jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=CC=CC(=C1N)C(=O)O
The molecule is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has a role as a mammalian metabolite. It is a member of benzoic acids and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-methoxyanthranilate.
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
The molecule is a cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. It derives from a gitoxigenin.
SMILES: C/C/1=C\\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C
The molecule is a germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has a role as an allergen and a metabolite.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)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 gamma-linolenoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an oleic acid. It derives from a gamma-linolenic acid. It is a conjugate acid of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-).
SMILES: CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F
The molecule is a member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a TRPV channel modulator and an agrochemical. It is a member of quinazolines, a member of pyridines, a member of acetamides and an organofluorine compound.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O
The molecule is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine, all linked (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
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)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O
The molecule is a triterpenoid saponin with 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hydride of an oleanane.
SMILES: CC(=O)OC1=CC=C(C=C1)O
The molecule is a phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has a role as a mouse metabolite. It is an acetate ester and a member of phenyl acetates. It derives from a hydroquinone.
SMILES: CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
The molecule is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman.
SMILES: CC1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C
The molecule is a 3-oxo-5alpha- steroid that is zymosterol which has been substituted by a methyl group at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a cholestanoid and a 3-oxo-5alpha-steroid. It derives from a zymosterol.
SMILES: CCCCCCCC/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 medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-undec-2-enoic acid. It is a conjugate acid of a trans-2-undecenoyl-CoA(4-).
SMILES: C/C/1=C\\CC/C(=C\\C[C@@H](CC1)C(C)(C)O)/C
The molecule is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is a germacrane sesquiterpenoid and a tertiary alcohol.
SMILES: CCCC=O
The molecule is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite.
SMILES: CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)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)NC(=O)C)O
The molecule is a UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine as the amino sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-).
SMILES: CO
The molecule is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide.
SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)O)O)[C@@H](C)O
The molecule is a member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has a role as a protein kinase C agonist, an antineoplastic agent and a marine metabolite. It is a member of bryostatins, a cyclic hemiketal, an enoate ester, a methyl ester, an organic heterotetracyclic compound and a secondary alcohol.
SMILES: CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)OO)O
The molecule is an icosanoid that is (6E,8Z,11Z,13E)-icosa-6,8,11,13-tetraenoic acid substituted at positions 5 and 15 by hydroperoxy and hydroxy groups respectively. It has a role as a human metabolite. It is an icosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5-hydroperoxy-15-HETE(1-).
SMILES: C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
The molecule is an organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio. It has a role as a carcinogenic agent and a nephrotoxic agent. It contains a nitrilotriacetate(3-).
SMILES: C[C@@H]1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an anti-inflammatory agent. It derives from a linoleic acid.
SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O
The molecule is a digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of an alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-).
SMILES: C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]
The molecule is a nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has a role as a prosthetic group and a cofactor. It is a conjugate acid of a coenzyme F430(5-).
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C
The molecule is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
The molecule is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It derives from a guanine.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[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)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)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)O)O)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
SMILES: CSCCC(=O)C(=O)COP(=O)(O)O
The molecule is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.
SMILES: CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O
The molecule is a 9-HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite.
SMILES: C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
The molecule is a lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and a member of oxolanes.
SMILES: CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a hydroxy monocarboxylic acid, a methyl ketone and a pentacyclic triterpenoid.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]
The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a 3-methyl fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a phytanic acid.
SMILES: CC[C@@]12C=CC[NH+]3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C
The molecule is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an 11-O-demethyl-17-O-deacetylvindoline.
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O
The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has a role as a plant metabolite.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
The molecule is a trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from a ferulic acid and an isovitexin.
SMILES: COC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)OC(=C3)CC(=O)OC
The molecule is this is compound 8 in pmid:31045362 It is a member of phenols, a naphtho-gamma-pyrone, a cyclic hemiketal and a heptaketide.
SMILES: CCC(C)COC(=O)COC(=O)C
The molecule is an acetate ester obtained by the formal condensation of the carboy group of (acetyloxy)acetic acid with 2-methylbutanol. It has a role as a metabolite.
SMILES: CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C
The molecule is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate.
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCN
The molecule is a dipeptide that is beta-alanyl-L-lysine in which the amino group at position 6 of the lysine has been acylated by formal condensation with (7-amino-4-methylcoumarin-3-yl)acetic acid. Being fluorescent, it can be used as a reporter molecule for studying the oligopeptide transport system in brain cell cultures. It has a role as a fluorescent probe. It is a dipeptide and a member of 7-aminocoumarins.
SMILES: CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2O)OC)C)O
The molecule is a member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a member of chalcones, a polyphenol and a monomethoxybenzene.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)O
The molecule is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. It derives from a ferulic acid. It is a conjugate acid of a 16-feruloyloxypalmitate.
SMILES: COC(=O)CCC(=O)C[NH3+].[Cl-]
The molecule is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-3-oxolinoleic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-3-oxolinoleoyl-CoA(4-).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).
SMILES: C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
The molecule is a 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. It has a role as a liver X receptor agonist. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid. It derives from a desmosterol.
SMILES: COC1=CC(=CC(=C1[O-])O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
The molecule is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin.
SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
The molecule is a member of cyclopropanes and a terminal acetylenic compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2Br)CO)O
The molecule is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system. It is an organobromine compound and a member of guanosines.
SMILES: C1=CC=C(C=C1)O[P+](=O)OC2=CC=C(C=C2)[N+](=O)[O-]
The molecule is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has a role as a chromogenic compound. It derives from a phenol and a 4-nitrophenol.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It is a beta-D-glucosyl-(1<->1')-N-acylsphinganine and a secondary carboxamide. It derives from an icosanoic acid.
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
The molecule is an aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has a role as a human metabolite and a mouse metabolite. It is an aminobenzoic acid and a monohydroxybenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxyanthranilate. It is a tautomer of a 2,3-dihydro-3-oxoanthranilic acid.
SMILES: [O-]Cl(=O)(=O)=O
The molecule is a monovalent inorganic anion obtained by deprotonation of perchloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a perchloric acid.
SMILES: CC(C1=CC=CC=C1)C(=O)O
The molecule is a 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has a role as a human xenobiotic metabolite. It derives from a phenylacetic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O
The molecule is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3. It has a role as a human metabolite. It derives from a hydride of a 5beta-cholestane.
SMILES: Cl[Pd-2](Cl)(Cl)Cl
The molecule is a perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.
SMILES: C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O
The molecule is a glycopeptide that is isolated from Amycolatopsis orientalis. It has a role as a bacterial metabolite and an antimicrobial agent. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a conjugate base of a chloroorienticin B(1+).
SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
The molecule is a gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has a role as a food antioxidant, a plant metabolite and a hypoglycemic agent.
SMILES: C(CC(=O)C(=O)[O-])CN
The molecule is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-amino-2-oxopentanoic 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)CO)O)NC(=O)C)O)O)O
The molecule is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-D-glucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: [Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-]
The molecule is an organic lithium salt. It has a role as a fluorochrome. It contains a lucifer yellow anion. It derives from a 4-amino-1,8-naphthalimide.
SMILES: C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N
The molecule is a dioxo monocarboxylic acid, a beta-diketone, a substituted aniline, a 2-oxo monocarboxylic acid, a 4-oxo monocarboxylic acid and an aromatic ketone. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-(2-aminophenyl)-2,4-dioxobutanoate.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)[O-]
The molecule is the L-enantiomer of tyrosinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosinate(2-).
SMILES: C/C=C/C=C/C(=C/1\\C(=O)[C@@]2([C@]3(O[C@]4([C@@H]2/C(=C(\\O)/C=C/C=C/C)/C(=O)[C@@]5([C@]4(O[C@]3([C@H]15)C)O)C)C)O)C)/O
The molecule is an organic heterotetracyclic compound found in Trichoderma longibrachiatum and Penicillium chrysogenum. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, a cyclic ether and an enone.
SMILES: CC1=CCC(C1(C)C)C(=C)C=C
The molecule is a cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is a cycloalkene and a polyene. It derives from a hydride of a buta-1,3-diene and a cyclopentene.