The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-deoxo-28-norteasterone. It is also related to or classified as a C27-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytosteroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>C1(CCCCCCCC(=O)[O-])C(CCCCCCC(O)C)O1</smiles> <smiles>C1(CCCCCCCC(=O)[O-])C(CCCCCCC(O)C)O1</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 9,10-epoxyoctadecanoate . It is also related to or classified as (omega-1)-hydroxy fatty acid anion  .


The molecule <smiles>CCCCCCC(CCCC)COS(=O)(=O)O</smiles> is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has a role as a surfactant. It derives from a 2-butyl-1-octanol. It is a conjugate acid of a 2-butyloctyl sulfate.


The molecule <smiles>C(C=1C(OCC=C(C)C)=C(C)C(OC)=C2C1C(OC2=O)O)O</smiles> <smiles>C(C=1C(OCC=C(C)C)=C(C)C(OC)=C2C1C(OC2=O)O)O</smiles> is 5-O-dimethylallylcyclopolic acid. Its functional parent is cyclopolic acid . It is also related to or classified as 2-benzofurans .


The molecule <smiles>O=C1C2=C([C@@H]3O[C@@H]([C@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)C6O[C@@H]6[C@H]5O)C)C)[C@H](O)[C@@H]7C1O7</smiles> <smiles>O=C1C2=C([C@@H]3O[C@@H]([C@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)C6O[C@@H]6[C@H]5O)C)C)[C@H](O)[C@@H]7C1O7</smiles> is Epoxyquinol B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(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[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)CO)CO)O)CO)O)O)O)O</smiles> is a branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>NC1=C(C=CC=C1)C1=NC2=C(N1)C=CC=C2</smiles> <smiles>NC1=C(C=CC=C1)C1=NC2=C(N1)C=CC=C2</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by a 2-aminophenyl group at position 2. It has the role of geroprotector .   It is also related to or classified as primary arylamine  . It is also related to or classified as benzimidazoles , substituted aniline .


The molecule <smiles>C1(=CC=C(C=C1NC(C)=O)C(O)=O)O</smiles> <smiles>C1(=CC=C(C=C1NC(C)=O)C(O)=O)O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by an acetamido group. Its functional parent is 3-amino-4-hydroxybenzoic acid . It is a conjugate acid of 3-acetamido-4-hydroxybenzoate . It is also related to or classified as N-acetylarylamine  . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)/C=C/C8=CC=CC=C8)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester and a cinnamate ester. It derives from a trans-cinnamic acid.


The molecule <smiles>P(/C=C/[N+](C)(C)C)(O)([O-])=O</smiles> <smiles>P(/C=C/[N+](C)(C)C)(O)([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]7O)O)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]7O)O)C)=O</smiles> is Naquihexcin J. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O1[C@@]2([C@@]([C@H](C(=O)C2)CCC(=O)CCCCC(O)=O)(CCC1=O)[H])[H]</smiles> <smiles>O1[C@@]2([C@@]([C@H](C(=O)C2)CCC(=O)CCCCC(O)=O)(CCC1=O)[H])[H]</smiles> is Cyclopenta[b]pyran-5-octanoic acid, octahydro-.epsilon.,2,6-trioxo-, (4aR,5R,7aS)-. It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O</smiles> <smiles>Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O</smiles> is A quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is also related to or classified as quercetin trissulfate , dihydroxyflavone .


The molecule <smiles>CC(C)(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate.


The molecule <smiles>CCOC(CCN)OCC</smiles> <smiles>CCOC(CCN)OCC</smiles> is A diether that is (ethoxymethoxy)ethane substituted by a 2-aminoethyl group at position 1. It is also related to or classified as diether , primary amino compound .


The molecule <smiles>[C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCC)O1</smiles> <smiles>[C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCC)O1</smiles> is A 9,10-epoxyoctadecanoate that is the conjugate base of (9S,10R)-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 9,10-epoxyoctadecanoate  .


The molecule <smiles>CNC(=O)SC1=CC=C(C=C1)OS(=O)(=O)C</smiles> is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.


The molecule <smiles>O=C1N2C(OCC2)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O)C(OC8OC(C(OC9OC(C(O)C(C9)OC)C)CC8)C)CC7O)OC6C%10=C5C(OCO%10)CC4C3)C</smiles> <smiles>O=C1N2C(OCC2)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O)C(OC8OC(C(OC9OC(C(O)C(C9)OC)C)CC8)C)CC7O)OC6C%10=C5C(OCO%10)CC4C3)C</smiles> is Kigamicin C. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O.Cl</smiles> is a hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as a dopamine agonist, an antihypertensive agent and a platelet aggregation inhibitor. It contains a carmoxirole(1+).


The molecule <smiles>CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O</smiles> is a pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has a role as an estrogen receptor agonist. It is a member of pyrazoles and a member of phenols.


The molecule <smiles>[Ru+3]</smiles> <smiles>[Ru+3]</smiles> is ruthenium(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as ruthenium cation .


The molecule <smiles>C=1(C=2C(C3=C(C(C2)=O)C(=C4C(=C3[O-])[C@H](O[C@@H](C4)CC(=O)[O-])C)O)=O)C(=O)C5=C(C=6[C@H](O[C@@H](CC6C(=C5C(=O)C1)O)CC(=O)[O-])C)O</smiles> <smiles>C=1(C=2C(C3=C(C(C2)=O)C(=C4C(=C3[O-])[C@H](O[C@@H](C4)CC(=O)[O-])C)O)=O)C(=O)C5=C(C=6[C@H](O[C@@H](CC6C(=C5C(=O)C1)O)CC(=O)[O-])C)O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>[C-]#[NH+]</smiles> <smiles>[C-]#[NH+]</smiles> is hydrogen isocyanide. It is a conjugate acid of cyanide . It is also related to or classified as hydracid  .


The molecule <smiles>C=1(C=NC=CC1)C2CCCCN2S(=O)(=O)C3=CC=C(C=C3)NC(=O)C</smiles> <smiles>C=1(C=NC=CC1)C2CCCCN2S(=O)(=O)C3=CC=C(C=C3)NC(=O)C</smiles> is A sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.    It is also related to or classified as sulfonamide  . It is also related to or classified as acetamides , piperidines , pyridines .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)[O-])NC(=O)[C@@H]3CCC(=O)N3</smiles> is a peptide anion of neurotensin (1-7) resulting from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-proline residues, and protonation of the side chain of L-lysyl group. It is the major species at pH 7.3. It is a conjugate base of a neurotensin (1-7).


The molecule <smiles>CC([C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CC2)C)=C</smiles> <smiles>CC([C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CC2)C)=C</smiles> is A bicyclic diterpene natural product.   It is also related to or classified as diterpene  . It is also related to or classified as dolabellane diterpenoid , bicyclic compound .


The molecule <smiles>[C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCC)O1</smiles> <smiles>[C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCC)O1</smiles> is A 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 9,10-epoxyoctadecanoate  .


The molecule <smiles>C1(=CC=C(C=C1)NC(=O)C)S(=O)(N2C(CCCC2)C3=NC=4C=CC=CC4S3)=O</smiles> <smiles>C1(=CC=C(C=C1)NC(=O)C)S(=O)(N2C(CCCC2)C3=NC=4C=CC=CC4S3)=O</smiles> is A sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is also related to or classified as sulfonamide  .


The molecule <smiles>N(C(CCCCCCCCCC(C)C)=O)[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> <smiles>N(C(CCCCCCCCCC(C)C)=O)[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is 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 N-acyl-L-phenylalanine  .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> is FR-900523. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O</smiles> is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-).


The molecule <smiles>O1C(CCCC1=O)C(O)C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O1C(CCCC1=O)C(O)C/C=C\C/C=C\C/C=C\CCCCC</smiles> is 5,6-Dihydroxy-8Z,11Z,14Z-eicosatrienoic acid, 1,5-lactone. It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>CN[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CN[C@@H](Cc1ccccc1)C(O)=O</smiles> is A phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is also related to or classified as N-methyl-L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>C[C@H](C(=O)O[C@H](C)C(=O)[O-])[NH3+]</smiles> is a zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3. It is a tautomer of a D-alanyl-(R)-lactic acid.


The molecule <smiles>[H]OP(=O)(O[H])O[H]</smiles> <smiles>[H]OP(=O)(O[H])O[H]</smiles> is A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has the role of NMR chemical shift reference compound . It has the role of fertilizer . It has the role of solvent . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of phosphate ion . It is a conjugate acid of dihydrogenphosphate . It is also related to or classified as phosphoric acids .


The molecule <smiles>[C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCCO)O1</smiles> <smiles>[C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCCO)O1</smiles> is A 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 9,10-epoxy-18-hydroxyoctadecanoate  .


The molecule <smiles>CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.


The molecule <smiles>O=C1C2=C(C=3C(=CC(=C4C3[C@@]1(OC4=O)C)O)/C=C/C=C/C=C/C)C[C@@H](CO)OC2</smiles> <smiles>O=C1C2=C(C=3C(=CC(=C4C3[C@@]1(OC4=O)C)O)/C=C/C=C/C=C/C)C[C@@H](CO)OC2</smiles> is Acetosellin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=CC(=CC(=C1O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(OC)c(O)ccc1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(OC)c(O)ccc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by methoxy groups at positions 3 and 5 and hydroxy groups at positions 1 and 6. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>CC(=O)C1=NCCC1</smiles> is a pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has a role as a metabolite, a flavouring agent and a Maillard reaction product. It is a methyl ketone, a pyrroline and an acylimine.


The molecule <smiles>CC1C(C(CC(O1)OC2C(C(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)O)(C)O)OC)(C)N(C)C)O</smiles> is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has a role as an antimycobacterial drug. It is an anthracycline antibiotic, an aminoglycoside, a deoxy hexoside, an aromatic ether and a tertiary amino compound.


The molecule <smiles>[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O</smiles> <smiles>[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O</smiles> is A synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has the role of anticoagulant . It has the role of platelet aggregation inhibitor .  It is also related to or classified as organic disulfide  . It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H]([C@@H]1O)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H]([C@@H]1O)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6alpha-hydroxy-28-norcastasterone. It is also related to or classified as a C27-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as phytosteroid , 6alpha-hydroxy steroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O</smiles> is conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C=C3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C=C3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C</smiles> is cholest-4,6-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O</smiles> is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor, a biomarker and a human urinary metabolite. It is a N-acyl-L-tyrosine and a N-acetyltyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate.


The molecule <smiles>[O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>[C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCCO)O1</smiles> <smiles>[C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCCO)O1</smiles> is A 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 9,10-epoxy-18-hydroxyoctadecanoate  .


The molecule <smiles>Cl[C@@H]1C(=O)N[C@@H]([C@@H]1OC2=CC=C(O)C=C2)CO</smiles> <smiles>Cl[C@@H]1C(=O)N[C@@H]([C@@H]1OC2=CC=C(O)C=C2)CO</smiles> is Aegyptolidine B. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C</smiles> is a piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is a piperidinecarboxamide, an aromatic amide and a tertiary amino compound. It is a conjugate base of a 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium.


The molecule <smiles>c1cn2cnc3nc[nH]c3c2n1</smiles> <smiles>c1cn2cnc3nc[nH]c3c2n1</smiles> is 1H-imidazo[2,1-i]purine. It has the role of mutagen . Its functional parent is adenine . It is also related to or classified as imidazo[2,1-i]purine .


The molecule <smiles>O(C[C@@H](C(CO)=O)O)P(O)(=O)O</smiles> <smiles>O(C[C@@H](C(CO)=O)O)P(O)(=O)O</smiles> is A ketotetrose phosphate that is L-erythrulose carrying a phosphono substituent at position O-4. It has the role of bacterial metabolite . Its functional parent is L-erythrulose . It is a conjugate acid of L-erythrulose 4-phosphate(2-) . It is also related to or classified as ketotetrose phosphate .


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 an organophosphate oxoanion that is the dianion of alpha-D-mannose 1-phosphate. It has a role as a human metabolite. It derives from an alpha-D-mannose. It is a conjugate base of an alpha-D-mannose 1-phosphate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the (1R,2R,3R)-diastereomer of prephytoene diphosphate. It is a conjugate acid of (1R,2R,3R)-prephytoene diphosphate(3-) . It is also related to or classified as prephytoene diphosphate  .


The molecule <smiles>C1[C@@]2(CCCN1)[C@@H](CCCC2)O</smiles> <smiles>C1[C@@]2(CCCN1)[C@@H](CCCC2)O</smiles> is A azaspiro compound that is 2-azaspiro[5.5]undecane carrying a hydroxy substituent at position 7 (the 6R,7R-diastereomer). A synthetic Nitraria alkaloid. It has the role of hypoglycemic agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as azaspiro compound .


The molecule <smiles>C1(C(O)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl</smiles> <smiles>C1(C(O)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonic acid with the amino group of 2-amino-3-chlorobenzoic acid. The methyl ester of cloransulam, generally known as cloransulam-methyl, is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It has the role of herbicide .  It is also related to or classified as sulfonamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether , triazolopyrimidines , monochlorobenzenes .


The molecule <smiles>C[C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@]([H])(OC[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC=3C(C4=C(C=C(C=C4OC3C=5C=CC(=C(C5)O)O)O)O)=O)O)O)O)O1)O)O)O.O</smiles> <smiles>C[C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@]([H])(OC[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC=3C(C4=C(C=C(C=C4OC3C=5C=CC(=C(C5)O)O)O)O)=O)O)O)O)O1)O)O)O.O</smiles> is rutin hydrate. It has the role of antioxidant . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(O)C[C@H](OC)/C=C\C=C\C=C/C=C/C=C\[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](CC[C@H](O)C[C@@H](OC)[C@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C/C(=C/C)/C)C)C)C)C)C)C</smiles> <smiles>O=C(O)C[C@H](OC)/C=C\C=C\C=C/C=C/C=C\[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](CC[C@H](O)C[C@@H](OC)[C@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C/C(=C/C)/C)C)C)C)C)C)C</smiles> is Spirangien Q. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO</smiles> is 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)(C(=O)O)O)O</smiles> is a member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. It is a member of neuraminic acids and a beta-D-galactoside. It derives from a N-acetylneuraminic acid.


The molecule <smiles>N[C@@H]1[C@@H](O)C=CC=C1C(O)=O</smiles> <smiles>N[C@@H]1[C@@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid  .


The molecule <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1CN4N=C(N=N4)C)[H]</smiles> <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1CN4N=C(N=N4)C)[H]</smiles> is Cefteram pivoxil. It is also related to or classified as pivaloyloxymethyl ester  .  It is also related to or classified as cephams  . It is also related to or classified as oxime O-ether  . It is also related to or classified as tetrazoles , 1,3-thiazoles .


The molecule <smiles>C(C(C(=O)[O-])[NH3+])S</smiles> is an amino acid zwitterion. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine.


The molecule <smiles>C=1C(=CC2=C(C1O)C([C@@H]([C@H](O2)C=3C=CC(=CC3)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)=O)O</smiles> <smiles>C=1C(=CC2=C(C1O)C([C@@H]([C@H](O2)C=3C=CC(=CC3)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)=O)O</smiles> is Engeletin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)C(O)=O)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)C(O)=O)c(=O)[nH]c1=O</smiles> is uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5. It is also related to or classified as uridines , 2-hydroxy monocarboxylic acid .


The molecule <smiles>OC(=O)CC[C@@]1([C@@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=CC2)C)(CC[C@H]1C(C)=C)C)[H])C</smiles> <smiles>OC(=O)CC[C@@]1([C@@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=CC2)C)(CC[C@H]1C(C)=C)C)[H])C</smiles> is A tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , tetracyclic triterpenoid , olefinic compound .


The molecule <smiles>OC(=O)CC(N)CC1=CC=CC=C1</smiles> <smiles>OC(=O)CC(N)CC1=CC=CC=C1</smiles> is DL-beta-Homophenylalanine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC(=O)[C@@H]([C@H]1CC(=O)[O-])C/C=C\\CCO</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a jasmonate(1-). It is a conjugate base of a 12-hydroxyjasmonic acid.


The molecule <smiles>O=C1[C@@H](NC([C@H](C)NC(CCC(F)(F)F)=O)=O)C2=CC=CC=C2C3=C(N=CC=C3)N1CCO</smiles> <smiles>O=C1[C@@H](NC([C@H](C)NC(CCC(F)(F)F)=O)=O)C2=CC=CC=C2C3=C(N=CC=C3)N1CCO</smiles> is crenigacestat (LY3039478) is an orally active Notch and g-secretase inhibitor, with an IC50 of 1 nM in most of the tumor cell lines tested. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 28-nortyphasterol. It is also related to or classified as a C27-steroid  . It is also related to or classified as phytosteroid , 3alpha-sterol , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>CC(=O)NCCCNCCCC=O</smiles> is the N-(3-acetamidopropyl)-derivative of 4-aminobutanal. It is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-acetamidopropyl)-4-ammoniobutanal.


The molecule <smiles>[Os]</smiles> <smiles>[Os]</smiles> is osmium atom. It is also related to or classified as iron group element atom , platinum group metal atom .


The molecule <smiles>Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C</smiles> <smiles>Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C</smiles> is A 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has the role of epitope . It is also related to or classified as dimethylbenzimidazole , monocarboxylic acid .


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


The molecule <smiles>C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O</smiles> <smiles>C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O</smiles> is A docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>O=C1C=CO[C@]2([C@]1([C@@H]3C(=C[C@@H](C)C[C@@H]3OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C=C2)C)C</smiles> <smiles>O=C1C=CO[C@]2([C@]1([C@@H]3C(=C[C@@H](C)C[C@@H]3OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C=C2)C)C</smiles> is Calbistrin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(C=1C(CCNCC=2C(OC)=CC=CC2)=CC(OC)=C([N+]([O-])=O)C1)C</smiles> <smiles>O(C=1C(CCNCC=2C(OC)=CC=CC2)=CC(OC)=C([N+]([O-])=O)C1)C</smiles> is Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-nitro-. It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->4)]-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(O)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(O)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. Its functional parent is oleic acid . It is a conjugate acid of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate  .


The molecule <smiles>[SH3+]</smiles> is a sulfur hydride, a sulfonium compound and an onium cation. It is a conjugate acid of a hydrogen sulfide.


The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a trans,poly-cis-decaprenyl diphosphate.


The molecule <smiles>C(C=1C(OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)=C(C)C(OC)=C2C1C(OC2=O)O)O</smiles> <smiles>C(C=1C(OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)=C(C)C(OC)=C2C1C(OC2=O)O)O</smiles> is 5-O-farnesylcyclopolic acid. Its functional parent is cyclopolic acid . It is also related to or classified as 2-benzofurans .


The molecule <smiles>C[NH2+][C@@H](C)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](C)C([O-])=O</smiles> is zwitterionic form of N-methyl-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(=O)(C(CCl)N)O</smiles> <smiles>C(=O)(C(CCl)N)O</smiles> is A chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group.  It is also related to or classified as organochlorine compound  . It is also related to or classified as chloroalanine , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=C(C=CC(=C1C=2CCON2)S(C)(=O)=O)C(C=3C=NN(C)C3O)=O</smiles> <smiles>CC1=C(C=CC(=C1C=2CCON2)S(C)(=O)=O)C(C=3C=NN(C)C3O)=O</smiles> is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as sulfone  . It is also related to or classified as isoxazoles  . It is also related to or classified as aromatic ketone , pyrazolone .


The molecule <smiles>C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)\\O</smiles> is a very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes. It has a role as a metabolite and a calcium ionophore. It is an enol, a cyclic ether, a very long-chain fatty acid and a polyunsaturated fatty acid.


The molecule <smiles>C(\C=C\C=C\[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C\C/C=C\CCC([O-])=O</smiles> <smiles>C(\C=C\C=C\[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion that is the conjugate base of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(=O)(=O)O)O)NC(=O)C)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear amino trisaccharide comprising alpha-L-fucose, 6-O-sulfo-beta-D-galactose and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (1->2) and (1->3). It is an amino trisaccharide, an oligosaccharide sulfate and a glucosamine oligosaccharide.


The molecule <smiles>O=C/1N(O)C(=O)C(CC2=CC=CC=C2)=N\C1=C/C3=CC=CC=C3</smiles> <smiles>O=C/1N(O)C(=O)C(CC2=CC=CC=C2)=N\C1=C/C3=CC=CC=C3</smiles> is Sclerominol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.


The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3.C(C(C(=O)O)O)C(=O)O</smiles> is the malate salt of almotriptan. It has a role as a vasoconstrictor agent, a serotonergic agonist and a non-steroidal anti-inflammatory drug. It contains an almotriptan.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 3-dehydro-6alpha-hydroxy-28-norteasterone. It is also related to or classified as a C27-steroid  .     It is also related to or classified as 3-oxo steroid  . It is also related to or classified as phytosteroid , 6alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>CCCCC(=O)CC</smiles> <smiles>CCCCC(=O)CC</smiles> is A dialkyl ketone with butyl and ethyl as the two alkyl groups. It has the role of metabolite . It has the role of biomarker . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1</smiles> is hellebrin. Its functional parent is hellebrigenin . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.


The molecule <smiles>N1(C2=C(C=CC=C2)C(C=C1/C=C/CCCCCCC)=O)O</smiles> <smiles>N1(C2=C(C=CC=C2)C(C=C1/C=C/CCCCCCC)=O)O</smiles> is A hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as quinolone , hydroxylamines , organic heterobicyclic compound , olefinic compound .


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O</smiles> is A sesquiterpenoid with antimicrobial properties. It has the role of antimicrobial agent .   It is also related to or classified as secondary alcohol  . It is also related to or classified as spiro-epoxide , sesquiterpenoid .


The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)CC4=CC=CC=C4)C</smiles> <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)CC4=CC=CC=C4)C</smiles> is Phomazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>OC(=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. Its functional parent is benzoic acid . It is a conjugate acid of 4-sulfobenzoate(1-) . It is a conjugate acid of 4-sulfonatobenzoate(2-) . It is also related to or classified as sulfobenzoic acid .


The molecule <smiles>C(=C/C=1C=CC(C(C1)=O)=O)\C2=CC(=CC(=C2)O)O</smiles> <smiles>C(=C/C=1C=CC(C(C1)=O)=O)\C2=CC(=CC(=C2)O)O</smiles> is piceatannolquinone. Its functional parent is piceatannol . It is also related to or classified as 1,2-benzoquinones  .


The molecule <smiles>C(=O)(C1=CC(=C(C=C1O)O)C(C)C)N2CC3=C(C2)C=CC(=C3)CN4CCN(CC4)C</smiles> <smiles>C(=O)(C1=CC(=C(C=C1O)O)C(C)C)N2CC3=C(C2)C=CC(=C3)CN4CCN(CC4)C</smiles> is A member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as benzamides , isoindoles , resorcinols , N-alkylpiperazine .


The molecule <smiles>CC[NH+](CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.[Cl-]</smiles> is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(CC(C1)=O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(CC(C1)=O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-dehydro-28-norteasterone. It is also related to or classified as a C27-steroid  . It is also related to or classified as phytosteroid , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>NC1(CC1)C(O)=O</smiles> <smiles>NC1(CC1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has the role of ethylene releasers . It has the role of plant metabolite . Its functional parent is cyclopropanecarboxylic acid . It is a conjugate acid of 1-aminocyclopropanecarboxylate . It is also related to or classified as monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is CMP-2-trimethylaminoethylphosphonate. Its functional parent is (2-aminoethyl)phosphonic acid . It is also related to or classified as nucleotide 2-aminoethylphosphonate .


The molecule <smiles>Cl.CC1=C(O)C(CO)=C(CO)C=N1</smiles> <smiles>Cl.CC1=C(O)C(CO)=C(CO)C=N1</smiles> is the hydrochloride salt of pyridoxine. It is also related to or classified as vitamin B6 , hydrochloride .


The molecule <smiles>CC1=C(OC(=C(C1=O)C)OC)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C</smiles> is a member of the class of 4-pyranones that is 2-methoxy-3,5-dimethylpyran-4-one which is substituted at position 6 by a [(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl] group. The immediate precursor of the Streptomyces spectabilis metabolite spectinabilin. It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, a polyketide and a ketene acetal.


The molecule <smiles>C(CCC/C=C\CCCCCCCC(=O)[O-])CCC</smiles> <smiles>C(CCC/C=C\CCCCCCCC(=O)[O-])CCC</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)OC)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)OC)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)OC)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)OC)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> is Cryptoporic acid J. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(CP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.


The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)[O-])CO)O)O)O)(CO)O</smiles> is an organic anion that is the major structure of apiin at pH 7.3. It is a conjugate base of an apiin.


The molecule <smiles>C1[C@@H](C[C@]2([C@]([C@@H]1C)([C@H]([C@](C=C2)(/C(/C)=C/C)[H])/C(/[O-])=C/3\C([C@@H](NC3=O)C[C@@](C(=O)[O-])(C)O)=O)[H])[H])C</smiles> <smiles>C1[C@@H](C[C@]2([C@]([C@@H]1C)([C@H]([C@](C=C2)(/C(/C)=C/C)[H])/C(/[O-])=C/3\C([C@@H](NC3=O)C[C@@](C(=O)[O-])(C)O)=O)[H])[H])C</smiles> is based on the structure elucidated in pmid:26360642 for sch 210972 as it is synthesized from the same precursor as described in pmid:25885659. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>N1([C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H])C</smiles> <smiles>N1([C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H])C</smiles> is major species at pH 7.3. It is also related to or classified as quaternary ammonium ion  .  It is also related to or classified as hemiaminal  . It is also related to or classified as monoterpenoid indole alkaloid .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a linear trisaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (1->3) a further beta-D-galactose residue. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(SC[C@@H](C(O)=O)C)=O</smiles> <smiles>CC(SC[C@@H](C(O)=O)C)=O</smiles> is A monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril.  It is also related to or classified as thioacetate ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)CC=4C=5C(NC4)=CC=CC5</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)CC=4C=5C(NC4)=CC=CC5</smiles> is the L-Trp-L-Trp cyclic dipeptide is a structural moiety containing an indole diketopiperazine (DKP) scaffold. It is also related to or classified as 2,5-diketopiperazines  .  It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(C(O)C)CC3)C(=C2C(=O)C=4C1=C(OC)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(C(O)C)CC3)C(=C2C(=O)C=4C1=C(OC)C=CC4)O</smiles> is 7-deoxy-13-dihydrodaunomycinon. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C(CC(=O)OC[C@@H](C(=O)O)N)C(=O)O</smiles> is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has a role as an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a L-serine derivative, an amino dicarboxylic acid and a hemisuccinate. It is a conjugate acid of an O-succinyl-L-serinate(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)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a dodecanedioyl-CoA.


The molecule <smiles>OC1=CC2=NCCC2=CC1=O</smiles> <smiles>OC1=CC2=NCCC2=CC1=O</smiles> is A member of the class of indolones that is 3,5-dihydro-2H-indole substituted by an oxo group at position 5 and a hydroxy group at position 6.  It is also related to or classified as enol  . It is also related to or classified as indolones , hydroxyindoles .


The molecule <smiles>CC1=NCCc2c1[nH]c1cc(O)ccc21</smiles> <smiles>CC1=NCCc2c1[nH]c1cc(O)ccc21</smiles> is A harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of algal metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4</smiles> is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls.


The molecule <smiles>O\N=C(/[S-])Cc1ccccc1</smiles> <smiles>O\N=C(/[S-])Cc1ccccc1</smiles> is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(SCC(C(OC)=O)C)=O</smiles> <smiles>CC(SCC(C(OC)=O)C)=O</smiles> is A methyl ester derived from beta-(acetylthio)isobutyric acid. Its functional parent is isobutyric acid . It is also related to or classified as methyl ester  . It is also related to or classified as thioacetate ester  .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> is isomotiol is a fungal triterpenoid with a fernane-type skeleton. It has the role of fungal metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>S([C@]1(NC(=O)[C@](SC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C(C)C)C</smiles> <smiles>S([C@]1(NC(=O)[C@](SC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C(C)C)C</smiles> is Polanrazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H](O[C@@H]2OC=C3[C@]([C@H]2C=C)(CCOC3=O)[H])[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C4=C(O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC=C4)[C@H]1COC(=O)C</smiles> <smiles>O1[C@@H](O[C@@H]2OC=C3[C@]([C@H]2C=C)(CCOC3=O)[H])[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C4=C(O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC=C4)[C@H]1COC(=O)C</smiles> is A secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus.  It is also related to or classified as delta-lactone  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as pyranopyranone , secoiridoid glycoside .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate.


The molecule <smiles>[Sn+4]</smiles> <smiles>[Sn+4]</smiles> is tin(4+).  It is also related to or classified as monoatomic tetracation  . It is also related to or classified as tin cation , elemental tin .


The molecule <smiles>O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O</smiles> is the (+)-enantiomer of quinic acid. It is also related to or classified as quinic acid .


The molecule <smiles>C([C@H](C(=O)[O-])O)C(=O)[O-]</smiles> is an optically active form of malate having (R)-configuration. It is a conjugate base of a (R)-malic acid. It is an enantiomer of a (S)-malate(2-).


The molecule <smiles>[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]</smiles> <smiles>[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]</smiles> is A quinolizidine alkaloid obtained by formal dehydrogenation at the 2,3-position of sparteine. Its functional parent is sparteine . It is also related to or classified as quinolizidine alkaloid .


The molecule <smiles>CNCCOP(=O)(O)O</smiles> is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).


The molecule <smiles>O=C(O)CCCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> <smiles>O=C(O)CCCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid C. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC[C@@H](C(=O)N)N1CCCC1=O</smiles> is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic.


The molecule <smiles>CCCC(=O)C[N+](C)(C)C</smiles> <smiles>CCCC(=O)C[N+](C)(C)C</smiles> is Butyro-betaine. It is also related to or classified as ketone  . It is also related to or classified as organic amino compound .


The molecule <smiles>C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)[O-])C(=O)[O-]</smiles> <smiles>C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)[O-])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5,10-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(=O)N=C1C=CC(=O)C=C1</smiles> <smiles>CC(=O)N=C1C=CC(=O)C=C1</smiles> is N-acetyl-1,4-benzoquinone imine. Its functional parent is 1,4-benzoquinone imine . It is also related to or classified as quinone imine , ketoimine .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O</smiles> is a rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has a role as a sweetening agent. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a rebaudioside A, a rebaudioside E and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.


The molecule <smiles>CC1=NN=C2N1C=3SC(C)=C(C)C3C(C4=CC=C(Cl)C=C4)=N[C@H]2CC(NC5=CC=C(OCCOCCOCCOCCNC6=C7C(N(C8CCC(NC8=O)=O)C(=O)C7=CC=C6)=O)C=C5)=O</smiles> <smiles>CC1=NN=C2N1C=3SC(C)=C(C)C3C(C4=CC=C(Cl)C=C4)=N[C@H]2CC(NC5=CC=C(OCCOCCOCCOCCNC6=C7C(N(C8CCC(NC8=O)=O)C(=O)C7=CC=C6)=O)C=C5)=O</smiles> is aRV-825 is a PROTAC connected by ligands for Cereblon and BRD4. ARV-825 binds to BD1 and BD2 of BRD4. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.


The molecule <smiles>S(OC)C(=O)C1=NC(C(SC)=O)=CC=C1</smiles> <smiles>S(OC)C(=O)C1=NC(C(SC)=O)=CC=C1</smiles> is 6-[(methoxythio)carbonyl]pyridine-2-monothiocarboxylic acid S-methyl ester. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>OC(=O)COCC1=CC=CC=C1</smiles> <smiles>OC(=O)COCC1=CC=CC=C1</smiles> is A monocarboxylic acid that is benzyl alcohol in which the hydroxy group is replaced by a carboxymethoxy group. Its functional parent is glycolic acid . Its functional parent is benzyl alcohol .   It is also related to or classified as ether  . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)[O-])C)C1)C=C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3 It is a conjugate base of a 9beta-pimara-7,15-dien-19-oic acid.


The molecule <smiles>CC[C@@H](C)[C@@H](C(=O)O)N</smiles> is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and an alloisoleucine. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion.


The molecule <smiles>CCC1=C(C(=CC=C1)CC)N(COC)C(=O)C(=O)O</smiles> is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is an oxo monocarboxylic acid, an ether and an aromatic amide.


The molecule <smiles>C\C=C\S\C=C\C</smiles> <smiles>C\C=C\S\C=C\C</smiles> is A di-1-propenyl sulfide in which the two double bonds adopt trans-configuration. It is also related to or classified as di-1-propenyl sulfide  .


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=C(OC)C=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=C(OC)C=C(OC)C=C3</smiles> is Cerasinone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H]</smiles> <smiles>C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic 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 aromatic amino-acid anion .


The molecule <smiles>C[C@H](CCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is capric acid in which the 9-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a decanoic acid.


The molecule <smiles>c1cnccn1</smiles> <smiles>c1cnccn1</smiles> is A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has the role of Daphnia magna metabolite . It is also related to or classified as pyrazines , diazine .


The molecule <smiles>C(=O)([C@@H](NC)CCSC)O</smiles> <smiles>C(=O)([C@@H](NC)CCSC)O</smiles> is A methyl-L-methionine having the methyl group attached to the alpha-amino function. It is also related to or classified as N-methyl-L-alpha-amino acid , methyl-L-methionine .


The molecule <smiles>C1(C(C(C=C(O1)C)=O)C(=O)C)=O</smiles> <smiles>C1(C(C(C=C(O1)C)=O)C(=O)C)=O</smiles> is A pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has the role of fungicide . It has the role of antibacterial agent . It has the role of plasticiser .  It is also related to or classified as ketone  . It is also related to or classified as pyran-2,4-dione .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C\C(CC3=CC=CC=C3)C)/CNC(=O)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C\C(CC3=CC=CC=C3)C)/CNC(=O)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S8. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H]1C/C=C\C/C=C\CCCCCCC(OC)=O)CCCCC</smiles> <smiles>O1[C@@H]([C@@H]1C/C=C\C/C=C\CCCCCCC(OC)=O)CCCCC</smiles> is 8,11-Tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, methyl ester, (8Z,11Z)-. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(N)C(=O)NC(C)C(O)=O</smiles> <smiles>CC(N)C(=O)NC(C)C(O)=O</smiles> is alanylalanine. Its functional parent is alanine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCC/C=C/C(=O)O</smiles> is a 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of a (2E)-decenoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.


The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12</smiles> is quinidine D-gluconate. Its functional parent is quinidine . It is also related to or classified as D-gluconate adduct .


The molecule <smiles>O1C23C4(C(C56OC(=O)CC(OC(C5CC4OC(=O)C)(C)C)C6)CCC2(C(OC(=O)C13)C=7C=COC7)C)C</smiles> <smiles>O1C23C4(C(C56OC(=O)CC(OC(C5CC4OC(=O)C)(C)C)C6)CCC2(C(OC(=O)C13)C=7C=COC7)C)C</smiles> is (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide comprised of 6-O-sulfo-beta-D-galactose linked (1->3) to N-acetyl-6-O-sulfo-D-glucosamine. It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CC(C)CCC(C)CCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has a role as an animal metabolite and a marine metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is A thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has the role of metabolite . It has the role of Escherichia coli metabolite . Its functional parent is glutathioselenol . It is a conjugate acid of selenodiglutathione(2-) . It is also related to or classified as glutathione derivative , thioselenide .


The molecule <smiles>O1C23C45C6(C4C(C(C6)CC5)=C)C(C2C(CC(O)C3)(C1=O)C)C(O)=O</smiles> <smiles>O1C23C45C6(C4C(C(C6)CC5)=C)C(C2C(CC(O)C3)(C1=O)C)C(O)=O</smiles> is Gibberellin A105. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-].[Ca+2]</smiles> <smiles>C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-].[Ca+2]</smiles> is A calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has the role of plant growth regulator . It has the role of agrochemical . It has the role of gibberellin biosynthesis inhibitor . It is also related to or classified as calcium salt .


The molecule <smiles>C1=CC=C(C2=C1N=C3C(=CC=CC3=N2)C(=O)[O-])C(=O)[O-]</smiles> <smiles>C1=CC=C(C2=C1N=C3C(=CC=CC3=N2)C(=O)[O-])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of phenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(CC)C[C@@H]3O)C(=C2C(=O)C=4C1=C(OC5OC(C(=O)O)C(O)C(C5O)O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(CC)C[C@@H]3O)C(=C2C(=O)C=4C1=C(OC5OC(C(=O)O)C(O)C(C5O)O)C=CC4)O</smiles> is Histomodulin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(C)C1CCC(C)=C2CCC(C)=CC12</smiles> <smiles>CC(C)C1CCC(C)=C2CCC(C)=CC12</smiles> is A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is also related to or classified as hexahydronaphthalenes , cadinene .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\CCCC(O)(C)C)/C)/C)/C)\\C)\\C)/CCCC(O)(C)C</smiles> is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol.


The molecule <smiles>C[C@H](C(=O)C1=CC=CC=C1)[NH2+]C</smiles> is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+).


The molecule <smiles>C([C@H](C)[N+](C)(C)C)(=O)N1CCC[C@H]1C([O-])=O</smiles> <smiles>C([C@H](C)[N+](C)(C)C)(=O)N1CCC[C@H]1C([O-])=O</smiles> is belongs to the class of organic compounds known as dipeptides. TMAP was previously an unknown potential plasma biomarker for glomerular filtration rate (GFR) but its structure has since been elucidated (PMID: 28706470 ). TMAP has also been identified as a potential plasma biomarker of reduced kidney function in early chronic kidney disease (CKD), end stage renal disease (ESRD), and hemodialytic clearance (PMID: 31048706 ). It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(O)=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(O)=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> is A meroterpenoid with formula C25H34O6 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin. It has the role of Aspergillus metabolite . It is a conjugate acid of asnovolin I(1-) . It is also related to or classified as monocarboxylic acid , organic heterotetracyclic compound , cyclic ketone , epsilon-lactone , meroterpenoid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).


The molecule <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3'',6-bisphosphate. Its functional parent is dihydrostreptomycin . It is also related to or classified as streptomycin phosphate .


The molecule <smiles>CCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C</smiles> is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.


The molecule <smiles>O1C23C45C6(C4C(C(C6)CC5O)=C)C(C2C(CCC3)(C1=O)C)C(O)=O</smiles> <smiles>O1C23C45C6(C4C(C(C6)CC5O)=C)C(C2C(CCC3)(C1=O)C)C(O)=O</smiles> is Gibberellin A108. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-]</smiles> <smiles>C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-]</smiles> is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has the role of plant growth regulator . It has the role of gibberellin biosynthesis inhibitor . It is also related to or classified as organic anion .


The molecule <smiles>O=C(OC[C@H](CCCCC)C)C1=CC=NC=C1</smiles> <smiles>O=C(OC[C@H](CCCCC)C)C1=CC=NC=C1</smiles> is 2-methyl-heptyl isonicotinate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>[Y++]</smiles> <smiles>[Y++]</smiles> is yttrium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as yttrium cation , divalent metal cation .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)OP(=O)([O-])[O-])O)O)O)CO)O)O</smiles> is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is a conjugate base of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by a nitroso group. It has the role of bronchodilator agent . It has the role of platelet aggregation inhibitor . It has the role of nitric oxide donor . It has the role of signalling molecule . It is a conjugate acid of S-nitrosoglutathione(2-) . It is also related to or classified as nitrosothio compound  . It is also related to or classified as glutathione derivative .


The molecule <smiles>[Na+].[S-]C#N</smiles> <smiles>[Na+].[S-]C#N</smiles> is an organic sodium salt which is the monosodium salt of thiocyanic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>C\C=C/S\C=C/C</smiles> <smiles>C\C=C/S\C=C/C</smiles> is A di-1-propenyl sulfide in which the two double bonds adopt cis-configuration. It is also related to or classified as di-1-propenyl sulfide  .


The molecule <smiles>COC1=CC(=O)c2c(O)c3c(oc4cc(OC)cc(C)c4c3=O)c(O)c2C1=O</smiles> <smiles>COC1=CC(=O)c2c(O)c3c(oc4cc(OC)cc(C)c4c3=O)c(O)c2C1=O</smiles> is A organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as polyphenol , aromatic ether , cyclic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>CCCCCC\C=C\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>CCCCCC\C=C\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 trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 4-saturated-trans-3-enoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as trans-3-enoyl-CoA(4-)  .


The molecule <smiles>C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C</smiles> is a pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monocarboxylic acid and a pimarane diterpenoid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C</smiles> is A brassinosteroid that is 6-deoxo-28-norteasterone carrying an oxo group at position 6. It has the role of plant metabolite . It is also related to or classified as a C27-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. Its functional parent is all-cis-icosa-11,14,17-trienoic acid . It is also related to or classified as cholesteryl icosatrienoate  .


The molecule <smiles>O=C1C2=C([C@H]3O[C@H]([C@@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)[C@]6(OC6C5=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC)[C@H](O)[C@H]7[C@@]1(O7)C/C=C(/C(=O)O)\C</smiles> <smiles>O=C1C2=C([C@H]3O[C@H]([C@@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)[C@]6(OC6C5=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC)[C@H](O)[C@H]7[C@@]1(O7)C/C=C(/C(=O)O)\C</smiles> is (E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO</smiles> is Irilone 4'-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O=C1C=C(OC)[C@@H]([C@@]1(CO)C)CO</smiles> <smiles>O=C1C=C(OC)[C@@H]([C@@]1(CO)C)CO</smiles> is Nigrosporione C. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>C([C@H]([C@H](C(=O)CC(=O)[O-])O)O)O</smiles> is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 3-dehydro-2-deoxy-D-gluconic acid.


The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A62. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3'alpha-phosphate. Its functional parent is dihydrostreptomycin . It is also related to or classified as streptomycin phosphate .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O)[C@H](C3C=C2C(=O)C5=C1C=C(OC)C=C5O)O)C(=O)O</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O)[C@H](C3C=C2C(=O)C5=C1C=C(OC)C=C5O)O)C(=O)O</smiles> is Pradinone I. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C/C=C/C=C/C=O</smiles> is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C(=O)OC)C[C@H]2C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C(=O)OC)C[C@H]2C</smiles> is Tanzawaic acid Z. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as (11Z,14Z,17Z)-icosatrienoyl. Its functional parent is hexadecanoic acid . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O=C1OC2=C3C(=O)[C@@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C</smiles> <smiles>O=C1OC2=C3C(=O)[C@@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C</smiles> is Guanacastepene O. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O(P(=O)([O-])OCC)CC</smiles> <smiles>O(P(=O)([O-])OCC)CC</smiles> is A dialkyl phosphate having ethyl as the alkyl group; major microspecies at pH 7.3. It is also related to or classified as dialkyl phosphate(1-)  .


The molecule <smiles>CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3. It is a conjugate base of an ADP-L-glycero-beta-D-manno-heptose.


The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H]5C(C)(C)O5)C)[H])C)[H]</smiles> <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H]5C(C)(C)O5)C)[H])C)[H]</smiles> is (24S)-24,25-epoxycucurbitadienol. It has the role of plant metabolite . Its functional parent is cucurbitadienol .  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>C(CCCCN)CCCN</smiles> is an alkane-alpha,omega-diamine in which the two amino groups are separated by eight methylene groups. It derives from a hydride of an octane.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as flavonols  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>[NH3+][C@H](C(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O</smiles> <smiles>[NH3+][C@H](C(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion .


The molecule <smiles>CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O</smiles> is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)[O-])O)O)O</smiles> is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.


The molecule <smiles>Cl[C@@]12C(=O)C3=C(C(=[N+]=[N-])C(=O)C=C3O)C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)=O</smiles> <smiles>Cl[C@@]12C(=O)C3=C(C(=[N+]=[N-])C(=O)C=C3O)C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)=O</smiles> is 7-demethyl A80915B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C(=O)C)NCCC1=CC=CC=C1</smiles> is a methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has a role as a bacterial metabolite and an antibacterial agent. It is a secondary amino compound, a methyl ketone, a member of benzenes and a volatile organic compound. It is a conjugate base of a 3-(phenethylamino)-butan-2-one(1+).


The molecule <smiles>C\C=C\S\C=C/C</smiles> <smiles>C\C=C\S\C=C/C</smiles> is A di-1-propenyl sulfide in which one of the double bonds adopts a trans-configuration and the other double bond adopts a cis-configuration. It is also related to or classified as di-1-propenyl sulfide  .


The molecule <smiles>[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> <smiles>[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is the sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CCCCC[C@@H](C(=O)[C@@H](CC(=O)O1)O)O</smiles> is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.


The molecule <smiles>[Rn]</smiles> <smiles>[Rn]</smiles> is radon atom. It is also related to or classified as noble gas atom , p-block element atom .


The molecule <smiles>CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC</smiles> <smiles>CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC</smiles> is A benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester "caine") used especially in ophthalmology and otolaryngology. It has the role of local anaesthetic . It has the role of topical anaesthetic . It has the role of drug allergen . Its functional parent is 2-diethylaminoethanol . It is also related to or classified as benzoate ester , amino-acid ester , substituted aniline , tertiary amino compound .


The molecule <smiles>[H][Te][H]</smiles> <smiles>[H][Te][H]</smiles> is tellane. It is also related to or classified as tellurium hydride , mononuclear parent hydride .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]</smiles> is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a tolmetin sodium.


The molecule <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A95. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>[C@H](O)([C@H](O)C(COP(=O)([O-])[O-])=O)[C@H](CO)O</smiles> <smiles>[C@H](O)([C@H](O)C(COP(=O)([O-])[O-])=O)[C@H](CO)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NCC(C(F)(F)F)(C(F)(F)F)O)F)C4=NOC=C4)F</smiles> is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes.


The molecule <smiles>O=C/1N2[C@@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> <smiles>O=C/1N2[C@@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is Brevianamide R. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H](OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)C(O)C(O)[C@@H](O)[C@H]1O</smiles> <smiles>O1[C@@H](OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)C(O)C(O)[C@@H](O)[C@H]1O</smiles> is Quercetin 4'-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(=CC=C(C=C1NC(C)=O)C([H])=O)[O-]</smiles> <smiles>C1(=CC=C(C=C1NC(C)=O)C([H])=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C1CCC(CC1)NCCS(=O)(=O)O</smiles> is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.


The molecule <smiles>N1[C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H]</smiles> <smiles>N1[C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as quaternary ammonium ion  .  It is also related to or classified as hemiaminal  . It is also related to or classified as monoterpenoid indole alkaloid .


The molecule <smiles>O=C([C@H](CO)CCC(=O)[O-])[O-]</smiles> <smiles>O=C([C@H](CO)CCC(=O)[O-])[O-]</smiles> is the dicarboxylate anion of (S)-2-hydroxymethylglutaric acid; mahor microspecies at pH 7.3. It is also related to or classified as 2-hydroxymethylglutarate  .


The molecule <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3''-phosphate. Its functional parent is dihydrostreptomycin . It is also related to or classified as streptomycin phosphate .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S</smiles> is a thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group. It is a thiosugar, a thiol and a monosaccharide derivative.


The molecule <smiles>[C@]12(N(C(=C(CS1)OC)C(=O)O)C([C@H]2NC(=O)[C@@H](C=3CC=CCC3)N)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)OC)C(=O)O)C([C@H]2NC(=O)[C@@H](C=3CC=CCC3)N)=O)[H]</smiles> is A first-generation cephalosporin antibiotic having methoxy and [(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H]([C@@H]1O)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H]([C@@H]1O)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 28-norcastasterone. It is also related to or classified as a C27-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as phytosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])CS[C@H](\C=C\C=C\C=C/C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O</smiles> <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])CS[C@H](\C=C\C=C\C=C/C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , peptide anion .


The molecule <smiles>C(CCOC1=COC(=CC1=O)CN2CCOCC2)CCSC3=CC=NC=4C=C(C=CC43)C(F)(F)F.Cl.Cl</smiles> <smiles>C(CCOC1=COC(=CC1=O)CN2CCOCC2)CCSC3=CC=NC=4C=C(C=CC43)C(F)(F)F.Cl.Cl</smiles> is EHT 1864. It is also related to or classified as EC 3.6.5.* (hydrolases acting on GTP; involved in cellular and subcellular movement) inhibitor .


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(OC)=C(C3C)C(=O)OC)C=C2C(=O)[C@]4([C@]1(O)C(OC)=CC(=O)[C@@H]4OC)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(OC)=C(C3C)C(=O)OC)C=C2C(=O)[C@]4([C@]1(O)C(OC)=CC(=O)[C@@H]4OC)O</smiles> is Saccharothrixone D. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>COC1=CC(=CC=C1)C([O-])=O</smiles> <smiles>COC1=CC(=CC=C1)C([O-])=O</smiles> is A methoxybenzoate that is the conjugate base of 3-methoxybenzoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as methoxybenzoate .


The molecule <smiles>C1(=CC=C(C=C1NC(C)=O)C([O-])=O)O</smiles> <smiles>C1(=CC=C(C=C1NC(C)=O)C([O-])=O)O</smiles> is A carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C(=C\\N)\\C(=O)OO</smiles> is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and an enamine. It derives from an acrylic acid.


The molecule <smiles>[La]</smiles> <smiles>[La]</smiles> is lanthanum atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as scandium group element atom , f-block element atom .


The molecule <smiles>COC</smiles> <smiles>COC</smiles> is an ether in which the oxygen atom is connected to two methyl groups. It is also related to or classified as ether  .


The molecule <smiles>CC(C1=CC[C@@]2(C)[C@@]1([H])CCC(C)=CCCC(C)=CC2)C</smiles> <smiles>CC(C1=CC[C@@]2(C)[C@@]1([H])CCC(C)=CCCC(C)=CC2)C</smiles> is A bicyclic diterpene natural product from Streptomyces collinus. It has the role of bacterial metabolite .   It is also related to or classified as diterpene  . It is also related to or classified as dolabellane diterpenoid , bicyclic compound .


The molecule <smiles>CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC4=CC=CC=N4)=N2)=C1</smiles> <smiles>CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC4=CC=CC=N4)=N2)=C1</smiles> is apilimod (STA 5326) is a potent IL-12/IL-23 inhibitor, and strongly inhibits IL-12 in IFNg/SAC-stimulated human PBMCs and SAC-treated monkey PBMCs. Apilimod is a potent and highly selective PIKfyve inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE.