C2=CC=C(O2)Br)NC(=O)C3=CC=C(O3)Br</smiles> is 5-bromo-N-[6-[[(5-bromo-2-furanyl)-oxomethyl]amino]-2-pyridinyl]-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CSCCCC=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 4-(methylsulfanyl)butanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.


The molecule <smiles>C12=C(C(=C3C(=C1)C=C(OC3=O)C)O)C(=CC(=C2)O)O</smiles> <smiles>C12=C(C(=C3C(=C1)C=C(OC3=O)C)O)C(=CC(=C2)O)O</smiles> is A naphtho-gamma-pyrone that is 1H-benzo[g]isochromen-1-one substituted by a methyl group at position 3 and hydroxy groups at positions 7, 9 and 10. It has the role of fungal metabolite .  It is also related to or classified as lactone  . It is also related to or classified as phenols  . It is also related to or classified as naphtho-alpha-pyrone , heptaketide .


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)[NH+](C)C</smiles> is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an oleandomycin.


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO</smiles> is an ultra-long-chain primary fatty alcohol consisting of a C27 chain with a hydroxy group at C-1 and with methyl branches at C-4, -8, -12, -16 and -20, all with S stereochemistry.


The molecule <smiles>CC(C)(/C=C\\C1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a member of chalcones, a member of resorcinols, a tertiary alcohol and a monomethoxybenzene. It derives from a trans-chalcone.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-mannopyranosyl groups, respectively. It derives from a beta-D-Glcp-(1->2)-Galp.


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-valine, and L-tyrosine units joined in sequence. It derives from a L-aspartic acid, a L-phenylalanine, a L-valine and a L-tyrosine.


The molecule <smiles>OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=C2C=C(O)C=C1)[N+]([O-])=O</smiles> <smiles>OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=C2C=C(O)C=C1)[N+]([O-])=O</smiles> is an aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions, by an hydroxy group at position 6, and by a nitro group at position 10. It has the role of metabolite . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of nephrotoxin . It is also related to or classified as aristolochic acids  . It is also related to or classified as aromatic ether , monocarboxylic acid , C-nitro compound , organic heterotetracyclic compound , cyclic acetal .


The molecule <smiles>CCCCC1(CC(OC1=O)CN2CCOCC2)C(=O)OCC</smiles> <smiles>CCCCC1(CC(OC1=O)CN2CCOCC2)C(=O)OCC</smiles> is 3-butyl-5-(4-morpholinylmethyl)-2-oxo-3-oxolanecarboxylic acid ethyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)[O-])C2=O.[Na+]</smiles> is an organic sodium salt having 6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonate as the counterion. It is used as the displacement dye in the yellowsolve I method for fibrin. It has a role as a histological dye. It contains a lissamine flavine FF(1-).


The molecule <smiles>[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1</smiles> <smiles>[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1</smiles> is cyclo-nonaoxidotritungstate(1-). It is also related to or classified as inorganic aromatic compound , tungsten oxide .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O</smiles> is a dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol). It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a hexacosanoyl-CoA.


The molecule <smiles>CCCCCCCCC/C=C/C(=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</smiles> is tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a trans-dodec-2-enoyl-CoA.


The molecule <smiles>OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=C2C=CC=C1)[N+]([O-])=O</smiles> <smiles>OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=C2C=CC=C1)[N+]([O-])=O</smiles> is an aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions and by a nitro group at position 10. It has the role of metabolite . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of nephrotoxin . It is also related to or classified as aristolochic acids  . It is also related to or classified as aromatic ether , monocarboxylic acid , C-nitro compound , organic heterotetracyclic compound , cyclic acetal .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexacosanedioic acid; major species at pH 7.3. It is a conjugate base of a hexacosanedioic acid.


The molecule <smiles>CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N.C1=CC=C(C=C1)C(=O)O</smiles> is a benzoate salt obtained by combining equimolar amounts of alogliptin and benzoic acid. Used for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It contains an alogliptin(1+).


The molecule <smiles>O([C@H]1[C@H](OC(=O)[C@H](O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](OC(=O)[C@H](O)C)[C@H]4NC(=O)C)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](OC(=O)[C@H](O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](OC(=O)[C@H](O)C)[C@H]4NC(=O)C)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>C(CCCC1C(O1)C/C=C\\CCCCCO)CCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a 9(10)-EpOME(1-). It is a conjugate base of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid.


The molecule <smiles>CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide that is beta-alanyl-L-lysine in which the amino group at position 6 of the lysine has been acylated by formal condensation with (7-amino-4-methylcoumarin-3-yl)acetic acid. Being fluorescent, it can be used as a reporter molecule for studying the oligopeptide transport system in brain cell cultures. It has a role as a fluorescent probe. It is a dipeptide and a member of 7-aminocoumarins.


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CCC3=C2[C@@H](CCC3(C)C)O)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols and a tricyclic diterpenoid.


The molecule <smiles>C(CS(=O)(=O)[O-])[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-phosphotaurocyamine.


The molecule <smiles>CCC\C=C/C=C/CCCCCCCCCO</smiles> <smiles>CCC\C=C/C=C/CCCCCCCCCO</smiles> is bombykol. It has the role of pheromone . It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(C)=O)OC)O)O</smiles> <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(C)=O)OC)O)O</smiles> is this is compound 5 in pmid:31045362. It is also related to or classified as phenols  . It is also related to or classified as cyclic hemiketal , heptaketide , naphtho-gamma-pyrone .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-mannopyranose residue and two beta-D=glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-cellobiose.


The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O</smiles> is a macrotriolide produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella. It has a role as a bacterial metabolite and a siderophore. It is a crown compound, a member of catechols, a polyphenol and a macrotriolide. It is a conjugate acid of an enterobactin(6-) and an enterobactin(1-).


The molecule <smiles>N1([O])C(C(CC1(C)C)NC(CNC(CBr)=O)=O)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)NC(CNC(CBr)=O)=O)(C)C</smiles> is 3-[2-(2-bromoacetamido)acetamide]-PROXYL. Its functional parent is PROXYL . It is also related to or classified as organobromine compound  . It is also related to or classified as aminoxyls , pyrrolidinecarboxamide .


The molecule <smiles>C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O</smiles> is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside.


The molecule <smiles>C1C(=O)C2=C(NC=N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate base of a dehydrocoformycin.


The molecule <smiles>CC1=CC=C(C=C1)SC</smiles> is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is an aryl sulfide and a member of toluenes.


The molecule <smiles>C(COP(=O)([O-])OC[C@@H](CO)O)[NH3+]</smiles> is major species at pH 7.3. It is a member of sn-glycerol 3-phosphates, a sn-glycerophosphodiester(1-) and a zwitterion. It is an enantiomer of a sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C</smiles> is cobalt-precorrin-6B. It is a conjugate acid of cobalt-precorrin-6B(7-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)CO)O</smiles> <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)CO)O</smiles> is A member of the class of hydroxycyclohexanones that is cyclohexanone substituted by hydroxy groups at positions 2, 3 and 4, and by a hydroxymethyl group at position 5 (the 2R,3S,4R,5R-diastereomer). It has the role of bacterial metabolite . It is also related to or classified as cyclitol  . It is also related to or classified as hydroxycyclohexanone , tetrol .


The molecule <smiles>C(C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\CC(=O)O)SC[C@@H](C(=O)O)N)O)CC(=O)O</smiles> is an icosanoid that is leukotriene E4 in which the isolated double bond has migrated into conjugation with the triene moiety and in which four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a L-cysteine thioether, an icosanoid, a secondary alcohol, a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.


The molecule <smiles>[H][C@]12[C@]3([H])[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)[C@@H](C)CC)C2(C)C</smiles> <smiles>[H][C@]12[C@]3([H])[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)[C@@H](C)CC)C2(C)C</smiles> is A diterpenoid natural product isolated from the kernels of the Australian blushwood tree (Fontainea picrosperma). It is approved as a veterinary pharmaceutical for the treatment of non-metastatic and non-resectable canine mast cell tumours. It has the role of antineoplastic agent . It has the role of protein kinase C agonist . It has the role of plant metabolite .   It is also related to or classified as diester  . It is also related to or classified as diterpenoid  . It is also related to or classified as phorbol ester , organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12C[C@@H](C[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O</smiles> is a C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position It has a role as a plant metabolite. It is a C20-gibberellin, a dicarboxylic acid, a secondary alcohol and an olefinic compound. It derives from a gibberellin A12.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-methoxy-N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)C)O)O)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.


The molecule <smiles>[Br-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> <smiles>[Br-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> is A tetrabutylammonium salt with bromide as the anionic counterpart. It is also related to or classified as organic bromide salt , tetrabutylammonium salt .


The molecule <smiles>CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl</smiles> is the hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a diagnostic agent and a muscarinic antagonist. It contains a cyclopentolate.


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is the 3'-O-methyl derivative of luteolin. It has a role as an antineoplastic agent, an antioxidant and a metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a luteolin. It is a conjugate acid of a 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-).


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC(C)(CO)[C@H](C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantoic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)CO</smiles> is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.


The molecule <smiles>C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCC/C=C\CCCCCC</smiles> <smiles>C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCC/C=C\CCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(10Z)-heptadecenoyloxy]-octadecanoic acid, 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>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)NC(=S)NNC2=C3C=CC=CC3=NC2=O</smiles> <smiles>COC1=CC=C(C=C1)NC(=S)NNC2=C3C=CC=CC3=NC2=O</smiles> is 1-(4-methoxyphenyl)-3-[(2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br.Cl.Cl</smiles> is a hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It contains a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin.


The molecule <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC([O-])=O)=C(CCC([O-])=O)C(C3)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C</smiles> <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC([O-])=O)=C(CCC([O-])=O)C(C3)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is also related to or classified as precorrin carboxylic acid anion .