anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 40:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-).
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3] is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3. It is a conjugate base of a ferriheme a3.
The molecule C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O is a ketoaldonic acid and a hexonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 5-dehydro-D-gluconate. It is an enantiomer of a 5-dehydro-L-gluconic acid.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is N-[[(3R,9S,10R)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
The molecule C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5 C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5 is cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [NH3+]CCC\C=[NH+]\CCC[NH3+] [NH3+]CCC\C=[NH+]\CCC[NH3+] is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has the role of human metabolite . It is a conjugate acid of N-[(E)-4-aminobutylidene]propane-1,3-diamine . It is also related to or classified as ammonium ion derivative , iminium ion .
The molecule COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1 COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1 is A methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. Its functional parent is anthranilate . It is also related to or classified as methoxybenzoate , amidobenzoate .
The molecule C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)[O-] is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4 is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid.
The molecule CC(=O)SCCCO CC(=O)SCCCO is A thioester that is ethanethioic S-acid in which the thiol group is substituted by a (3-hydroxypropyl)sulfanediyl group. It has the role of plant metabolite . Its functional parent is ethanethioic S-acid . It is also related to or classified as primary alcohol  . It is also related to or classified as thioester  .
The molecule CCCCCCCCCCCCCCCCC is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.
The molecule CC(=O)NCCCCCN is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has a role as a human metabolite. It is a secondary carboxamide, a primary amino compound, a member of acetamides and a N-substituted cadaverine. It derives from a cadaverine. It is a conjugate base of a N-acetylcadaverine(1+).
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4 is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as acyl-CoA oxoanion .
The molecule COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5 COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5 is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)O)O)O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 21-hydroxyhenicosanoic acid. It is a conjugate acid of an oscr#38(1-).
The molecule CC1=C(C=CC(=C1)Cl)O is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It derives from an o-cresol.
The molecule 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]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O 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]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO is LSM-37471. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C=CC(=O)O is a alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has a role as a metabolite. It is a conjugate acid of an acrylate.
The molecule COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O is conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as bile acid anion .
The molecule CCC=C CCC=C is A butene with unsaturation at position 1. It is also related to or classified as butene  .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O is a steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estrone 3-O-(beta-D-glucuronide).
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of 20-oxoarachidonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-oxoarachidonic acid.
The molecule CCC1=C(C)\C(NC1=O)=C\C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)[C@H](C)\C\2=C/C)C(C)=C1CCC([O-])=O CCC1=C(C)\C(NC1=O)=C\C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)[C@H](C)\C\2=C/C)C(C)=C1CCC([O-])=O is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)NC(=O)C)CO)O)O is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO is LSM-37477. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CN(C(=O)NC1=O)C[C@@H](C(=O)[O-])[NH3+] is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine.
The molecule C([C@H](C)NC(N)=O)(=O)[O-] C([C@H](C)NC(N)=O)(=O)[O-] is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-alanine; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .
The molecule C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-] is a phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F is (6R,7S,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C is (6R,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid.
The molecule O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O is A D-galactopyranuronate that has beta configuration at the anomeric centre. It is also related to or classified as D-galactopyranuronate  .
The molecule C[C@@H](CC[C@@H](C(=O)O)N)[NH+]=C(N)N is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine.
The molecule COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC is A limonoid found in Azadirachta indica. It has the role of pesticide . 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 acetate ester  . It is also related to or classified as enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .
The molecule CC(C)CNC(=O)\C=C\C=C\CCc1ccc2OCOc2c1 CC(C)CNC(=O)\C=C\C=C\CCc1ccc2OCOc2c1 is (2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule C1CNCC2=C1C=CC(=C2Cl)Cl is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.
The molecule CSc1nc2ccccc2s1 CSc1nc2ccccc2s1 is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has the role of aryl hydrocarbon receptor agonist . It has the role of xenobiotic metabolite .  It is also related to or classified as methyl sulfide  . It is also related to or classified as benzothiazoles .
The molecule COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13 COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13 is A limonoid found in Azadirachta indica. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  . It is also related to or classified as ether  .  It is also related to or classified as acetate ester  . It is also related to or classified as limonoid .
The molecule CCCCCCC\C=C\C=C\C(=O)NCC(C)C CCCCCCC\C=C\C=C\C(=O)NCC(C)C is (2E,4E)-N-isobutyl-2,4-dodecadienamide. It has the role of metabolite . It is also related to or classified as fatty amide .
The molecule C=C[C@@H]1[C@@H]2C[C@@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C(=C(\\C(=O)O)/O)/C4=CC=CC=C4 is a 2-oxo monocarboxylic acid. It has a role as a metabolite. It derives from a pyruvic acid.
The molecule CC1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=CC=C3Cl CC1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=CC=C3Cl is (2-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC is A limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as limonoid .
The molecule O=C(\C=C\CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1 O=C(\C=C\CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1 is 1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-undecadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule C[C@H]([C@@H]([C@@H](CC=O)N(C)C)O)O is a trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is an amino monosaccharide and a trideoxyhexose derivative.
The molecule CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC is A limonoid found in Azadirachta indica. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as limonoid .
The molecule NC(=O)N1c2ccccc2CC(O)c2ccccc12 NC(=O)N1c2ccccc2CC(O)c2ccccc12 is A dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has the role of anticonvulsant . It has the role of sodium channel blocker . It has the role of drug allergen . Its functional parent is carbamazepine . It is also related to or classified as carboxamide  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .
The molecule CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and a monoterpenoid. It derives from an umbelliferone.
The molecule NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1 NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1 is A neopterin that has 1S,2R-configuration. It is also related to or classified as neopterin  .
The molecule CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O is A limonoid found in Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .
The molecule O=C(\C=C\C=C\CCCCCCc1ccc2OCOc2c1)N1CCCC1 O=C(\C=C\C=C\CCCCCCc1ccc2OCOc2c1)N1CCCC1 is 1-[(2E,4E)-11-(3,4-methylenedioxyphenyl)-2,4-undecadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C(=O)O)/C)/C is a retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent and a teratogenic agent.
The molecule CC1=C2C(=CC(=C1)[N+](=O)[O-])C(C(=O)N2)(N3CCOCC3)O CC1=C2C(=CC(=C1)[N+](=O)[O-])C(C(=O)N2)(N3CCOCC3)O is 3-hydroxy-7-methyl-3-(4-morpholinyl)-5-nitro-1H-indol-2-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .