jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O
The molecule is a cationic sphingoid obtained by protonation of the amino group of sphinganine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a sphinganine.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA.
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)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[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)NC(=O)C)O)O)O
The molecule is an amino tetrasaccharide comprising an alpha-sialyl residue, two N-acetyl-beta-D-glucosaminyl residues and an N-acetyl-D-glucosamine residue linked in a (2->6), (1->4) and (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O
The molecule is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) diphosphate(1). It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a thiamine(1+) diphosphate(1-) and a thiamine(1+) diphosphate(3-).
SMILES: CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]
The molecule is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of a 14,15-EET.
SMILES: CN1C=C(N=C1)CC[NH3+]
The molecule is conjugate acid of N(tele)-methylhistamine. It has a role as a human metabolite. It is a conjugate acid of a N(tele)-methylhistamine.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
The molecule is a 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. It is a 3beta-hydroxy steroid, a 3beta-sterol and a Delta(7)-sterol. It derives from a 24-methylidenelophenol. It derives from a hydride of a stigmastane.
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
The molecule is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-).
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 a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: CCN(CC)C(=S)[S-]
The molecule is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is a conjugate base of a diethyldithiocarbamic acid.
SMILES: CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
The molecule is a 17(18)-EpETE in which the epoxy group has (17S,18R)-configuration. It is a conjugate acid of a 17(S),18(R)-EETeTr(1-). It is an enantiomer of a 17(R),18(S)-EETeTr.
SMILES: C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
SMILES: CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO
The molecule is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14(S)-HPDHE(1-).
SMILES: CC/C=C/CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N
The molecule is a polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is a polypeptide and a peptide hormone.
SMILES: C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO
The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
SMILES: C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O
The molecule is a member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'. It has a role as a metabolite. It is a member of dihydrochalcones, a polyphenol and a member of benzaldehydes. It derives from a dihydrochalcone.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4C)O)C(=O)C6=C(C5=O)C=C(C=C6O)O)O)O
The molecule is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
The molecule is a member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has a role as a Brassica napus metabolite, a human urinary metabolite, an antibacterial agent, a marine xenobiotic metabolite, a carcinogenic agent and a rat metabolite. It is a member of indole-3-acetic acids and an aromatic ether.
SMILES: C[C@](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)(C(=O)[O-])O
The molecule is pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (3S)-citramalyl-CoA.
SMILES: [2H]C([2H])([2H])C(CCC[C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)(C([2H])([2H])[2H])O
The molecule is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a hydroxycalciol, a deuterated compound, an organofluorine compound and a tetrol.
SMILES: CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C
The molecule is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a cyanine dye.
SMILES: CC1=C(C=CO1)C(=O)NC2=CC=CC=C2
The molecule is an anilide having 2-methyl-2-furoyl as the N-acyl group. A seed-treatment fungicide used to control bunts and smuts in cereals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, a member of furans and a furanilide fungicide.
SMILES: CCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
The molecule is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. It derives from a tetradecanoic acid. It is a conjugate acid of a tetradecanoyl-AMP(1-).
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lipid IIA. It is a conjugate acid of a lipid IIA(3-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](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@H](CCCCCCCCCCCCCC)O)O)O
The molecule is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).
SMILES: CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin sodium.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
The molecule is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the "stress hormone" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane.
SMILES: C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O
The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid.
SMILES: CC1=C(N(N=C1C)C)/C(=C(\\C#N)/C2=CC=C(C=C2)C(C)(C)C)/O
The molecule is a member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has a role as an agrochemical and an acaricide. It is a nitrile, a member of pyrazoles, an enol and a member of benzenes.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O
The molecule is the pyranose form of D-galactose 6-phosphate. It has a role as a metabolite. It is a D-galactose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-galactopyranose 6-phosphate(2-).
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(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)O
The molecule is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate.
SMILES: C[C@@]1(C=CC2=C(O1)C=CC(=C2)O)CO
The molecule is a chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has a role as a metabolite, an EC 1.14.18.1 (tyrosinase) inhibitor and a radical scavenger. It is a chromenol and a primary alcohol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
SMILES: CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)O)C
The molecule is a hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a secondary alcohol, a pentacyclic triterpenoid and an acetate ester.
SMILES: CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is a conjugate base of a 1,1,1-propanetricarboxylic acid.
SMILES: CCC(=O)[O-]
The molecule is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.
SMILES: CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
The molecule is a N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ether.
SMILES: CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](OC(=O)C=C3Cl)C(=O)OC)O
The molecule is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester.
SMILES: CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
The molecule is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.
SMILES: C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether.
SMILES: C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC(C)C
The molecule is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. It derives from a phytol. It is a conjugate acid of a phytyl diphosphate(3-).
SMILES: CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)O)N
The molecule is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is a member of catechols and a L-tyrosine derivative. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion.
SMILES: C1=CC=C(C=C1)CS(=O)(=O)F
The molecule is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid.
SMILES: C1CC(=O)NC1C(=O)[O-]
The molecule is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline.
SMILES: CC(=O)[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid.
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br
The molecule is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is an organobromine compound and a C-nitro compound.
SMILES: CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC(=O)C
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)/C)C
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
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)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)O)O)O
The molecule is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin.
SMILES: CC1=CC(=C2C3=C1OCC(C3OC4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O
The molecule is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.
SMILES: CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C
The molecule is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule.
SMILES: C([C@@H](C(=O)O)N)OP(=O)(O)OCC(CO)O
The molecule is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).
SMILES: C1=C(C2=C(N1)N=C(NC2=O)N)C(=[NH2+])N
The molecule is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine.
SMILES: CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)OC(=O)C)OC
The molecule is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA.
SMILES: C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O
The molecule is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).
SMILES: C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]
The molecule is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion.