anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has alpha-configuration at its anomeric centre. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc  .
The molecule [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O is Casearupestrin D, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .
The molecule CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O is A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei). It has the role of antiamoebic agent . It has the role of geroprotector . It has the role of antitubercular agent . It has the role of antineoplastic agent . It has the role of leprostatic drug . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of protein synthesis inhibitor . It has the role of angiogenesis inhibitor . It has the role of DNA synthesis inhibitor . It has the role of neuroprotective agent . It has the role of Escherichia coli metabolite . It has the role of pregnane X receptor agonist .  It is also related to or classified as hydrazone  . It is also related to or classified as rifamycins , N-iminopiperazine , N-methylpiperazine , cyclic ketal , semisynthetic derivative .
The molecule CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has the role of epitope . It has the role of mammalian metabolite . It is a conjugate acid of N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose(1-) . It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose  .
The molecule CCOC(=O)CCC(=O)OCCC(C)C is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.
The molecule OCc1c[nH]c(=O)[nH]c1=O OCc1c[nH]c(=O)[nH]c1=O is A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has the role of human metabolite . Its functional parent is uracil . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrimidone .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O is an amino trisaccharide comprising an N-acetyl beta-D-glucosaminyl residue flanked by two beta-D-galactopyranose residues (one at the reducing end). It is also related to or classified as amino trisaccharide .
The molecule [H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C [H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C is Casearupestrin C, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .
The molecule 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)C4=CC=CC=C4 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)C4=CC=CC=C4 is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has a role as a dye and an allergen. It is a monoazo compound and a member of azobenzenes. It derives from an azobenzene.
The molecule [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O is A disaccharide consisting of a D-glucosyl residue in alpha-(1->4)-linkage with L-glycero-alpha-D-manno-heptose. It is also related to or classified as disaccharide  .
The molecule [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O is Casearupestrin B, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .
The molecule C=1N=C(C=2N=CNC2N1)NCO C=1N=C(C=2N=CNC2N1)NCO is A 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has the role of human metabolite . Its functional parent is adenine . It is also related to or classified as 6-alkylaminopurine  .  It is also related to or classified as hemiaminal  . It is also related to or classified as nucleobase analogue .
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and an alpha-linolenic acid.
The molecule C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(NCC1)=O)=O)(OCC2=CC=CC=C2)=O C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(NCC1)=O)=O)(OCC2=CC=CC=C2)=O is Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .
The molecule [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O is Casearupestrin A, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .
The molecule C([C@H](NC(OCC=1C=CC=CC1)=O)C(NC(C(=O)CF)CCC(N(C)C)=O)=O)(C)CC C([C@H](NC(OCC=1C=CC=CC1)=O)C(NC(C(=O)CF)CCC(N(C)C)=O)=O)(C)CC is Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as peptide  .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COCCCCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COCCCCCCCCCCCCCCCC is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. Its functional parent is hexadecan-1-ol . Its functional parent is 5-hydroxypentanoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .
The molecule C[C@H](CCC(=O)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
The molecule [H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O [H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O is A mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is also related to or classified as mannarate(2-)  .
The molecule [H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C [H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. Its functional parent is vomilenine .  It is also related to or classified as hemiaminal  . It is also related to or classified as indole alkaloid .
The molecule CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer). It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule [H]C(=O)CCCC(O)=O [H]C(=O)CCCC(O)=O is an oxopentanoic acid with the oxo group in the 5-position. It is a conjugate acid of 5-oxopentanoate . It is also related to or classified as oxopentanoic acid , aldehydic acid , omega-oxo fatty acid .
The molecule CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid.
The molecule C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O is A pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C([O-])=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C(=C/N(O)N1CCN(C)CC1)C2=O CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C([O-])=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C(=C/N(O)N1CCN(C)CC1)C2=O is an organic anion that is the conjugate base of 2'-hydroxyrifampicin resulting from the deprotonation of the 6-hydroxy group; Major species at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite . It is also related to or classified as organic anion .
The molecule C(CCCCCCCCCCCCCCC)O C(CCCCCCCCCCCCCCC)O is A long-chain primary fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as hexadecanol .
The molecule C1=CC(=C(C(=C1)F)F)CO is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols.
The molecule C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has the role of plant metabolite . Its functional parent is asiatic acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .
The molecule C=1C=C(COC(=O)N[C@H](C(N[C@H](C(N[C@H](C=O)C[C@@H]2CCNC2=O)=O)CC3CCCCC3)=O)C(OC(C)(C)C)C)C=CC1 C=1C=C(COC(=O)N[C@H](C(N[C@H](C(N[C@H](C=O)C[C@@H]2CCNC2=O)=O)CC3CCCCC3)=O)C(OC(C)(C)C)C)C=CC1 is Benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)COCCCCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)COCCCCCCCCCCCCCCCC is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. Its functional parent is hexadecan-1-ol . Its functional parent is 5-oxopentanoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .
The molecule CCCCCCCCCCCCCC\C=C\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC CCCCCCCCCCCCCC\C=C\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine that is the 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl derivative of sn-glycero-3-phosphoethanolamine. Its functional parent is glycerol . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .
The molecule C1=CC(C(C(C1O)O)O)O is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is N-[(3S,9R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1C=2C(C(=O)C=3C1=C(O)C(=CC3)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C)=C[C@@H](CC(=O)OC)OC2C O=C1C=2C(C(=O)C=3C1=C(O)C(=CC3)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C)=C[C@@H](CC(=O)OC)OC2C is Strepoxepinmycin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O is A pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , cyclic terpene ketone .
The molecule Oc1ccc2sc3ccccc3c2c1O Oc1ccc2sc3ccccc3c2c1O is dibenzothiophene substituted at positions 1 and 2 by hydroxy groups. It is also related to or classified as dibenzothiophenes .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC is 1-O-(1Z-hexadecenyl)-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine. Its functional parent is 5-hydroxypentanoate . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as organic molecular entity .
The molecule CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2[O-])OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)[O-])C(=O)C=C(O5)C)OC is a phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an aurasperone A.
The molecule [O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC [O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC is exciton. It has the role of fluorochrome . It is also related to or classified as organic perchlorate salt .
The molecule C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O is A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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 CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC is A  1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  .
The molecule CCCCCC(/C=C/C=C\\C/C=C\\CCCCC(=O)O)O is a hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has a role as a metabolite.
The molecule CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C is A pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .
The molecule [O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H]5NC(=O)CC5)=O)=O)=O)=O)=O)=O)=O)=O [O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H]5NC(=O)CC5)=O)=O)=O)=O)=O)=O)=O)=O is [Pyr1]apelin-12(2+). It has the role of human metabolite . It is also related to or classified as peptide cation .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC is 1-O-(1Z-hexadecenyl)-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine. Its functional parent is 5-oxopentanoate . Its functional parent is 1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as organic molecular entity .
The molecule Oc1c(Cl)cc(Cl)c2cccnc12 Oc1c(Cl)cc(Cl)c2cccnc12 is A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has the role of antibacterial agent . It has the role of antiseborrheic . It has the role of antifungal drug . Its functional parent is quinolin-8-ol . It is also related to or classified as organochlorine compound  . It is also related to or classified as monohydroxyquinoline .
The molecule COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.
The molecule OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O is A disaccharide consisting of two L-glycero-alpha-D-manno-heptose residues joined by a(1->3)-linkage. It is also related to or classified as disaccharide  .
The molecule Oc1cc(O)c2c(O)cc(O)cc2c1 Oc1cc(O)c2c(O)cc(O)cc2c1 is A naphthalenetetrol that is naphthalene substituted by hydroxy groups at positions 1, 3, 6 and 8. It is also related to or classified as naphthalenetetrol .