jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1(C=CC2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)O)C
The molecule is a chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
SMILES: C1=NC2=C(N1)C(=NC=N2)NO
The molecule is a member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has a role as a mutagen and a teratogenic agent. It is a member of 6-aminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a 6-thio-beta-D-galactose.
SMILES: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)[O-])O
The molecule is a phenolate anion resulting from the deprotonation of the 7-hydroxy group orlandin. It is the major microspecies at pH 7.3. It is a conjugate base of an orlandin.
SMILES: C1[C@@H]([C@H](OC1OP(=O)(O)O)CO)O
The molecule is a 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has a role as a fundamental metabolite. It derives from a D-ribofuranose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 1-phosphate(2-).
SMILES: C(=O)(N)NC(=O)O
The molecule is a member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of a urea-1-carboxylate.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])[NH3+])O)O)O
The molecule is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is a conjugate base of an alpha-D-galactosamine 1-phosphate zwitterion.
SMILES: COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O
The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)[NH3+])O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
The molecule is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3'-N-debenzoyltaxol.
SMILES: CC1=CC(=CC(=C1)NCC(=O)O)C
The molecule is a glycine derivative whose structure comprises a glycine core carrying a N-(3,5-dimethylphenyl) substituent. It is a glycine derivative and a non-proteinogenic alpha-amino acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[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)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
The molecule is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc.
SMILES: C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
The molecule is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It derives from a 9H-purine-2,6-diamine.
SMILES: CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
The molecule is an acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has a role as a plant metabolite, a NF-kappaB inhibitor and an antineoplastic agent. It is an acetate ester and a phenylpropanoid. It derives from a chavicol.
SMILES: COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O
The molecule is a spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. It derives from a ferulic acid and a trans-sinapic acid.
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)(CC(=O)O)O)O
The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an omega-carboxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a glutaryl-CoA and a 3-hydroxy-3-methylglutaric acid.
SMILES: C[C@H]1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
The molecule is a member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of a 7,8-dihydromethanopterin(3-).
SMILES: C1=CC(=CC=C1/C=C(/C(=O)O)\\O)O
The molecule is a 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has a role as a mouse metabolite. It is a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from an acrylic acid.
SMILES: CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C=O)([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C
The molecule is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin A.
SMILES: COC1=C(C=C(C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C
The molecule is a benzoate ester that is 3-hydroxy-4-methoxybenzoic acid in which the carboxy and phenolic hydrogens are replaced by trimethylsilyl groups. It is a silyl ether, a monomethoxybenzene and a benzoate ester. It derives from a 3-hydroxy-4-methoxybenzoic acid.
SMILES: CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CC(C=C2C)O)(C)C)\\C)\\C)/C)/C)(C)C)O
The molecule is a carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has a role as a marine metabolite and an animal metabolite.
SMILES: CC(C)C[C@@H](C(=O)NCC(=O)NC1=CC2=CC=CC=C2C=C1)N
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-leucylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
SMILES: [117Sn]
The molecule is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2.
SMILES: CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)CC(O5)C6=CC=C(C=C6)O)OC)O
The molecule is a biflavonoid isolated from Cephalotaxus wilsoniana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone and a methoxyflavone.
SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)[NH3+]
The molecule is an organic cation that is the conjugate acid of fingolimod. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fingolimod.
SMILES: C1=CC(=CC=C1[C@H](C(=O)O)N)O
The molecule is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is an enantiomer of a L-4-hydroxyphenylglycine. It is a tautomer of a D-4-hydroxyphenylglycine zwitterion.
SMILES: C1[C@H]([C@H]([C@H](C(O1)O)O)O)O
The molecule is a D-ribose and the D-enantiomer of ribopyranose. It is a ribopyranose and a D-ribose. It is an enantiomer of a L-ribopyranose.
SMILES: CC(C)(CO)O
The molecule is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a rat metabolite, a human urinary metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a primary alcohol, a glycol and a tertiary alcohol. It derives from a hydride of an isobutane.
SMILES: C1=C2C=C(C(=O)OC2=C(C(=C1F)O)F)C(=O)O
The molecule is a hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a monocarboxylic acid.
SMILES: C1=C(NC=N1)CCSC(=N)N.Br.Br
The molecule is a hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H4-receptor agonist and a H3-receptor agonist. It contains an imetit(2+).
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)[O-]
The molecule is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is a conjugate base of an indole-3-butyric acid.
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]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC)NC(=O)C)O)O)O
The molecule is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
SMILES: CCCCC/C=C\\C[C@H]1[C@H](O1)/C=C/C(C/C=C\\CCCC(=O)O)O
The molecule is a C20 trienoic hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position. It is an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate.
SMILES: CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])OO
The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(R)-HPODE. It is an enantiomer of a 9(S)-HPODE(1-).
SMILES: CCCCC/C=C\\C=C\\C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having (2E,4Z)-decadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester, an ammonium betaine and an O-decadienoylcarnitine. It derives from a carnitine.
SMILES: C[C@@H](C[C@H](C(=O)O)N)N
The molecule is the (2R,4S)-diastereomer of 2,4-diaminopentanoic acid It is a conjugate base of a (2R,4S)-2,4-diazaniumylpentanoate. It is a conjugate acid of a (2R,4S)-2,4-diaminopentanoate.
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)O)O)O
The molecule is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a mouse metabolite and a marine xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D5(1-).
SMILES: C1=CC(=CC=C1/C=C\\C2=CC3=C(C=C2)O[C@@H]([C@H]3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O
The molecule is a stilbenoid that is the (2S,3S)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3R)-cis-delta-viniferin.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
The molecule is a trihydroxyanthraquinone that is chrysazin with a methyl substituent at C-3. It has been isolated from Aloe vera and exhibits antiviral and anti-inflammatory activity. It has a role as an antiviral agent, an anti-inflammatory agent and a plant metabolite. It derives from a chrysazin.
SMILES: CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4
The molecule is a beta-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of an E3040 glucuronide.
SMILES: CC(=O)C(=O)OC
The molecule is a pyruvate ester resultinf grom the formal condensation of the carboxy group of pyruvic acid with the hydroxy group of methanol. It is a pyruvate ester and a methyl ester. It derives from a pyruvic acid.
SMILES: C[NH+](C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile. It is a conjugate acid of a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
SMILES: C1=CC(=C(N=C1)N)C(=O)O
The molecule is an aminonicotinic acid in which the amino group is situated at position 2 of the pyridine ring. It has a role as a metabolite. It is an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N
The molecule is an NDP-alpha-D-glucose(2-) obtained by deprotonation of the diphosphate OH groups of GDP-D-glucose; major species at pH 7.3. It is a conjugate base of a GDP-D-glucose.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O
The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate(2-).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O
The molecule is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil; major species at pH 7.3. It derives from a uridine 5'-monophosphate(2-). It is a conjugate base of a TMP.
SMILES: CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C
The molecule is an indole alkaloid that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups. It is an indole alkaloid, an organic heteropentacyclic compound, an aromatic ether and a diol. It derives from a fumitremorgin C.
SMILES: C(CC(=O)O)C(=O)CN
The molecule is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It derives from a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.
SMILES: CCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having (2E)-octenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
SMILES: C1CCC(CC1)NC=O
The molecule is a member of the class of formamides that is cyclohexane substituted by a formamido group. It has a role as a mouse metabolite. It is a member of formamides and an alicyclic compound. It derives from a formamide.
SMILES: CC1=NC(=CC=C1)C
The molecule is a member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It derives from a hydride of a pyridine.
SMILES: C[C@H](CCCCCCCC[C@H](CC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (12R)-12-hydroxytridecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (12R)-12-hydroxytridecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)(C)C)O)C)C
The molecule is a pentacyclic triterpenoid that consists of tetrahymanol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a tetrahymanol. It derives from a hydride of a gammacerane.
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)[O-]
The molecule is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a mono(2-ethylhexyl) phthalate.
SMILES: C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCS)N)N
The molecule 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.
SMILES: CCCCCCCCCCCCCCCC(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-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctadecanoyl-CoA.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4
The molecule is a fatty acid ester obtained by the formal condensation of egonol with linoleic acid. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from an egonol and a linoleic acid. It derives from a hydride of a 1-benzofuran.
SMILES: CCCCCCCCCCCCCC(=O)NCC(=O)[O-]
The molecule is an N-acylglycinate that is the conjugate base of N-myristoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It derives from a tetradecanoate. It is a conjugate base of a N-myristoylglycine.
SMILES: CC1=C(C(=C(C=C1O)O)C(=O)O)C
The molecule is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 5 is substituted by a methyl group. It has a role as a fungal metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 5-methylorsellinate.
SMILES: C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]
The molecule is a organophosphate oxoanion that is the tetraanion of D-tagatofuranose 1,6-bisphosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 1,6-bisphosphate.
SMILES: CCCCCCCC/C=C/C(=O)O
The molecule is an undecenoic acid having its double bond in the 2-position. It is an undecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,10-dihydroxydecanoic acid and an oscr#16. It is a conjugate acid of a bhos#16(1-).
SMILES: C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=S
The molecule is a Mo-molybdopterin cofactor that is MoO2-molybdopterin cofactor in which one of the oxygen atoms attached to molybdenum is replaced by a sulfur atom. It derives from a MoO2-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)(=S)-molybdopterin cofactor(2-).
SMILES: CC(CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCC(=O)O)O)O)O)O
The molecule is a prostanoid that is 2,3-dinor-6-oxo-prostaglandin F1alpha in which a hydrogen at position 19 is replaced by a hydroxy group. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a 2,3-dinor-6-oxoprostaglandin F1alpha.
SMILES: CCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O
The molecule is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 17-O-(beta-D-glucuronide)(1-).
SMILES: C[Te]C
The molecule is an organotellurium compound in which the tellurium atom is covalently bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds. It has a role as a bacterial xenobiotic metabolite.
SMILES: C[C@]12CCC[C@]3([C@@H]1CC[C@]45[C@@H]3CC[C@H](C4)[C@@](C5)(C)O)COC2=O
The molecule is a kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a plant metabolite and an anti-HIV agent. It is a diterpene lactone, a kaurane diterpenoid, a tertiary alcohol and an organic heteropentacyclic compound.