anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-tetracosanoylglycine.
The molecule [H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O [H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O is A cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .
The molecule [H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O [H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O is UDP-4-deoxy-4-formamido-beta-L-arabinopyranose. It has the role of Escherichia coli metabolite . Its functional parent is UDP-4-amino-4-deoxy-beta-L-arabinopyranose . It is a conjugate acid of UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-) . It is also related to or classified as UDP-amino sugar .
The molecule C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[K+] is the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion.
The molecule CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has the role of human metabolite . Its functional parent is prostaglandin F2alpha . It is a conjugate acid of 11-epi-prostaglandin F2alpha(1-) . It is also related to or classified as prostaglandins F  .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)O)N)O)N is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-aspartic acid derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule CCC(C)(O)C(O)=O CCC(C)(O)C(O)=O is A branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has the role of metabolite . Its functional parent is 2-methylbutyric acid . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as branched-chain fatty acid .
The molecule C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-).
The molecule [H]C1(O)OC1(CC(O)C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 [H]C1(O)OC1(CC(O)C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 is A norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as secondary alpha-hydroxy ketone  . 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 catechols  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as norlignan , aromatic ketone .
The molecule CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.
The molecule C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.
The molecule C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54 is a piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. It has a role as a psychotropic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It is a member of piperazines, an organochlorine compound, a member of indolones and a 1,2-benzisothiazole.
The molecule CCC(CCCCCC(O)=O)C(O)=O CCC(CCCCCC(O)=O)C(O)=O is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has the role of metabolite . Its functional parent is suberic acid . It is also related to or classified as alpha,omega-dicarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5 C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5 is cyclopropyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(N)=O)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23 [H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(N)=O)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23 is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has the role of anti-HIV-1 agent . It has the role of anti-HSV-1 agent . It has the role of marine metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , spiro compound , organic heteropentacyclic compound , primary amino compound .
The molecule CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation.
The molecule O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O is UDP-beta-L-threo-pentopyranos-4-ulose. It has the role of Escherichia coli metabolite . It is a conjugate acid of UDP-beta-L-threo-pentopyranos-4-ulose(2-) . It is also related to or classified as UDP-sugar  .
The molecule S(OC1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(OC)C=C3)(O)(=O)=O S(OC1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(OC)C=C3)(O)(=O)=O is Tamarixetin 3-O-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule OC(NC(=O)c1ccccc1)C(O)=O OC(NC(=O)c1ccccc1)C(O)=O is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has the role of human urinary metabolite . Its functional parent is N-benzoylglycine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-acyl hemiaminal  . It is also related to or classified as N-acyl-amino acid .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribose.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups.
The molecule [H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23 [H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23 is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has the role of antimalarial . It has the role of anti-HIV-1 agent . It has the role of anti-HSV-1 agent . It has the role of marine metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carboxylic ester  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as guanidines , spiro compound , organic heteropentacyclic compound , primary amino compound .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O is a disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside It is a glycoside and a glycosylgalactose. It derives from an alpha-L-fucose and an alpha-L-galactose.
The molecule O=C1N2[C@H](C(=O)N[C@H]1CCNC)CCC2 O=C1N2[C@H](C(=O)N[C@H]1CCNC)CCC2 is Bacillusamide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.
The molecule [O-]S(=O)(=S)[O-].[Na+].[Na+] is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively.  beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc with beta configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule CCCCCCCCCCCCCCC(C(=O)O)Br CCCCCCCCCCCCCCC(C(=O)O)Br is A bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has the role of fatty acid oxidation inhibitor . Its functional parent is hexadecanoic acid . It is also related to or classified as 2-bromocarboxylic acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , bromo fatty acid .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)[NH3+])O is an optically active form of tyrosinium having L-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a L-tyrosine and a L-tyrosine zwitterion. It is an enantiomer of a D-tyrosinium.
The molecule COCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3)C4=CC=CC=C4)CO COCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3)C4=CC=CC=C4)CO is 1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C=1C=C(/C=C/C(NCCC2=CC=C(C=C2)O)=O)C=CC1O C=1C=C(/C=C/C(NCCC2=CC=C(C=C2)O)=O)C=CC1O is trans-N-p-coumaroyl tyramine. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .
The molecule Br[C@@H]1C([C@@H](C(=C)CC1)C[C@@]23OC([C@H](Cl)C[C@]2(Cl)C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C Br[C@@H]1C([C@@H](C(=C)CC1)C[C@@]23OC([C@H](Cl)C[C@]2(Cl)C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C is Napyradiomycin B3. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC is the (S)-enantiomer of laudanine(1+). It is a conjugate acid of a (S)-laudanine. It is an enantiomer of a (R)-laudanine(1+).
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O is an amino hexasaccharide consisting of N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with (1->3)-, (1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .
The molecule C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite.
The molecule C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)N)O)N)O)N)NC(=O)N2 is a trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a trisaccharide derivative and a member of biotins.
The molecule O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O is A cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside. It is a phenolic glycoside derivative obtained from the aerial parts of Globularia alypum and exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-4-coumaric 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 polyphenol , cinnamate ester .
The molecule CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O is a polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has a role as a human blood serum metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule CC(=O)N/C=C(/CC(=O)[O-])\\C(=O)[O-] is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is a conjugate base of a 2-(acetamidomethylidene)succinic acid.
The molecule CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-serine. It is an acetamide and a dipeptide.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O is A linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has the role of epitope . It is also related to or classified as amino tetrasaccharide .
The molecule CCCCC/C=C\\C[C@H]([C@@H](C(/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3.
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has a role as an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor, a bacterial metabolite, an antibiotic insecticide and an animal metabolite. It is an amino cyclitol and a secondary amino compound. It derives from a validamine. It is a conjugate base of a validoxylamine A(1+).
The molecule [H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](OC(=O)\C=C\c1ccc(O)cc1)C2(C)C [H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](OC(=O)\C=C\c1ccc(O)cc1)C2(C)C is A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is trans-4-coumaric acid . Its functional parent is D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , cinnamate ester .
The molecule C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])OCC2=COC(=C2)C[NH3+] is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3.
The molecule CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3 CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3 is N-[[(2S,3R,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O is A pentapeptide in which L-homocysteine is connected to tetralysine via a peptide bond to the epsilon-nitrogen of the N-terminal lysine residue. It is also related to or classified as pentapeptide .
The molecule C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)[O-])C(=O)[O-] is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of phenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1,6-dicarboxylic acid.
The molecule Cc1ncccc1C(N)=O Cc1ncccc1C(N)=O is A pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has the role of metabolite . Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is also related to or classified as sphingomyelin 32:1  . It is also related to or classified as N-acylhexadecasphingosine-1-phosphocholine  .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO is A deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as deoxycortisol , glucocorticoid .
The molecule CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)\C=C\c6ccc(O)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)\C=C\c6ccc(O)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O is A  pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of  Zizyphus jujuba and Ziziphus cambodianus. It has the role of antiplasmodial drug . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cinnamate ester .