jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
The molecule is a linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
The molecule is a member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is a member of benzamides and a member of N-benzoyl-D-arginines. It is an enantiomer of a N-benzoyl-L-arginine. It is a tautomer of a N-benzoyl-D-arginine zwitterion.
SMILES: C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC(C)C
The molecule is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.
SMILES: C1CC(C=CC1CC(C(=O)[O-])[NH3+])O
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine.
SMILES: C[C@H](CC(C(C)C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C
The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
SMILES: C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])OC
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O
The molecule is a polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group.
SMILES: CN1C=NC2=C1C(=O)NC(=N2)N
The molecule is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.
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)/C=C\\4/CC=CC=CO4)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of a 2-oxepin-2(3H)-ylideneacetyl-CoA(4-).
SMILES: CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\\[C@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8
The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.
SMILES: CCCCCCCC(=O)OC1=CC2=CC=CC=C2C=C1
The molecule is a octanoate ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is an octanoate ester, an aromatic ester and a member of naphthalenes. It derives from a 2-naphthol.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N
The molecule is a dipeptide composed of L-leucine and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-lysine.
SMILES: CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a hexadecenoyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of an (E)-hexadec-2-enoyl-CoA.
SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a nitrile, an organochlorine compound, an anilide fungicide and a member of 1,2-thiazoles.
SMILES: CCCCCCCCCCCCCCC[C@@H](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)O
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctadecanoyl-CoA.
SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
The molecule is a UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-).
SMILES: C([C@H](C(=O)O)OP(=O)(O)O)O
The molecule is a 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2-phosphonato-D-glycerate(3-).
SMILES: CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2
The molecule is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.
SMILES: CCCCCCCCCCC/C=C\\CCCCC(=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
The molecule is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA.
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is a conjugate base of a trans-beta-D-glucosyl-2-hydroxycinnamic acid.
SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor and an EC 2.1.1.45 (thymidylate synthase) inhibitor. It contains a pemetrexed(2-).
SMILES: CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and an organic heterotricyclic compound.
SMILES: C1=C(OC=C1COP(=O)(O)O)C=O
The molecule is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)N)OC6[C@@H]([C@H](C([C@@H]([C@@H]6O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O
The molecule is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It derives from a myo-inositol.
SMILES: C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)O)C)O
The molecule is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an 11-oxo steroid, a 7-oxo steroid, a steroid acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a monocarboxylic acid and a secondary alpha-hydroxy ketone.
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O
The molecule is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-).
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CC(=O)O)O)O
The molecule is a prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has a role as a metabolite. It is a prostanoid, a monocarboxylic acid, a cyclic ketone and a secondary alcohol.
SMILES: CC[NH+](CC)CC.C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)[O-])C(=O)[O-])CCC7
The molecule is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an organoammonium salt. It contains a 5-carboxy-X-rhodamine and a triethylammonium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
SMILES: CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N
The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is an aromatic amine, a member of indazoles and a member of phenylureas.
SMILES: COS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is a conjugate base of a methyl sulfate.
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]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O)O
The molecule is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative.
SMILES: CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2
The molecule is a member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. It derives from a barbituric acid.
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
The molecule is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.
SMILES: C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCC[NH3+])[NH3+])[NH3+])[NH3+])O
The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.
SMILES: C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O
The molecule is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite.
SMILES: COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=C(C(=CC=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C=C5)O)OC
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a member of phenols, a primary alcohol, a dimethoxybenzene and a furofuran.
SMILES: CC/C=C\\CCCCCCCCCC(=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
The molecule is a Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It derives from a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-CoA(4-).
SMILES: C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C
The molecule is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
SMILES: CCO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@@H](C[C@H]3[C@H]([C@@H]2O)C(=C)C(=O)O3)C)C
The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is an ether, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
SMILES: C1C(NC(=O)NC1=O)C(=O)O
The molecule is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It derives from an orotic acid. It is a conjugate acid of a dihydroorotate.
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[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)O)O)O)O
The molecule is a branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.
SMILES: C1=CNC=C1C(=O)O
The molecule is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O
The molecule is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin.
SMILES: C(CC[NH2+]CC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]
The molecule 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 a psicosyllysine.
SMILES: C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline.
SMILES: C/C=C(\\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O
The molecule is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O
The molecule is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
The molecule is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate.
SMILES: N.N.N.N.N.N.[Ir+3]
The molecule is an iridium coordination entity consisting of six amino groups bound to a central iridium atom. It is a trivalent inorganic cation and an iridium coordination entity.
SMILES: C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)(O)O)O)O)O)O
The molecule is a member of the class of cyclitols that is 2-epi-5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is a phosphate monoester, a cyclitol and an alicyclic ketone. It derives from a 2-epi-5-epi-valiolone. It is a conjugate acid of a 2-epi-5-epi-valiolone 7-phosphate(2-).
SMILES: C/C=C/C1=CC2=C(C=C1)OC(=C2C)C3=CC=C(C=C3)O
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-).
SMILES: CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, an acetate ester, a diol and a pentacyclic triterpenoid.
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2
The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.
SMILES: CC1CCC(C(=O)C1)C(C)C
The molecule is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.