anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has the role of antineoplastic agent . It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as enol ether  . It is also related to or classified as enone  .
The molecule CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C is a pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a central nervous system drug, an antineoplastic agent, a fungal metabolite and a plant metabolite. It is a cinnamate ester and a pentacyclic triterpenoid. It derives from a cycloartenol and a ferulic acid.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule CC(C)=CCCC(=C)C1CCC=C(CCC=C(C)C)C1 CC(C)=CCCC(=C)C1CCC=C(CCC=C(C)C)C1 is A cycloalkene that is cyclohexene substituted by 2-methylpent-2-en-5-yl and 6-methylhepta-1,5-dien-2-yl groups at positions 1 and 5, respectively. It is a diterpene isolated from several plant species. It has the role of volatile oil component . It is also related to or classified as cycloalkene  . It is also related to or classified as diterpene  .
The molecule [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of psicosyllysine . It is also related to or classified as amino-acid cation .
The molecule COc1cc(OC)c(C#CC(C)=C)c(C)c1OC COc1cc(OC)c(C#CC(C)=C)c(C)c1OC is A methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as methoxybenzenes .
The molecule CC(=O)N[C@@H]([C@H]1OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)[C@H]([C@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 40 lipopolysaccharide (LPS) core region.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=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 is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. It derives from an oscr#36. It is a conjugate acid of an oscr#36-CoA(4-).
The molecule COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CCCC5 COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CCCC5 is (8R,9S,10S)-9-[4-(1-cyclopentenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC\C(c1ccc(OP(O)(O)=O)cc1)=C(\CC)c1ccc(OP(O)(O)=O)cc1 CC\C(c1ccc(OP(O)(O)=O)cc1)=C(\CC)c1ccc(OP(O)(O)=O)cc1 is diethylstilbestrol diphosphate. Its functional parent is diethylstilbestrol . It is also related to or classified as aryl phosphate .
The molecule O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O is A Delta(4)-beta-D-Glcp-(1->3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has beta- configuration. Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc . It is also related to or classified as Delta(4)-beta-D-GlcpA2S-(1->3)-D-GalpNAc6S  .
The molecule C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCC[NH3+])C(=C1)Cl is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.
The molecule C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O is A peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule [H]C(=O)Nc1cccc(C(=O)NC2C(C)OC(=O)C(CCCC)C(OC(=O)Cc3ccccc3)C(C)OC2=O)c1O [H]C(=O)Nc1cccc(C(=O)NC2C(C)OC(=O)C(CCCC)C(OC(=O)Cc3ccccc3)C(C)OC2=O)c1O is A benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has the role of metabolite . It has the role of nematicide . It has the role of antimicrobial agent . Its functional parent is phenylacetic acid .    It is also related to or classified as phenols  . It is also related to or classified as macrodiolide , benzamides , formamides .
The molecule CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)O)O is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound.
The molecule C=CC(CCC(=O)O)N is a gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase It has a role as an anticonvulsant and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor.
The molecule C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C)O C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C)O is A dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  .
The molecule OC(Cc1ccc(O)cc1)C([O-])=O OC(Cc1ccc(O)cc1)C([O-])=O is A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. It has the role of human metabolite . Its functional parent is lactate . It is also related to or classified as 2-hydroxy carboxylate  . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1 COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1 is A pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as piperazines , pyrimidines .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.
The molecule CSCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O is a ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has a role as a bacterial metabolite. It is a ketopentose phosphate, a thiosugar and a methyl sulfide. It derives from a D-ribulose. It is a conjugate acid of a 1-(methylthio)ribulose 5-phosphate(2-).
The molecule [H][C@@]1(CC[C@@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)[C@]2([H])Oc3c(NC(=O)C(C)C(=O)C(=C/C)\C=C2/C)cc(O)cc13 [H][C@@]1(CC[C@@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)[C@]2([H])Oc3c(NC(=O)C(C)C(=O)C(=C/C)\C=C2/C)cc(O)cc13 is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as glycoside  . It is also related to or classified as lactam  . It is also related to or classified as phenols  . It is also related to or classified as macrocycle  . It is also related to or classified as monosaccharide derivative .
The molecule O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A beta-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-Galp in which the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-Galp  .
The molecule C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4 C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4 is 1-[(2S,3S,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule ClCCBr ClCCBr is A haloalkane that is bromoethane substituted by chlorine at position 2. It has the role of mutagen .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as haloalkane .
The molecule CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O is (R)-4'-phosphopantothenate(2-). Its functional parent is (R)-pantothenic acid . It is a conjugate acid of (R)-4'-phosphonatopantothenate(3-) . It is also related to or classified as amidoalkyl phosphate .
The molecule O=C/1N[C@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO O=C/1N[C@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO is Rubrumline K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CN(C[C@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C CN(C[C@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .
The molecule OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O is A cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechols  . It is also related to or classified as cinnamate ester , monosaccharide derivative .
The molecule Oc1ccc(CC(=C)C(=C)Cc2ccc(O)cc2)cc1 Oc1ccc(CC(=C)C(=C)Cc2ccc(O)cc2)cc1 is A lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as lignan  . It is also related to or classified as phenols  .
The molecule CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@H](C)[C@@H](C(=O)O)N)O)O)O is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN.
The molecule CC1=C2C=CC3=CC=CC=C3C2=CC=C1 is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has a role as a mutagen.
The molecule [H]C(=O)C(C)(C)[C@@H](O)C(O)=O [H]C(=O)C(C)(C)[C@@H](O)C(O)=O is the 4-dehydro derivative of (R)-pantoic acid. Its functional parent is (R)-pantoic acid . It is a conjugate acid of (R)-4-dehydropantoate . It is also related to or classified as aldehyde  . It is also related to or classified as 2-hydroxy monocarboxylic acid .
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)CC4=CC=C(C=C4)C(F)(F)F 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)CC4=CC=C(C=C4)C(F)(F)F is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]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 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .
The molecule Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl is A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as quinazolines , morpholines , monochlorobenzenes .
The molecule Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1 Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1 is A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as lignan  . It is also related to or classified as resorcinols , benzodioxoles .
The molecule CC1=C(C(=CC=C1)C)OCC(C)[NH3+].[Cl-] is a hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a mexiletine.
The molecule C1=CC2=C(C=C1O)NC=N2 is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole.
The molecule CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O is A pantothenic acid having R-configuration. It has the role of geroprotector . It has the role of antidote to curare poisoning . It has the role of human blood serum metabolite . It is a conjugate acid of (R)-pantothenate .  It is also related to or classified as pantothenic acid  . It is also related to or classified as vitamin B5 .
The molecule CC1=CC(=CC(=C1)O)C is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.
The molecule CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .
The molecule C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O is A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as quinolines .
The molecule Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12 Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12 is an alkaloid that is beta-carboline substituted at position C-1 by a 2-aminopyrimidin-4-yl moiety. An antiparasitic agent found in Annona montana and Annona foteida. It has the role of metabolite . It has the role of antiparasitic agent . Its functional parent is beta-carboline . Its functional parent is pyrimidin-2-amine . It is also related to or classified as alkaloid  . It is also related to or classified as aminopyrimidine , beta-carbolines .
The molecule C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=N/N5CC[NH+](CC5)C)/C is a zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin. It is a tautomer of a rifampicin.
The molecule CC(C(=O)O[C@@H](CO)COP(=O)([O-])[O-])[NH3+] is the conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a member of alanyl poly(glycerol phosphate)s.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O is an alpha-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. The disaccharide unit of xyloglucan in plant cell-walls. It has the role of plant metabolite . Its functional parent is beta-D-glucose . Its functional parent is alpha-D-xylose . It is also related to or classified as alpha-D-Xylp-(1->6)-D-Glcp  .
The molecule 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@@H](O[C@@H]3CO)O 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@@H](O[C@@H]3CO)O is A trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. Its functional parent is alpha-D-galactose . Its functional parent is beta-cellobiose . It is also related to or classified as trisaccharide .
The molecule CN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3 CN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3 is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
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 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 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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .
The molecule C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O is A peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule [H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO [H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO is A labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has the role of metabolite . It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of anti-HIV agent . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .
The molecule CC(C)(COP(=O)(O)[O-])[C@H](C(=O)NCCC(=O)[O-])O is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(1-). It is a conjugate acid of a (R)-4'-phosphonatopantothenate(3-).