mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O</smiles> is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate.
The molecule <smiles>C(CCCCCCCCCCO)CCCCCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a very long-chain fatty acid, an omega-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)OC(=O)C</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.
The molecule <smiles>CC(=C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(O)=O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of plant metabolite.  It is also related to or classified as triterpenoid . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. It has a role as a histological dye. It contains a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.
The molecule <smiles>C1=C(C=C(OC1O)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).
The molecule <smiles>CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C</smiles> is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from an isobutanol.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)[O-])O)O</smiles> is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a citramalyl-CoA.
The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-pentadecenoyl-CoA.
The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1</smiles> is A dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has the role of epitope. Its functional parent is glutaric acid. It is also related to or classified as dicarboxylic acid monoamide, piperidine N-oxide.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCSC[C@@H](C(=O)O)N)C</smiles> is a prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is a prenylcysteine, a L-cysteine thioether and a S-hydrocarbyl-L-cysteine. It is a tautomer of a S-prenyl-L-cysteine zwitterion.
The molecule <smiles>CC(=C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)[C@@]1(C)CCC(O)=O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of plant metabolite.  It is also related to or classified as triterpenoid . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 2 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has the role of plant metabolite. Its functional parent is strychnine. It is also related to or classified as aromatic ether, organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C=C)C)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O.CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O</smiles> is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline sulfate.
The molecule <smiles>CCCCCCCCCCCC(=O)N</smiles> is a fatty amide of lauric acid. It has a role as a metabolite. It derives from a dodecanoic acid.
The molecule <smiles>[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]</smiles> is desogestrel. 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 17beta-hydroxy steroid . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is A mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. Its functional parent is beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp. Its functional parent is beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp. It is also related to or classified as mannotetraose.
The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])[C@@H](C)O.[Na+]</smiles> is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required. It has a role as an antibacterial drug. It contains an ertapenem(1-).
The molecule <smiles>CCOC(=O)CC[C@@]1(C)[C@@H](CC=C(C)[C@@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(C)=C</smiles> is A triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has the role of metabolite. It has the role of antibacterial agent. It has the role of plant metabolite. Its functional parent is lansiolic acid. It is also related to or classified as ethyl ester . It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid .
The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])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)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-]</smiles> is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is a carbohydrate acid derivative anion, an organosulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a fondaparinux.
The molecule <smiles>CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Cl-]</smiles> is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)COC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is a member of uridines and a methyl ester.
The molecule <smiles>CC(=O)CC(=O)CC(=O)C(=O)[O-]</smiles> is a trioxo monocarboxylic acid anion. It derives from a heptanoate. It is a conjugate base of a 2,4,6-trioxoheptanoic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)CO</smiles> is A 1-O-(D-glucosyl)glycerol in which the D-glucosyl moiety has beta configuration at the anomeric centre. It is also related to or classified as glycosylglycerol.
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1</smiles> is dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as dihydrofolates.
The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)O</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate.
The molecule <smiles>CCOC(=O)CC[C@@]1(C)[C@@H](CCC(=C)[C@@H]1CC[C@H]1C(C)=CC[C@@H](C(C)=C)[C@]1(C)CCC(O)=O)C(C)=C</smiles> is A triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent. It has the role of plant metabolite. Its functional parent is lansic acid. It is also related to or classified as ethyl ester .  It is also related to or classified as triterpenoid . It is also related to or classified as dicarboxylic acid monoester.
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)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1CCC(=O)N2CCCCCNC(=O)CCC(=O)N3CCCCCNC(=O)CCC(=O)N(CCCCCN1)O[Fe](O2)O3</smiles> is an Fe(III)-complexed hydroxamate siderophore consisting of norcardamine (desferrioxamine E) complexed to iron(III). It has the role of bacterial metabolite. It is also related to or classified as Fe(III)-complexed hydroxamate siderophore.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)N)O)O)O</smiles> is a D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. It is a D-glucosaminide and a monosaccharide derivative. It derives from a (S)-malic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylsphinganine. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine.
The molecule <smiles>CCCCCCCCCCCCCCCCC[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-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a 3-hydroxyicosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyicosanoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-).
The molecule <smiles>C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of metabolite. It has the role of antibacterial agent. It has the role of plant metabolite.  It is also related to or classified as diol .  It is also related to or classified as triterpenoid . It is also related to or classified as hexahydronaphthalenes, cyclic terpene ketone.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCC/C=C/C(C)C</smiles> is Homocapsaicin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as 10-heptadecenoate .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide having (2S,3R)-2,3-dihydroxytetracosanoyl as the N-acyl group. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O</smiles> is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)OC(=O)C)OC(=O)C)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the sapogenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, an acetate ester and a primary alcohol. It derives from a hederagenin. It derives from a hydride of an oleanane.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound.
The molecule <smiles>COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](O)C(C)=C1CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C)C(C)=C</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as secondary alcohol .  It is also related to or classified as triterpenoid . It is also related to or classified as cyclic terpene ketone.
The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCC4)C(=O)C</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is A glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>CSCCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate.
The molecule <smiles>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has the role of anticoronaviral agent. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It is also related to or classified as organofluorine compound . It is also related to or classified as phenothiazines, N-alkylpiperazine.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-leucine. It is a dipeptide and an acetamide.
The molecule <smiles>Cc1ncc(CN)c(N)n1</smiles> is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is also related to or classified as aminopyrimidine.
The molecule <smiles>CC1=CC(=O)C[C@@]([C@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)CO</smiles> is an oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a (+)-abscisic acid.
The molecule <smiles>CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@H]1O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of metabolite. It has the role of antibacterial agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol .  It is also related to or classified as triterpenoid . It is also related to or classified as octahydronaphthalenes, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyicosanoyl. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is 3-hydroxyicosanoic acid. It is a conjugate acid of 3-hydroxyicosanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence. It is also related to or classified as polypeptide .
The molecule <smiles>CC1=[NH+]CC[C@H](N1)C(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is a tautomer of an ectoine.
The molecule <smiles>O(C1=C(O)C=CC=C1O)C</smiles> is 2-Methoxyresorcinol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N</smiles> is a dicarboxylic acid. It has a role as a mutagen and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It derives from a folic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C(O)=O</smiles> is biochanin A 7-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.