mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C(N)CCCCC/C=C\CCCCCCCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (7Z)-octadecenoic acid with ammonia. It is also related to or classified as primary fatty amide .
The molecule <smiles>COc1cc2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1O</smiles> is A cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as methoxybenzenes, organic molecular entity.
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)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-).
The molecule <smiles>COCCc1ccc(OCC(O)CNC(C)C)cc1</smiles> is A propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a  4-(2-methoxyethyl)phenoxy group at position 1. It has the role of geroprotector. It has the role of beta-adrenergic antagonist. 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 propanolamine .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, secondary amino compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,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]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O</smiles> is a pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has a role as a cholinergic drug, a cholinesterase reactivator, an antidote to organophosphate poisoning and an antidote to sarin poisoning.
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)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,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]urea. 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@@H]([C@H](O[C@@H]1O[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)OP(=O)(O)OCCN)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino pentasaccharide and an oligosaccharide phosphate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5S,6R,9R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc2CCC(=O)CCCCc3ccc(Oc1c2)c(OC)c3O</smiles> is A cyclic ketone isolated from the extract of the seed husks of walnuts  Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It is also related to or classified as phenols . It is also related to or classified as cyclic ketone, methoxybenzenes, aromatic ether.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC=C1)O</smiles> is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.
The molecule <smiles>[C@H]1(OC=2C=3O[C@H](C(C)(C)O)CC3C=C4C2OC(=O)C=C4)[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O</smiles> is A monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has the role of antibacterial agent. It has the role of antiplasmodial drug. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as psoralens, monosaccharide derivative.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC(=O)N)N</smiles> is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages.
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)NC(=O)C)O)O)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 12(S)-HPE(5,8,10)TrE(1-).
The molecule <smiles>Oc1cnc2c(O)cccc2c1</smiles> is A dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as dihydroxyquinoline, quinoline alkaloid, quinolines.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,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]benzamide. 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](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC</smiles> is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(=O)n(C)c2ccccc12</smiles> is Katimborine. It has the role of metabolite. It is also related to or classified as quinolines.
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-[[(3S,9S,10R)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H+].[H+].C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F</smiles> is an ammonium ion resulting from the addition of two protons to the free base of PF-670462. It is a conjugate acid of a PF-670462 free base.
The molecule <smiles>[H][C@]12CCN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@@]1(CCO2)[C@]35[H])C(=O)OC</smiles> is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, alkaloid ester, indole alkaloid, organic heterohexacyclic compound.
The molecule <smiles>C1=C(N(C(=C1)C=O)CCCCCC(=O)O)CO</smiles> is a pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is a carboxylic acid and a N-substituted pyrraline.
The molecule <smiles>CC1(C)Oc2ccc(CCC(O)=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2C=C1</smiles> is Omubioside. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>CC1=C(C(=C(C(=C1Cl)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl</smiles> is a member of the class of benzophenones that is sulochrin in which the hydrogens at positions 3 and 5 are substituted by chloro groups. It is isolated from several Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of phenols, a methyl ester, a member of benzophenones, a dichlorobenzene and an aromatic ether. It derives from a sulochrin. It is a conjugate acid of a dihydrogeodin(2-).
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> is 1-[(3S,9R,10R)-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]-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>CCCCCCCCCCCCCCCCCC(=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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[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 an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0).
The molecule <smiles>[H][C@]12N3CCC[C@@]1(CC)CC(C(=O)OC)=C1Nc4cc(OC)c(O)cc4[C@]21CC3</smiles> is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is jerantinine A. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, alkaloid ester, indole alkaloid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4R,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:2(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C</smiles> is (-)-Cereoaldomine. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cyanine dye.
The molecule <smiles>C[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O</smiles> is a member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a dipeptide, a member of imidazolidines, a secondary amino compound, a dicarboxylic acid and a N-acylurea. It derives from an imidapril.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(CCCCCCC(=O)O)O</smiles> is a hydroxyeicosatrienoic acid that consists of 9E,11Z,14Z-eicosatrienoic acid bearing an 8-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>[H][C@@]12O[C@]1([H])[C@@]1(CC)CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]33CCN(C2=O)[C@@]13[H]</smiles> is an  indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is jerantinine C. It is also related to or classified as lactam . It is also related to or classified as methyl ester . It is also related to or classified as epoxide . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, alkaloid ester, indole alkaloid, organic heterohexacyclic compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-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-propan-2-ylurea. 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[C@H]([C@@H](O1)OCCC(=O)CC(=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 bkos#9-CoA; major species at pH 7.3. It is a conjugate base of a bkos#9-CoA.
The molecule <smiles>C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C</smiles> is (-)-Trypethelone. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-cyclohexyl-3-[(3S,9R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-).
The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)c(O)cc14)=C(C[C@]2(CC)C=CC3=O)C(=O)OC</smiles> is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13.  Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is jerantinine A. It is also related to or classified as lactam . It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, alkaloid ester, indole alkaloid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)[O-])[O-]</smiles> is a cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of tetralinoleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a tetralinoleoyl cardiolipin.
The molecule <smiles>C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C</smiles> is (-)-Cereolactam. It has the role of metabolite. It is also related to or classified as naphthofuran.
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)S(=O)(=O)C</smiles> is N-[[(3S,9S,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]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]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>CC(C)=CCC\C(C)=C/C=O</smiles> is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as enal . It is also related to or classified as monoterpenoid.
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)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,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]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a ceramide phosphoethanolamine (38:2) in which the acyl and the sphingoid base specified is (15Z)-tetracosenoyl and tetradecasphing-4-enine respectively. It is a ceramide phosphoethanolamine (38:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>[H][C@]12CN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@](CC)([C@@]1([H])O2)[C@]35[H])C(=O)OC</smiles> is an indole alkaloid that is tabersonine substituted by a hydroxy group at potition 10, a methoxy group at position 11 and an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tabersonine. It is also related to or classified as methyl ester . It is also related to or classified as epoxide . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, alkaloid ester, indole alkaloid, organic heterohexacyclic compound.
The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](OS(O)(=O)=O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4C(O)=O)O)(O)(=O)=O</smiles> is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is also related to or classified as acetamides, oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O</smiles> is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has a role as a xenobiotic metabolite.
The molecule <smiles>C[C@@H]1NC(=O)\C(NC1=O)=C\c1c([nH]c2c3C=CC(C)(C)Oc3ccc12)C(C)(C)C=C</smiles> is Talathermophilins B. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4R,7R,8R)-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]acetamide. 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(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C</smiles> is (2S)-2-[[[5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]propanoic acid tert-butyl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as tert-butyl ester .
The molecule <smiles>CCCCC/C=C\\CC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (2-trans,6-cis)-dodeca-2,6-dienoic acid and a coenzyme A.