mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCOC(=O)C=C</smiles> is an acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. It derives from a butan-1-ol and an acrylic acid.
The molecule <smiles>CC(C)CCCO</smiles> is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.
The molecule <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1</smiles> is A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)C)C)C</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups.
The molecule <smiles>[C@H](CCC=C(C)C)(CC([O-])=O)C</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>C1C(OC(CC1)CCCCCCCCCCCCCCC)=O</smiles> is A delta-lactone obtained by intramolecular condensation of the 5-hydroxy and carboxy groups of 5-hydroxyicosanoic acid. A nonenzymatic oxidation product of arachidonic acid. It is also related to or classified as delta-lactone .
The molecule <smiles>COc1cc(CCC(O)=O)cc(OC)c1OC</smiles> is A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. Its functional parent is propionic acid. It is a conjugate acid of 3,4,5-trimethoxydihydrocinnamate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>NC(C(O)=O)c1cc(O)no1</smiles> is Ibotenic acid. It has the role of neurotoxin. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C(C2O)O)Cl)C(Cl)(Cl)Cl)Cl</smiles> is the cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions. It derives from a 2,3-dihydroxy-DDT.
The molecule <smiles>CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5</smiles> is a pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a pyridopyrimidine, an organofluorine compound, an organoiodine compound, a member of acetamides, a ring assembly, a member of cyclopropanes and an aromatic amine.
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)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)O)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a prostanoid. It derives from a prostaglandin E2. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCCC\C=C\C(O)=O</smiles> is A 2-heptenoic acid having the trans configuration. Its functional parent is (E)-hept-2-enal. It is a conjugate acid of (E)-hept-2-enoate. It is also related to or classified as 2-heptenoic acid .
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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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.