jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C
The molecule is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an acetate ester and a monocarboxylic acid. It derives from a friedelin.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O)O)O)O
The molecule is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp.
SMILES: CC1=CN=C2C(=O)NC(=O)N=C2N1CCCCCO
The molecule is a pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O
The molecule is a prostaglandin carboxylic acid anion resulting from the removal of the proton from the carboxy group of prostaglandin A2. It is a conjugate base of a prostaglandin A2.
SMILES: COC1=CC(=CC(=C1O)O)/C=C/C(=O)O
The molecule is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a hydroxycinnamic acid and a methoxycinnamic acid. It is a conjugate acid of a 5-hydroxyferulate.
SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)[O-]
The molecule is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a 2-azelaoyl-sn-glycero-3-phosphocholine.
SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
The molecule is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal.
SMILES: CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
The molecule is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It derives from a phenylbutazone.
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)/C=C/C(=O)C4=CC=CC=C4
The molecule is a a monocarboxylic acid amide that is 2,2-diphenylacetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl group. It is an enone, a monocarboxylic acid amide and an aromatic ketone.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O
The molecule is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It derives from a hydride of an oleanane.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate.
SMILES: CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl
The molecule is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It derives from a cefotiam.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
SMILES: C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O
The molecule is an O-phosphoamino acid and a L-threonine derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(phosphonatooxy)-L-threonine(2-).
SMILES: C1=C(NC(=N1)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
The molecule is a 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion.
SMILES: COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
The molecule is a beta-D-glucosiduronic acid having a 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid, an organobromine compound, a naphthalenecarboxamide and an aromatic ether.
SMILES: CC(/C=C\\CC1C(CCC1=O)CC(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.
SMILES: CCCCC/C=C\\C/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)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
The molecule is an amino trisaccharide consisting of alpha-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->3)-beta-D-GlcpNAc.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid.
SMILES: CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
The molecule is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has a role as an antineoplastic agent, a B-Raf inhibitor and an anticoronaviral agent. It is a sulfonamide, an organofluorine compound, a member of 1,3-thiazoles and an aminopyrimidine.
SMILES: C1=CC(=C(C2=C1NC=C2OP(=O)(O)O)Cl)Br
The molecule is an aryl phosphate that is indoxyl phopshate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, alkaline phosphatase, which cleaves the phosphate group to give 5-bromo-4-chloroindoxyl, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, a member of indoles and an aryl phosphate. It derives from an indoxyl.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)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)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)NC(=O)C)O)O
The molecule is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and a heptasaccharide derivative.
SMILES: C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is a pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma. It has a role as an antineoplastic agent, an antimetabolite and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a N-acyl-L-glutamic acid, a member of pteridines and a terminal acetylenic compound.
SMILES: 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
The molecule 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.
SMILES: CC1=CC[C@@]2([C@H]1C2)[C@H](C)CCC=C(C)C
The molecule is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.
SMILES: C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)[O-])C(=O)[O-]
The molecule 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.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]
The molecule 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.
SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2
The molecule is the parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9. It has a role as an insecticide.
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. It is a dipeptide, a primary carboxamide, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-asparagine and a L-isoleucine.
SMILES: C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)OP(=O)(O)O
The molecule is a ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid. It has a role as an Escherichia coli metabolite. It derives from a 3-dehydro-L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate 6-phosphate.
SMILES: CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O
The molecule 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.
SMILES: C1=CC=C(C=C1)CCC(=NO)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
SMILES: CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O
The molecule is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a muscarinic antagonist, a local anaesthetic and a calcium channel blocker. It is an enantiomer of a (R)-oxybutynin.
SMILES: C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
The molecule is the L-enantiomer of the sulfur-containing amino acid cystine. It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is a cystine, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cystine anion. It is an enantiomer of a D-cystine. It is a tautomer of a L-cystine zwitterion.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is an omega-hydroxy fatty acid ascaroside that is bhos#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#24 and a (3R)-3,14-dihydroxymyristic acid.
SMILES: C#C[C@H](O)/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCCCCCC/C=C/[C@@H](O)C#C
The molecule is an enyne that is (4E,15Z,21Z,32E)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne substituted by hydroxy groups at positions 3 and 34 (the 3R,34R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
SMILES: CCCCCCCCCCCC(C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is tridecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a tridecanoic acid.
SMILES: C1=CNC=CC1=O
The molecule is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine.
SMILES: C1=CC=C(C=C1)C(COCCCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)F
The molecule is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, a secondary alcohol, a monohydroxyquinoline, a secondary amino compound, an ether and an organofluorine compound.
SMILES: CN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C
The molecule is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
SMILES: C[C@](CO)(C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is a tautomer of a 2-methyl-L-serine.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
SMILES: COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC
The molecule is a methoxyisoflavan that is (R)-isoflavan substituted by methoxy groups at positions 2' and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
SMILES: C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]
The molecule is a pentacarboxylic acid anion. It is a conjugate base of a pentetic acid. It is a conjugate acid of a pentetate(2-).
SMILES: C1=CC(=CC(=C1)O)[N+](=O)[O-]
The molecule is a member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group.
SMILES: C1C[C@H](C[NH2+]C1)C(=O)N
The molecule is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of a (R)-nipecotamide.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
The molecule is a triterpenoid saponin that is 19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a 19alpha-hydroxyasiatic acid. It derives from a hydride of an ursane.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)[O-])O)O)O)O)O)O
The molecule is a carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-O-beta-D-glucosyl-D-glucuronic acid.
SMILES: C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)OC)CO)NC(=O)C)O)O
The molecule is a branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position. It has a role as an epitope.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
The molecule is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immunosuppressive agent and a plant metabolite. It is a ginsenoside, a beta-D-glucoside and a tetracyclic triterpenoid. It derives from a (20S)-ginsenoside Rg3.
SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CCO)O)O
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It derives from a mevalonic acid.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)N)Cl
The molecule is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#26 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#26.
SMILES: CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)O)OC)O)C
The molecule is a member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
SMILES: C[N+](C)(C)[C@H](CC1=CC=C(C=C1)O)C(=O)[O-]
The molecule is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine.
SMILES: CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)OC(C)OC(=O)OC
The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is an aromatic ether, a benzoylpyrazole, a carbonate ester, a member of toluenes, an aromatic ketone and a sulfone.
SMILES: C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]
The molecule is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a cyclic tetrapyrrole anion and an octacarboxylic acid anion. It is a conjugate base of a uroporphyrinogen III.
SMILES: CC(C)C(=O)C1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)O
The molecule is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid.
SMILES: C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
The molecule is the 6-O-phospho derivative of D-glucitol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an alditol 6-phosphate and a glucitol phosphate. It derives from a D-glucitol. It is a conjugate acid of a D-glucitol 6-phosphate(2-).