mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent, an antimalarial, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.
The molecule <smiles>O(C1=CC(O)=C(C=C1)/C=C/CO)C</smiles> is 2-(3-hydroxyprop-1-en-1-yl)-5-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid, a tertiary alcohol, an organic heteropentacyclic compound and a methyl ester. It derives from a tabersonine. It is a conjugate base of a 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.
The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> is Ganschisandrin. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O</smiles> is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.
The molecule <smiles>C12=C(N(C=C(C(O)=O)C1=O)CCF)C(=C(N3CCN(CC3)C)C(F)=C2)F</smiles> is A fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor.   It is also related to or classified as difluorobenzene . It is also related to or classified as monocarboxylic acid, quinolines, N-alkylpiperazine, fluoroquinolone antibiotic.
The molecule <smiles>OP1(=O)OP(O)(=O)OP(O)(=O)O1</smiles> is the cyclic anhydride of triphosphoric acid. It is a conjugate acid of cyclotriphosphate(3-). It is also related to or classified as phosphorus oxoacid, inorganic heterocyclic compound, cyclic phosphorus acid anhydride.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino tetrasaccharide comprising of alpha-Neu5Ac-(2->3)-beta-D-gal-(1->4)-D-glc in which the D-glc residue is substituted by an alpha-L-Fuc group at position 3. It is found in human milk. It has the role of human metabolite. It is also related to or classified as neuraminic acids, amino tetrasaccharide.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-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>C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.
The molecule <smiles>COc1cc(C[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O</smiles> is Ligraminol E. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has the role of androgen. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 17beta-hydroxyandrostan-3-one . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is a peptide anion that is the conjugate base of pyroglutamylglutamine, 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 pyroglutamylglutamine.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO</smiles> is A 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is corticosterone. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo steroid . It is also related to or classified as 21-hydroxy steroid, 18-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4S,7S,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. 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-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>COc1ccc(C[C@@H](CO)Oc2ccc(CCCO)cc2OC)cc1OC</smiles> is Ligraminol D. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@@H]3C[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino sugar, amino trisaccharide.
The molecule <smiles>C(COCCOCCN=[N+]=[N-])C(C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN)C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN</smiles> is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1</smiles> is A steroid saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3. It is also related to or classified as digitoxoside, cardenolide glycoside, steroid ester, steroid saponin, monosaccharide derivative.
The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (9Z,12Z)-hexadecadienoic acid. It is a conjugate acid of a (9Z,12Z)-hexadecadienoyl-CoA(4-).
The molecule <smiles>COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@@H](C)Oc1ccc(cc1OC)\C=C/C</smiles> is Ligraminol C. It has the role of metabolite. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is (4R,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSc1ncnc2[nH]cnc12</smiles> is A thiopurine that is 9H-purine substituted by a methylsulfanyl group at position 6. It is also related to or classified as thiopurine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O</smiles> is a macrolide antibiotic useful for the treatment of bacterial infections. It has a role as an antibacterial drug, an environmental contaminant and a xenobiotic.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)c1cc(OC)c(O)c(OC)c1</smiles> is Ligraminol B. It has the role of metabolite. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC1=C2C(C[C@@H](CC(O)=O)O1)=Cc1cccc(O)c1C2=O</smiles> is A member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively.  It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, cyclic ketone, aromatic ketone, naphthopyran.
The molecule <smiles>CCCCC/C=C\\CCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-4-decenoic acid.
The molecule <smiles>CCCCC(O)=O</smiles> is A straight-chain saturated fatty acid containing five carbon atoms. It has the role of plant metabolite. It is a conjugate acid of valerate. It is also related to or classified as short-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has the role of xenobiotic. It has the role of allergen. It has the role of bacterial metabolite. It has the role of environmental contaminant. Its functional parent is tylactone. It is also related to or classified as aldehyde .   It is also related to or classified as enone . It is also related to or classified as leucomycin, macrolide antibiotic, disaccharide derivative, monosaccharide derivative.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O</smiles> is a methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a gout suppressant, a xenobiotic, an environmental contaminant and a drug allergen. It is a monocarboxylic acid and a methoxynaphthalene. It is a conjugate acid of a naproxen(1-).
The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> is Ligraminol A. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-16-hydroxyretinoic acid.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N)C)C)=O)C8(OC8C)C</smiles> is Altromycin G. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@H](C)[C@H](C(C4C3O)=O)C)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin M. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O</smiles> is A steroid ester that is the 3-acetyl derivative of gitoxigenin. Its functional parent is gitoxigenin. It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 14beta-hydroxy steroid, steroid ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl and docosanoyl respectively. It is a phosphatidylcholine O-40:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)\C=C(/C)CC)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> is Athrolide E. It has the role of metabolite. It is also related to or classified as carbonyl compound.
The molecule <smiles>Oc1ccc(cc1)C([O-])=O</smiles> is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. Its functional parent is benzoate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-).
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O</smiles> is A glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (2E,4E)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)C(\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> is Athrolide D, (rel)-. It has the role of metabolite. It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H](CC[C@@]7(C6=CC[C@H]5C4(C)C)C)[C@@H]8C[C@H](O[C@H]8OC)C=C(C)C)C)C)CO)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trisaccharide derivative, a member of oxolanes, a triterpenoid saponin and a tirucallane triterpenoid.
The molecule <smiles>CCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has the role of Mycoplasma genitalium metabolite. It has the role of human urinary metabolite. It is a conjugate acid of butyrate. It is also related to or classified as fatty acid 4:0 . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17-HETE.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(C)O)[C@H](OC(=O)C(\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> is Athrolide C, (rel)-. It has the role of metabolite. It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CCCCC/C=C\\CC1C(O1)CCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a 9(10)-EpOME.
The molecule <smiles>O=C1[C@H](O)CCC([C@H]2[C@H]1[C@@H](O)C(=O)[C@@]34C(=O)N[C@H]([C@@H]3[C@H](C)C(=C[C@H]24)C)CC(C)C)=C</smiles> is Flavichalasine A. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=[OH+])O)NC(=O)[C@H]2COC(=N2)C3=CC=CC=C3O)O.[Fe]</smiles> is an iron coordination entity, being a complex of mycobactin T with iron(III). It derives from a desferrimycobactin T.
The molecule <smiles>[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H](O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C</smiles> is Athrolide B. It has the role of metabolite. It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of L-alanyl, L-asparagyl, L-aspartyl, and L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-aspartic acid and a L-proline.
The molecule <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2R,3S,4S,5R,6S-isomer). It has the role of plant metabolite. It is also related to or classified as methyl myo-inositols.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.