anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of Arabidopsis thaliana metabolite . Its functional parent is 2-oxindole-3-acetic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as oxindoles , O-acyl carbohydrate .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(Tm(5)C)] and a poly[d(GA)].
The molecule [H]C(=O)C[C@H]([NH3+])C([O-])=O [H]C(=O)C[C@H]([NH3+])C([O-])=O is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O is A 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  .
The molecule CC1=CSC(=C1N([C@H](C)COC)C(=O)CCl)C is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.
The molecule C[C@@]1([H])[C@]([C@@](C[C@@]([H])(O1)O[C@]2(C[C@@](CC=3C2=C(C4=C(C(C=5C=CC=C(C5C4=O)OC)=O)C3O)O)(C(CO)=O)O)[H])([H])N)([H])O.Cl C[C@@]1([H])[C@]([C@@](C[C@@]([H])(O1)O[C@]2(C[C@@](CC=3C2=C(C4=C(C(C=5C=CC=C(C5C4=O)OC)=O)C3O)O)(C(CO)=O)O)[H])([H])N)([H])O.Cl is epirubicin hydrochloride. It has the role of antineoplastic agent . It is also related to or classified as anthracycline  .
The molecule [H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O [H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O is A member of the class of indoles that is 1H-indole substituted by [(2S,4S)-2-(4-carboxyphenyl)-4-ethoxypiperidin-1-yl]methyl, methoxy, and methyl groups at positions 4, 5, and 6, respectively. It is a potent inhibitor of complement factor B (IC50 = 10nM) with potential immunomodulatory activity. It has the role of complement factor B inhibitor . It has the role of immunomodulator .       It is also related to or classified as ether  . It is also related to or classified as benzoic acids , indoles , monocarboxylic acid , piperidines , diether , tertiary amino compound .
The molecule O/N=C\C1=C(O)C(=NC=C1CO)C O/N=C\C1=C(O)C(=NC=C1CO)C is 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime. It is also related to or classified as aldoxime  . It is also related to or classified as hydroxypyridine , methylpyridines .
The molecule CCCNC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3 CCCNC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3 is 1-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C(C)(C)O)C)C is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol, an acetate ester and a pentacyclic triterpenoid.
The molecule C(CCCCCC)/C=C/C([O-])=O C(CCCCCC)/C=C/C([O-])=O is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is also related to or classified as unsaturated fatty acid anion .
The molecule C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O is A 2-hydroxy fatty acid derived from linoleic acid. It has the role of Arabidopsis thaliana metabolite . It has the role of antineoplastic agent . It has the role of PPARalpha agonist . It has the role of PPARgamma agonist . Its functional parent is linoleic acid . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as HODE .
The molecule C1[C@@H]2[C@@]([C@@]3([C@@]([C@H]1O)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2 C1[C@@H]2[C@@]([C@@]3([C@@]([C@H]1O)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2 is 1beta,2alpha,4alpha,7beta,10beta,13alpha-hexahydroxy-5beta,20-epoxytax-11-en-9-one. Its functional parent is baccatin III . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxetanes , tetracyclic diterpenoid .
The molecule CC(O)CP(O)(O)=O CC(O)CP(O)(O)=O is A phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has the role of mouse metabolite . Its functional parent is phosphonic acid .  It is also related to or classified as secondary alcohol  . It is also related to or classified as phosphonic acids .
The molecule C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)OC(C)C)C=O)OC)O)O)C(=O)O1 is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.
The molecule [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O is A 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C is A brassinosteroid that is brassinolide in which the hydroxy group at position 2 has been replaced by a hydrogen atom. It has the role of plant growth stimulator . It has the role of plant hormone . It has the role of mammalian metabolite . It has the role of plant metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid , 23-hydroxy steroid .
The molecule C1C2(CN1C(=O)C3=CC=CC=N3)[C@@H]([C@H](N2CC4=CC=CC=C4)CO)C5=CC=CC=C5 C1C2(CN1C(=O)C3=CC=CC=N3)[C@@H]([C@H](N2CC4=CC=CC=C4)CO)C5=CC=CC=C5 is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyridinyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O1C([C@@H]2O[C@H]3[C@]4([C@]5(O)[C@@]([C@@]6(C=7NC=8C=CC=CC8C7C[C@H]6CC5)C)(C)CC3)[C@H]([C@H]2O[C@H]1C9OC9(C)C)O4)(C)C O1C([C@@H]2O[C@H]3[C@]4([C@]5(O)[C@@]([C@@]6(C=7NC=8C=CC=CC8C7C[C@H]6CC5)C)(C)CC3)[C@H]([C@H]2O[C@H]1C9OC9(C)C)O4)(C)C is Terpendole A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC is a aromatic amine, the hydrochloride salt of which is the histological dye 'Hoffman's violet' (used as a specific stain for animal chromosomes). It has a role as a histological dye and a fluorochrome. It is an imine, a secondary amino compound, an aromatic amine and an olefinic compound. It is a conjugate base of a Hoffman's violet(1+).
The molecule CC1C2=N[C@@](CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.
The molecule C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as desulfoglucosinolic acid  .
The molecule FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1 FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1 is aGI-5198 (IDH-C35) is a potent and selective mutant IDH1 R132H inhibitor. It is also related to or classified as organic molecular entity .
The molecule OCC(O)C(O)C(O)C=O OCC(O)C(O)C(O)C=O is 2,3,4,5-tetrahydroxypentanal. It is also related to or classified as pentose  .  It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as polyol .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)COS(O)(=O)=O)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)COS(O)(=O)=O)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is also related to or classified as N-acyl-hexosamine  . It is also related to or classified as acetamides , oligosaccharide sulfate , amino trisaccharide .
The molecule CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O.Cl is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+).
The molecule C([C@H](CS)N)(=O)N[C@H](C(=O)NCC(=O)O)CC(O)=O C([C@H](CS)N)(=O)N[C@H](C(=O)NCC(=O)O)CC(O)=O is A tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-aspartic acid . Its functional parent is L-cysteine . It is also related to or classified as tripeptide  .
The molecule C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)O is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-xylosyl-(1->2)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine hexasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C is Gibberellin A50. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as disaccharide phosphate , glycosylmannose .
The molecule C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C is A 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has the role of immunomodulator . It has the role of anti-inflammatory agent . It is also related to or classified as 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2)C(O)=O)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2)C(O)=O)CO is A monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite . Its functional parent is 2,5-dihydroxybenzoic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxybenzoic acid .
The molecule [H]C(CCCC)=CC(O)=O [H]C(CCCC)=CC(O)=O is A heptenoic acid with the double bond at position 2. It is also related to or classified as heptenoic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C is a cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a 7alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5beta-cholestane.
The molecule CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)F)[H])([H])C(=O)OC)[H] CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)F)[H])([H])C(=O)OC)[H] is WIN-35428. It has the role of dopamine uptake inhibitor . It is also related to or classified as organic molecular entity .
The molecule OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 is A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has the role of anxiolytic drug . It has the role of phenothiazine antipsychotic drug . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenothiazines , diazepine .
The molecule CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](C)C(=O)O CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](C)C(=O)O is N-({2-[(ethylsulfonyl)amino]ethyl}sulfonyl)-L-alanine. It is also related to or classified as sulfonamide  . It is also related to or classified as L-alanine derivative .
The molecule OCC(CCC([O-])=O)C([O-])=O OCC(CCC([O-])=O)C([O-])=O is dicarboxylate anion of 2-hydroxymethylglutaric acid. It is also related to or classified as dicarboxylic acid dianion  .
The molecule N[C@H](Cc1ccc([O])cc1)C(O)=O N[C@H](Cc1ccc([O])cc1)C(O)=O is D-tyrosinyl radical. Its functional parent is D-tyrosine . It is also related to or classified as tyrosinyl radical  .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-D-GalpNAc . Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .
The molecule C1=CC(=C(C=C1Cl)Cl)CO is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.
The molecule O1C2(O)C(C(OC(=O)C)CC1CC(O)CC(OC(CC3OC(O)(C(C=CC4OC(C2)C/C(/C4)=C/C(OC)=O)(C)C)C(OC(=O)/C=C/C=C/CCC)/C(/C3)=C/C(OC)=O)C(O)C)=O)(C)C O1C2(O)C(C(OC(=O)C)CC1CC(O)CC(OC(CC3OC(O)(C(C=CC4OC(C2)C/C(/C4)=C/C(OC)=O)(C)C)C(OC(=O)/C=C/C=C/CCC)/C(/C3)=C/C(OC)=O)C(O)C)=O)(C)C is Bryo 1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C(/C=C/CCCCC)(=O)[O-] C(/C=C/CCCCC)(=O)[O-] is A monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .
The molecule S(CCCCCCN=C=S)C S(CCCCCCN=C=S)C is A isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor . It has the role of Arabidopsis thaliana metabolite . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It is also related to or classified as isothiocyanate  . It is also related to or classified as methyl sulfide  .
The molecule OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3.  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .
The molecule O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]1CO)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]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-lactose . Its functional parent is alpha-L-fucose . It is also related to or classified as trisaccharide .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA.
The molecule NC(=O)C([O-])=O NC(=O)C([O-])=O is A monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCCCC O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCCCC is 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule O1C23C4C5(C(C2C(CC(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C O1C23C4C5(C(C2C(CC(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C is Gibberellin A76. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has the role of animal metabolite . It is a conjugate acid of N(omega)-phosphonato-L-arginine . It is also related to or classified as phosphoamino acid , phosphagen , non-proteinogenic L-alpha-amino acid , L-arginine derivative .
The molecule CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@H]4COP(=O)(O4)[O-])O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is a conjugate base of a riboflavin cyclic 4',5'-phosphate.
The molecule COc1c(O)ccc(CC=C)c1C COc1c(O)ccc(CC=C)c1C is A phenylpropanoid consisting of eugenol having a methyl substituent at the 3-position. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .