The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is an 1-acyl-sn-glycero-3-phosphoserine in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F</smiles> is a racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and an anticholesteremic drug. It is a racemate and a statin (synthetic). It contains a (3S,5R)-fluvastatin and a (3R,5S)-fluvastatin.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CCC(=O)OC([C@@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. It has a role as a metabolite, a cysteine protease inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a terpene lactone, a carboxylic ester, a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCC/C=C/C(=O)[O-]</smiles> <smiles>CCCC/C=C/C(=O)[O-]</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-hept-2-enoic acid. The major species at pH 7.3. It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)CBr</smiles> is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.


The molecule <smiles>N[C@@H](CC(O)=O)C(N)=O</smiles> <smiles>N[C@@H](CC(O)=O)C(N)=O</smiles> is L-aspartic 1-amide. It is also related to or classified as aspartic 1-amide  . It is also related to or classified as L-aspartic acid derivative .


The molecule <smiles>CCCCCCCC/C=C/CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-tetradecenoyl-L-carnitine obtained by formal condensation of the carboxy group of (5E)-tetradecenoic acid with the hydroxy group of L-carnitine. It has a role as a rat metabolite.


The molecule <smiles>C[C@H](CCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>CCCC/C=C/C=O</smiles> <smiles>CCCC/C=C/C=O</smiles> is A monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has the role of uremic toxin . It has the role of plant metabolite . It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as enal  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>CN1[C@@H]([C@H]([C@H]([C@@H](C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)OC</smiles> is a 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has a role as a plant metabolite.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)OP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged organophosphate oxoanion obtained via deprotonation of the phosphate OH groups of D-glucose 1,6-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-glucose 1,6-bisphosphate.


The molecule <smiles>O=C1C=C2[C@@]3([C@H](O)C[C@]4([C@H]2CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O[C@@H]1C(O3)(C)C</smiles> <smiles>O=C1C=C2[C@@]3([C@H](O)C[C@]4([C@H]2CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O[C@@H]1C(O3)(C)C</smiles> is 6-hydroxylpaspalinine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O)O)CO)O)NC(=O)C)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O)O)CO)O)NC(=O)C)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino oligosaccharide .


The molecule <smiles>C1CN[C@@H]([C@H]([C@H]1O)O)CO</smiles> is a member of the class of hydroxypiperidines that is piperidine carrying a hydroxymethyl substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the 2R,3R,4S-diastereomer). It has a role as an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor, a plant metabolite and an EC 3.2.1.23 (beta-galactosidase) inhibitor. It is a hydroxypiperidine, a triol, a primary alcohol, a secondary alcohol, a secondary amino compound and an amino monosaccharide.


The molecule <smiles>C=1C2=C(C=C(C1OC)OC)C=3C=C(C=CC3C4=C2C[C@]5(CCCN5C4)[H])OC</smiles> <smiles>C=1C2=C(C=C(C1OC)OC)C=3C=C(C=CC3C4=C2C[C@]5(CCCN5C4)[H])OC</smiles> is an organic heteropentacyclic compound that is (13aR)-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It is an alkaloid produced by relatives of the milkweed family and exhibits antiviral, anti-inflammatory, antiadipogenic and antitumorigenic activities. It has the role of antiviral agent . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of phytotoxin . It has the role of angiogenesis inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite .    It is also related to or classified as alkaloid  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , alkaloid antibiotic .


The molecule <smiles>CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C</smiles> is a hydroxyisoflavone which is isoflavone substituted by hydroxy groups at positions 7 and 6', methoxy groups at positions 2' and 4' and a prenyl group at position 3'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.


The molecule <smiles>CC[C@@H](C)[C@H](C(=O)O)N</smiles> is the D-enantiomer of isoleucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an isoleucine and a D-alpha-amino acid. It is a conjugate base of a D-isoleucinium. It is a conjugate acid of a D-isoleucinate. It is an enantiomer of a L-isoleucine.


The molecule <smiles>Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O</smiles> <smiles>Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O</smiles> is hypericin. It has the role of antidepressant . It is also related to or classified as carbopolycyclic compound .


The molecule <smiles>OC(=O)N1CCNCC1</smiles> <smiles>OC(=O)N1CCNCC1</smiles> is piperazine-1-carboxylic acid. Its functional parent is carbamic acid . It is also related to or classified as piperazinecarboxylic acid .


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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O</smiles> is a linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)[C@](C5)(C)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>CCCCCC/C=C/C(=O)O</smiles> <smiles>CCCCCC/C=C/C(=O)O</smiles> is A monounsaturated fatty acid that is nonanoic acid which has undergone dehydrogenation to introduce a trans double bond at the 2-3 position. Its functional parent is (E)-non-2-en-1-ol . It is a conjugate acid of (E)-non-2-enoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-acetyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to D-galactose. It has a role as an epitope.


The molecule <smiles>C1[C@H](C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O</smiles> is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by a hydroxy group at position 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoiosmer). it has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.


The molecule <smiles>[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34</smiles> <smiles>[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34</smiles> is A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has the role of serotonergic antagonist . It has the role of vasoconstrictor agent . It has the role of sympatholytic agent .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ergot alkaloid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O</smiles> is an epoxycarotenol derivative of lutein. It has a role as a plant metabolite. It derives from a lutein.


The molecule <smiles>CCCCCC/C=C/C(=O)[O-]</smiles> <smiles>CCCCCC/C=C/C(=O)[O-]</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-non-2-enoic acid. The major species at pH 7.3. It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>[O-]C(=O)[C@H]1CCCN1</smiles> <smiles>[O-]C(=O)[C@H]1CCCN1</smiles> is an optically active form of prolinate having D-configuration. It has the role of human metabolite . It is also related to or classified as prolinate  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is a disaccharide phosphate and a glycosylmannose.


The molecule <smiles>[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]</smiles> <smiles>[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]</smiles> is etonogestrel. It has the role of contraceptive drug . It has the role of female contraceptive drug . It has the role of progestin . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>C/C(=C/NC(=O)N)/C(=O)OO</smiles> is the peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from a methacrylic acid.


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydrogen acceptor  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=CC=N3</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid amide, a member of pyridines and a member of biphenyls. It derives from a biphenyl-4-ylacetic acid.


The molecule <smiles>C(C(C(=O)NO)N)O</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine. It has a role as an EC 6.1.1.11 (serine--tRNA ligase) inhibitor. It is a hydroxamic acid and a serine derivative.


The molecule <smiles>[O-][N+](=O)c1ccc(OCC2CO2)cc1</smiles> <smiles>[O-][N+](=O)c1ccc(OCC2CO2)cc1</smiles> is an epoxide that is oxirane substituted by a (4-nitrophenoxy)methyl group. Its functional parent is 4-nitrophenol . It is also related to or classified as epoxide  . It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>C[C@H]([C@H]([C@H](C=O)O)O)O</smiles> is a deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. It derives from a D-ribose.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CP(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of methylphosphonic acid, obtained by deprotonation of one of the two phosphonate OH groups. It is a conjugate base of a methylphosphonic acid. It is a conjugate acid of a methylphosphonate(2-).


The molecule <smiles>CN(C)CCc1ccc(O)cc1</smiles> <smiles>CN(C)CCc1ccc(O)cc1</smiles> is hordenine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as phenethylamine alkaloid .


The molecule <smiles>C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O</smiles> is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has a role as a bacterial metabolite, an antibacterial drug and a protein synthesis inhibitor. It is a monocarboxylic acid, a member of oxanes, an epoxide, a secondary alcohol, a triol and an alpha,beta-unsaturated carboxylic ester. It is a conjugate acid of a mupirocin(1-).


The molecule <smiles>CC(=O)OC[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC=C5[C@H]4[C@@H](OC5=O)O)C)C)C)C</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, an acetate ester, a secondary alcohol, a gamma-lactone and an organic heteropentacyclic compound.


The molecule <smiles>C(CCN)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O</smiles> is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.


The molecule <smiles>O=C(NCCC[N+](C)(C)C)C=C</smiles> <smiles>O=C(NCCC[N+](C)(C)C)C=C</smiles> is 3-Acrylamidopropyl trimethylammonium. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-monophosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(7)-methylguanosine 5'-phosphate.


The molecule <smiles>ClC[C@@]1(O)C(=O)OC[C@@H]2[C@]13C=C(C)[C@H]([C@H]3C=C2C(=O)O)C</smiles> <smiles>ClC[C@@]1(O)C(=O)OC[C@@H]2[C@]13C=C(C)[C@H]([C@H]3C=C2C(=O)O)C</smiles> is Pentalenolactone I (Pentalenolactone C, AA-57). It is also related to or classified as terpene lactone .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-alpha-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-alpha-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is a conjugate base of an oscr#3.


The molecule <smiles>C(C1=CC(=CC=C1)N2C(C(=C(C=N2)NC)Cl)=O)(F)(F)F</smiles> <smiles>C(C1=CC(=CC=C1)N2C(C(=C(C=N2)NC)Cl)=O)(F)(F)F</smiles> is A pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical .  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridazinone , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>[C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C(O)=O)[H])[H])C)[H]</smiles> <smiles>[C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C(O)=O)[H])[H])C)[H]</smiles> is A monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has the role of plant metabolite . It is a conjugate acid of dihydroartemisinate . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>CC(=O)C1=CC=CC=C1N</smiles> is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has a role as a bacterial metabolite. It is a substituted aniline and a member of acetophenones.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C</smiles> is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C)O</smiles> is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid and a member of resorcinols.


The molecule <smiles>[C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C([O-])=O)[H])[H])C)[H]</smiles> <smiles>[C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C([O-])=O)[H])[H])C)[H]</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADH.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO</smiles> is a tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has a role as an epitope. It is a tetracarboxylic acid and a member of thioureas.


The molecule <smiles>C(/C=C/C(O)=O)(O)=O.C=1(C=CC(NS(C)(=O)=O)=CC1)C(CCCN(CCCCCCC)CC)O.C=1(C=CC(=CC1)NS(C)(=O)=O)C(CCCN(CCCCCCC)CC)O</smiles> <smiles>C(/C=C/C(O)=O)(O)=O.C=1(C=CC(NS(C)(=O)=O)=CC1)C(CCCN(CCCCCCC)CC)O.C=1(C=CC(=CC1)NS(C)(=O)=O)C(CCCN(CCCCCCC)CC)O</smiles> is Ibutilide fumarate. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>COC(=O)/C(=C/C(=O)O)/CC(=O)O</smiles> is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-).


The molecule <smiles>COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl.Cl.Cl</smiles> is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).


The molecule <smiles>N1C2SC(=NN2C(=N1)C=3SN=NC3C)C(Cl)(Cl)Cl</smiles> <smiles>N1C2SC(=NN2C(=N1)C=3SN=NC3C)C(Cl)(Cl)Cl</smiles> is A triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has the role of EC 2.7.1.40 (pyruvate kinase) inhibitor . It has the role of fungicide .  It is also related to or classified as organochlorine compound  . It is also related to or classified as triazolothiadiazole , thiadiazoles .


The molecule <smiles>[O-]C(=O)\C=C/C(Cl)=C\C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/C(Cl)=C\C([O-])=O</smiles> is 3-chloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate . It is also related to or classified as chlorocarboxylic acid anion .


The molecule <smiles>CC1=CC(=NC(=N1)N)Cl</smiles> is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor.


The molecule <smiles>C1=C(C=C(C2=C1CC3=C(C2=O)C(=CC(=C3)O)O)O)C</smiles> <smiles>C1=C(C=C(C2=C1CC3=C(C2=O)C(=CC(=C3)O)O)O)C</smiles> is A member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has the role of fungal metabolite .  It is also related to or classified as phenols  . It is also related to or classified as anthracenone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O</smiles> is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O</smiles> is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as a marine metabolite and an antineoplastic agent.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)[C@@H](C7=CC6C5C[C@@H]4CC3)O)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)[C@@H](C7=CC6C5C[C@@H]4CC3)O)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is 22-hydroxylshearinine F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C</smiles> is 11-deoxycorticosterone pivalate. Its functional parent is corticosterone .  It is also related to or classified as pivalate ester  . It is also related to or classified as mineralocorticoid .


The molecule <smiles>[O-]Br(=O)=O.[Na+]</smiles> is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> is (2S,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C</smiles> is A trans-chrysanthemic acid in which both stereocentres have R configuration. Its functional parent is (R,R)-chrysanthemal . It is a conjugate acid of (R,R)-chrysanthemate . It is also related to or classified as trans-chrysanthemic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-]</smiles> is an aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an indoxyl sulfate.


The molecule <smiles>[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H]</smiles> <smiles>[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H]</smiles> is A diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has the role of metabolite . It is also related to or classified as diterpene alkaloid , pimarane diterpenoid , diterpene lactone , tertiary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate.


The molecule <smiles>S([C@@]12N(C(=O)[C@@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Eutypellazine P. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C</smiles> <smiles>C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CC(=O)N)C(C(=O)O)O</smiles> is a dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has a role as a human metabolite. It is a dicarboxylic acid monoamide and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.


The molecule <smiles>CC[C@](C(=O)C)(C(=O)[O-])O</smiles> is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a (S)-2-acetyl-2-hydroxybutanoic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a N-carbamoyl-L-alpha-amino acid and a L-methionine derivative. It is a conjugate acid of a N-carbamoyl-L-methioninate. It is an enantiomer of a N-carbamoyl-D-methionine.


The molecule <smiles>[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC</smiles> <smiles>[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC</smiles> is hydrocortamate hydrochloride. Its functional parent is hydrocortamate . It is also related to or classified as hydrochloride .


The molecule <smiles>C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C</smiles> <smiles>C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C</smiles> is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. Its functional parent is (R,R)-chrysanthemol . It is also related to or classified as monoterpenoid , cyclopropanes , aliphatic aldehyde , olefinic compound .


The molecule <smiles>CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O</smiles> <smiles>CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O</smiles> is A cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum. It has the role of antibacterial agent . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of GABA reuptake inhibitor . It is also related to or classified as cyclic terpene ketone , carbobicyclic compound , sesquarterpenoid .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1</smiles> is Imazalil nitrate. It is also related to or classified as conazole fungicide , imidazole fungicide .


The molecule <smiles>CC(=O)CCC=O</smiles> is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.


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](OC([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate.


The molecule <smiles>COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is 2-decaprenyl-6-methoxyphenol. It has the role of human metabolite . It is also related to or classified as 2-methoxy-6-(all-trans-polyprenyl)phenol  .


The molecule <smiles>C1(C(C1C=C(C)C)CO)(C)C</smiles> <smiles>C1(C(C1C=C(C)C)CO)(C)C</smiles> is chrysanthemol. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as monoterpenoid , cyclopropanes .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C</smiles> is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as amino-acid betaine , indole alkaloid , L-tryptophan derivative .


The molecule <smiles>C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O</smiles> <smiles>C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O</smiles> is A lysine derivative in which the alpha and epsilon nitrogens are substituted respectively with benzoylglycyl and 2-hydroxy-3-(quinoxalin-2-yl)propyl groups. It is also related to or classified as lysine derivative .


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


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)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino hexasaccharide and a N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.


The molecule <smiles>[O-]C(=O)[C@H]1CCC[NH2+]1</smiles> <smiles>[O-]C(=O)[C@H]1CCC[NH2+]1</smiles> is A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C1([C@@H]([C@H]1C=C(C)C)CO)(C)C</smiles> <smiles>C1([C@@H]([C@H]1C=C(C)C)CO)(C)C</smiles> is A chrysanthemol in which both chiral centres have R configuration. It is also related to or classified as chrysanthemol  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O</smiles> is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O)O</smiles> is an UDP-D-galacturonic acid. It has a role as a mouse metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of an UDP-alpha-D-galacturonate(3-).


The molecule <smiles>C=1C(=CC(C)=CC1C)OCC(NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> <smiles>C=1C(=CC(C)=CC1C)OCC(NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively.  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , diamino-1,3,5-triazine , secondary amino compound .


The molecule <smiles>O=C1N[C@@H](CO)[C@@H]([C@]1(O)C(=O)C=CC=CC=CCCC=CC)O</smiles> <smiles>O=C1N[C@@H](CO)[C@@H]([C@]1(O)C(=O)C=CC=CC=CCCC=CC)O</smiles> is Virgaricin B. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)O)N)Cl)Cl</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan zwitterion.


The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C=C3)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> is A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has the role of human metabolite . It is a conjugate acid of 3-decaprenyl-4,5-dihydroxybenzoate .  It is also related to or classified as catechols  . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C</smiles> is drospirenone. It has the role of contraceptive drug . It has the role of aldosterone antagonist . It has the role of progestin .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid lactone .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O</smiles> is a steroid sulfate that is the 3-sulfate of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an estrone. It is a conjugate acid of an estrone 3-sulfate(1-). It derives from a hydride of an estrane.


The molecule <smiles>C=1C(=CC(C)=CC1C)OC[C@@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> <smiles>C=1C(=CC(C)=CC1C)OC[C@@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is an N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine that is the (S)-enantiomer of triaziflam. It is also related to or classified as N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine  .


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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>OC(CCCCCCCCCCCCCCC)C(O)C(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCCCC)C(O)C(O)=O</smiles> is 2,3-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol.


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is Unnamed naphterpin 2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA.


The molecule <smiles>C=1C(=CC(C)=CC1C)OC[C@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> <smiles>C=1C(=CC(C)=CC1C)OC[C@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is an N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine that is the (R)-enantiomer of triaziflam. It is also related to or classified as N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine  .


The molecule <smiles>[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It is also related to or classified as organic heteropentacyclic compound , morphinane-like compound .


The molecule <smiles>CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O</smiles> <smiles>CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O</smiles> is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has the role of antioxidant . It has the role of metabolite . It has the role of antibacterial drug . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as diketone  . It is also related to or classified as triol , cyclic ketone , aromatic ketone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O</smiles> is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.


The molecule <smiles>C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-oxo-AMP. It is a conjugate base of a 2-oxo-AMP.


The molecule <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has the role of mouse metabolite . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 16:0  .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)I)O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. It is a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion. It derives from an iodtetracycline(1-).


The molecule <smiles>CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O</smiles> <smiles>CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O</smiles> is A bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is also related to or classified as methyl ester  . It is also related to or classified as bacteriopheophytin .


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](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)CO)CO)O)CO)O)O</smiles> is a branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)C[C@H](O)CCCCC</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)C[C@H](O)CCCCC</smiles> is Monapinone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]</smiles> is an organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as an anticholesteremic drug. It is an organic sodium salt and a statin (semi-synthetic). It contains a pravastatin(1-).


The molecule <smiles>[C@H]1(COC(=O)CCCCCCCCCCCCCCC)OP(OC1)(=O)[O-]</smiles> <smiles>[C@H]1(COC(=O)CCCCCCCCCCCCCCC)OP(OC1)(=O)[O-]</smiles> is 1-palmitoyl-sn-glycero-2,3-cyclic-phosphate(1-). Its functional parent is 1-hexadecanoyl-sn-glycero-3-phosphocholine . Its functional parent is hexadecanoate . It is also related to or classified as 1-acyl-sn-glycero-2,3-cyclic phosphate(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. It derives from a Delta(4)-dafachronic acid. It is a conjugate acid of a Delta(4)-dafachronoyl-CoA(4-).


The molecule <smiles>Oc1ccc(cc1)C1Cc2cccc(O)c2C(=O)O1</smiles> <smiles>Oc1ccc(cc1)C1Cc2cccc(O)c2C(=O)O1</smiles> is A member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has the role of anti-allergic agent . It has the role of plant metabolite . Its functional parent is 3,4-dihydroisocoumarin . It is also related to or classified as phenols  . It is also related to or classified as dihydroisocoumarins .


The molecule <smiles>CCC(CC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. It is a bridged compound, a cyclic ether, a diol, a hydroxy monocarboxylic acid, a secondary allylic alcohol and a thromboxane. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 18-hydroxycarbocyclic thromboxane A2(1-).


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D1.


The molecule <smiles>CC(C)[N+](=O)[O-]</smiles> is a secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120℃). It has a role as a hepatotoxic agent, a carcinogenic agent, a polar aprotic solvent and a xenobiotic.


The molecule <smiles>[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]</smiles> is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CC1=CC[C@@H](CC1OO)C(=C)C</smiles> is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a pentol, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.


The molecule <smiles>O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> <smiles>O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl</smiles> is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, an aromatic ether, an organochlorine compound, a sulfonamide and a secondary amino compound.


The molecule <smiles>[H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C(=C2/N=C(CC4NC(=O)C(C=C)=C4C)[C@@H](C)[C@@H]2CCC([O-])=O)C(C(=O)OC)=C3[O-])N1</smiles> <smiles>[H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C(=C2/N=C(CC4NC(=O)C(C=C)=C4C)[C@@H](C)[C@@H]2CCC([O-])=O)C(C(=O)OC)=C3[O-])N1</smiles> is dianion of primary fluorescent chlorophyll catabolite. It is also related to or classified as carboxylic acid dianion , linear tetrapyrrole anion .


The molecule <smiles>CC(C)C(=O)OCC(C)C(C(C)(C)C)OC(=O)C(C)C</smiles> is a diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>CC(C)(C)[NH2+]C[C@@H](COC1=CC=CC2=C1CCCC2=O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of levobunolol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a levobunolol.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor, a radical scavenger and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.


The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C</smiles> is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of D-threo-isocitrate(3-) . It is also related to or classified as isocitric acid  .


The molecule <smiles>C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has a role as a hypoglycemic agent, an antioxidant, an anti-inflammatory agent and a plant metabolite. It is a C-glycosyl compound and a member of xanthones. It derives from a xanthone.


The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]</smiles> <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]</smiles> is N-lauroyl-sphingosine-1,3-cyclophosphate(1-). Its functional parent is N-lauroylsphingosine-1-phosphocholine . It is also related to or classified as N-(acyl)-sphingosyl-1,3-cyclicphosphate(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from a lactose and an alpha-D-Glcp-(1->2)-D-Glcp.


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O</smiles> is a pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydropteroate.


The molecule <smiles>N(CC([O-])=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> <smiles>N(CC([O-])=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> is N-linoleoylglycine(1-). Its functional parent is linoleate . It is also related to or classified as N-(fatty acyl)-glycine(1-)  .


The molecule <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)COP(OP(OP(O)(=O)O)(=O)O)(=O)O)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)COP(OP(OP(O)(=O)O)(=O)O)(=O)O)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has the role of anticoronaviral agent . It has the role of antiviral drug . It has the role of drug metabolite . Its functional parent is GS-441524 . It is also related to or classified as nitrile  . It is also related to or classified as aromatic amine , C-nucleoside , organic triphosphate , pyrrolotriazine .


The molecule <smiles>CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3</smiles> is a compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has a role as a plant metabolite. It derives from an alloxazine. It is a tautomer of a 7,8-dimethylisoalloxazine.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC</smiles> is A sphingomyelin in which the ceramide N-acyl group is specified as hexanoyl. Its functional parent is hexanoic acid . It is also related to or classified as sphingomyelin  .


The molecule <smiles>CC(C)=CCC=1C(=CC(=C2C(C=3C(C=C(C)C)OC=4C=C(C=CC4C3OC12)O)=O)O)O</smiles> <smiles>CC(C)=CCC=1C(=CC(=C2C(C=3C(C=C(C)C)OC=4C=C(C=CC4C3OC12)O)=O)O)O</smiles> is A extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has the role of protective agent . It has the role of plant metabolite . It is also related to or classified as chromenochromene , polyphenol , organic heterotetracyclic compound , cyclic ketone , extended flavonoid .


The molecule <smiles>CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C</smiles> is an organothiophosphate insecticide, an organic thiophosphate and an organochlorine compound. It has a role as an agrochemical, an acaricide, an antinematodal drug, an avicide and an EC 3.1.1.8 (cholinesterase) inhibitor. It derives from a chlorferron.


The molecule <smiles>O=C1N(C(=O)C(CC2=CC=CC=C2)C(N(C1CC(C)C)C)=O)C</smiles> <smiles>O=C1N(C(=O)C(CC2=CC=CC=C2)C(N(C1CC(C)C)C)=O)C</smiles> is Terretrione A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (where P-6 is a phosphodiester bridge and GroA is glyceric acid). Its functional parent is 1,2-ditetradecanoyl-sn-glycerol . It is also related to or classified as lipoteichoic acid , glycosylglycerol derivative .


The molecule <smiles>FS(F)(F)(F)(F)F</smiles> is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has a role as an ultrasound contrast agent and a member of greenhouse gas.


The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCC)COP(=O)(O1)[O-]</smiles> <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCC)COP(=O)(O1)[O-]</smiles> is N-hexanoyl-sphingosine-1,3-cyclophosphate(1-). Its functional parent is N-hexanoylsphingosine-1-phosphocholine . It is also related to or classified as N-(acyl)-sphingosyl-1,3-cyclicphosphate(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=CCOP(=O)(O)O)C</smiles> is a prenol phosphate consisting of a single prenol unit attached to monophosphate It derives from a prenol. It is a conjugate acid of a prenyl phosphate(2-).


The molecule <smiles>C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O</smiles> is a triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrimidines, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=C)C2[C@H]3C1[C@@]2(CCCC3(C)C)C</smiles> is a sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has a role as a metabolite. It is a bridged compound, a polycyclic olefin and a sesquiterpene.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as lysophosphatidylethanolamine zwitterion 14:0  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>COC1=C(C=C(C=C1)CCN)OC</smiles> is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as a plant metabolite and an allergen. It is a phenylethylamine, an aromatic ether and an alkaloid. It derives from a hydride of a 2-phenylethylamine.


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC(=O)[C@H](C3(C)C)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene.


The molecule <smiles>COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(=O)OC5=C(C=C(C(=C5O)OC)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)C(=O)O2)O</smiles> is a C-glycosyl compound isolated from the whole plants of Ardisia japonica. It is a dimeric lactone that exhibits inhibitory activity against HIV-1 RNAse H. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a C-glycosyl compound, a lactone, an aromatic ether and a gallate ester.


The molecule <smiles>C1CC2C(=O)CC1CC2=O</smiles> is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound.


The molecule <smiles>C=1(C2=C(C(=C(C1Cl)C)Cl)O[C@]3(C2=O)C(=CC(C=C3OC)=O)C(OC)=O)[O-]</smiles> <smiles>C=1(C2=C(C(=C(C1Cl)C)Cl)O[C@]3(C2=O)C(=CC(C=C3OC)=O)C(OC)=O)[O-]</smiles> is A phenolate anion that is the conjugate base of (+)-geodin, arising from the deprotonation of the hydroxy group. Major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@](COC(=O)CCCCCCCCCCCCC)([H])O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@](COC(=O)CCCCCCCCCCCCC)([H])O</smiles> is A lysophosphatidylcholine 14:0 in which the acyl group specified is myristoyl. The major species at pH 7.3. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 14:0  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>C=1(C(=C(C=C(C1)C(F)(F)F)[N+](=O)[O-])N(CCCC)CC)[N+]([O-])=O</smiles> <smiles>C=1(C(=C(C=C(C1)C(F)(F)F)[N+](=O)[O-])N(CCCC)CC)[N+]([O-])=O</smiles> is A tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has the role of herbicide . It has the role of agrochemical .  It is also related to or classified as organofluorine compound  . It is also related to or classified as C-nitro compound , substituted aniline , tertiary amino compound .


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CO)[NH+](CCO)CCO.[N+](=O)([O-])[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.


The molecule <smiles>NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl</smiles> <smiles>NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl</smiles> is A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has the role of diuretic . It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzothiadiazine .


The molecule <smiles>COC1=C(C=C2C[NH+]3CC[C@@]4([C@H]3CC(=O)C=C4)C2=C1)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aR,10bS)-noroxomaritidine. It is an enantiomer of a (4aS,10bR)-noroxomaritidine(1+).


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@H]2[C@@H](C(=O)N3[C@]2([C@H]1CC3)O)C(=O)[C@@H]4[C@@H]5[C@@H](C=C[C@@H]4C)CCCC5</smiles> <smiles>O=C1O[C@H]2[C@@H](C(=O)N3[C@]2([C@H]1CC3)O)C(=O)[C@@H]4[C@@H]5[C@@H](C=C[C@@H]4C)CCCC5</smiles> is UCS1025A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O</smiles> is an 11beta-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>[C@H]1(COC(=O)CCCCCCCCCCCCC)OP(OC1)(=O)[O-]</smiles> <smiles>[C@H]1(COC(=O)CCCCCCCCCCCCC)OP(OC1)(=O)[O-]</smiles> is 1-myristoyl-sn-glycero-2,3-cyclic-phosphate(1-). Its functional parent is tetradecanoate . Its functional parent is 1-myristoyl-sn-glycero-3-phosphocholine . Its functional parent is 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-acyl-sn-glycero-2,3-cyclic phosphate(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O</smiles> <smiles>C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as phthalic acid monoester , dicarboxylic acid .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-]</smiles> is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is a conjugate base of a N-succinyl-LL-2,6-diaminopimelic acid.


The molecule <smiles>CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan.


The molecule <smiles>C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-catechin and a gallic acid. It is an enantiomer of a (+)-catechin-3-O-gallate.


The molecule <smiles>OC[C@@H]1OC(=O)C[C@H]1O</smiles> <smiles>OC[C@@H]1OC(=O)C[C@H]1O</smiles> is an L-arabinono-1,4-lactone with the 2-hydroxy group replaced by hydrogen. It is also related to or classified as aldonolactone .


The molecule <smiles>O=C(NCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is N-linoleoylglycine. It is a conjugate acid of N-linoleoylglycine(1-) . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA.


The molecule <smiles>OC(=O)[C@H](NC(=O)C)CCC(=O)N</smiles> <smiles>OC(=O)[C@H](NC(=O)C)CCC(=O)N</smiles> is an N(2)-acetylglutamine that has D-configuration. It is a conjugate acid of N-acetyl-D-glutaminate .  It is also related to or classified as N(2)-acetylglutamine  . It is also related to or classified as N-acetyl-D-amino acid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)O)CO</smiles> is a lysobisphosphatidic acid with (R,R)-configuration in which both acyl groups are specified as oleoyl and are located at the 2 and 2'-positions. It derives from an oleic acid. It is a conjugate acid of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-). It is an enantiomer of a (S,S)-bis(2-oleoylglycero)-1-phosphate.


The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C</smiles> is a precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of a precorrin-7(6-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@@]12CCC[NH+]3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-minovincinine. It is an enantiomer of a (+)-minovincinine(1+).


The molecule <smiles>[O-]C(=O)[C@H](NC(=O)C)CCC(=O)N</smiles> <smiles>[O-]C(=O)[C@H](NC(=O)C)CCC(=O)N</smiles> is the conjugate base of N(2)-acetyl-D-glutamine; major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O</smiles> is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).


The molecule <smiles>C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O</smiles> is the (R)-enantiomer of homocitric acid. It is a conjugate acid of a (2R)-homocitrate(3-). It is an enantiomer of a (2S)-homocitric acid.


The molecule <smiles>[H][C@]12CCC(\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O</smiles> <smiles>[H][C@]12CCC(\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O</smiles> is norgestimate. It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of progestin . It is also related to or classified as ketoxime  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as steroid ester .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O</smiles> is N-acetyl-D-glucosamine 1,6-bisphosphate. Its functional parent is D-glucosamine . It is also related to or classified as N-acyl-D-glucosamine 1,6-bisphosphate .


The molecule <smiles>C=1(C2=C(C(=C(C1Cl)C)Cl)O[C@]3(C2=O)C(=CC(C=C3OC)=O)C(OC)=O)O</smiles> <smiles>C=1(C2=C(C(=C(C1Cl)C)Cl)O[C@]3(C2=O)C(=CC(C=C3OC)=O)C(OC)=O)O</smiles> is an oxaspiro compound that is 3H,4'H-spiro[[1]benzofuran-2,1'-cyclohexa[2,5]diene]-3,4'-dione substituted by methoxycarbonyl, hydroxy, chloro, methyl, methoxy and chloro groups at positions 2', 4, 5, 6, 6' and 7, respectively. It is a fungal metabolite isolated from Aspergillus terreus and Penicillium glabrum. It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is a conjugate acid of (+)-geodin(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as oxaspiro compound , 1-benzofurans .


The molecule <smiles>CC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is an N(2)-acetylglutamine that has L-configuration. It has the role of human metabolite . It is a conjugate acid of N-acetyl-L-glutaminate . It is also related to or classified as N(2)-acyl-L-glutamine  .  It is also related to or classified as N(2)-acetylglutamine  . It is also related to or classified as N-acetyl-L-amino acid .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin. It is a dihydropterin, a pterin phosphate and a member of neopterins. It derives from a D-monapterin. It is a conjugate acid of a 7,8-dihydromonapterin 3-triphosphate(4-).


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C</smiles> is a 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid and a bile acid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,6-dien-24-oate.


The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])NCC[C@@H](C(=O)[O-])[NH3+]</smiles> is the tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH. It is a conjugate base of a (S,S,S)-nicotianamine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O</smiles> is a disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has a role as a plant metabolite and a biological pigment. It is a disaccharide derivative, an olefinic compound, a tetrahydropyridine and a member of indoles. It derives from a betanidin.


The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)C)CCC(=O)N</smiles> <smiles>[O-]C(=O)[C@@H](NC(=O)C)CCC(=O)N</smiles> is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is also related to or classified as N(2)-acyl-L-glutaminate  .


The molecule <smiles>C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC2=CNC3=CC=CC=C32)CCC(=O)O</smiles> is a terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a terpenoid indole alkaloid, a sesquiterpenoid and a monocarboxylic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a D-glucopyranuronic acid. It is a tautomer of a heparosan D-glucuronic acid zwitterion.


The molecule <smiles>CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O</smiles> is the conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3. Its functional parent is L-phenylalaninate . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@]12([C@](CC[C@]([C@]3([C@@]1([C@@](CC3)(C(C)C)[H])[H])C)(O2)[H])(C)O)[H]</smiles> <smiles>[C@@]12([C@](CC[C@]([C@]3([C@@]1([C@@](CC3)(C(C)C)[H])[H])C)(O2)[H])(C)O)[H]</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol which is substituted by methyl groups at positions 2 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2R,5S,6S,7R,8R (as shown), or the enantiomer.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>C(C=O)P(=O)(O)O</smiles> is a phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has a role as a mouse metabolite. It derives from a phosphonic acid and an acetaldehyde. It is a conjugate acid of a phosphonoacetaldehyde(1-).


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](O)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](O)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is Unnamed naphterpin 1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O</smiles> is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-).


The molecule <smiles>CC(=O)N[C@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC(=O)N[C@H](Cc1ccccc1)C(O)=O</smiles> is N-acetyl-D-phenylalanine. It is a conjugate acid of N-acetyl-D-phenylalaninate .  It is also related to or classified as N-acetylphenylalanine  . It is also related to or classified as N-acyl-D-phenylalanine  . It is also related to or classified as N-acetyl-D-amino acid .


The molecule <smiles>Cc1cc(O)no1</smiles> <smiles>Cc1cc(O)no1</smiles> is A member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has the role of antifungal agrochemical . It is also related to or classified as isoxazoles  . It is also related to or classified as heteroaryl hydroxy compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear mannotriose in which three alpha-D-mannose residues are linked in sequence (1->2) and (1->3). It has a role as an epitope.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is an icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17. It has a role as a fungal metabolite. It is an icosatetraenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-8,11,14,17-icosatetraenoate.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O</smiles> is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It derives from a flavone.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O</smiles> is a pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a C21-steroid hormone, a steroid aldehyde, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a mineralocorticoid. It derives from a hydride of a pregnane.


The molecule <smiles>C/C(=C\\C(=O)OC)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C</smiles> is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate.


The molecule <smiles>O=C/1N[C@@](O)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@@](O)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Variecolorin O. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N[C@H](CCl)C(O)=O</smiles> <smiles>N[C@H](CCl)C(O)=O</smiles> is A 3-chloroalanine that has S configutation at the chiral centre. It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor .  It is also related to or classified as 3-chloroalanine  . It is also related to or classified as D-alanine derivative .


The molecule <smiles>C[C@@]1(C[C@]2([C@@H](O1)CC(=O)O2)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


The molecule <smiles>C([C@@H](CC1=CC=CC=C1)NC(=O)C)(=O)[O-]</smiles> <smiles>C([C@@H](CC1=CC=CC=C1)NC(=O)C)(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It is an inositol phosphoceramide and a phytosphingosine 1-phosphate. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).


The molecule <smiles>Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O</smiles> <smiles>Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O</smiles> is A dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is also related to or classified as organic heterobicyclic compound , bromobenzenes , organonitrogen heterocyclic compound , maleimides , secondary amide .


The molecule <smiles>C(C1=C(C=CC=C1)C(=O)OCCCC(=O)O)(=O)O</smiles> <smiles>C(C1=C(C=CC=C1)C(=O)OCCCC(=O)O)(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is 4-hydroxybutyric acid . It is also related to or classified as phthalic acid monoester , dicarboxylic acid .