jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N
The molecule is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope. It has a role as an epitope.
SMILES: CP(=O)(CC[C@H](C(=O)[O-])[NH3+])[O-]
The molecule is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is a conjugate base of a (2R)-glufosinate zwitterion.
SMILES: C1=CC(=O)[C@@H]([C@H]1/C=C/[C@H](CCCCCO)O)CCCCCCC(=O)O
The molecule is a prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a primary alcohol, a secondary allylic alcohol, a prostaglandins A and a diol. It derives from a prostaglandin A1. It is a conjugate acid of a 20-hydroxyprostaglandin A1(1-).
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]
The molecule is a thiamine phosphate. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-).
SMILES: C[C@H](CC[C@H]([C@H]([C@H](CO)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
The molecule is a hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has a role as a lipoxygenase inhibitor, a bacterial metabolite and an antimicrobial agent. It is a hopanoid and a tetrol.
SMILES: [B-]1(N2C(=CC=C2C3=CC=C(C=C3)OC)C=C4[N+]1=C(C(=C4C)CCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C)(F)F
The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O
The molecule is a dipeptide formed from L-threonine and L-serine residues. It has a role as a metabolite. It derives from a L-threonine and a L-serine.
SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)/C=N/OCCO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
The molecule is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.
SMILES: CCCCCC1C(O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate.
SMILES: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.
SMILES: CC1=C(C=C(C(=C1O)C=O)CC(=O)C)O
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a dihydroxybenzaldehyde, a polyketide and a methyl ketone.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C/C(=C\\CO)/CC/C=C(\\C)/C=O
The molecule is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal.
SMILES: CC1=NCC[C@H](N1)C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.
SMILES: C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N
The molecule is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist.
SMILES: C1=CC(=C(C=C1CC[NH3+])O)OS(=O)(=O)[O-]
The molecule is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 4-O-sulfate.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid.
SMILES: C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
The molecule is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.
SMILES: C(C[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-])CNC(=O)N
The molecule is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is a conjugate base of a N(2)-succinyl-L-citrulline.
SMILES: O.O.[Cl-].[Cl-].[Sn+2]
The molecule is a hydrate that is tin dichloride (anh.) combined with 2 mol eq. of water. It has a role as a food antioxidant, a food colour retention agent and a reducing agent. It contains a tin(II) chloride (anhydrous).
SMILES: C1COCC[NH+]1CCCS(=O)(=O)[O-]
The molecule is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.
SMILES: [H+].CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.[Cl-]
The molecule is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.
SMILES: CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]
The molecule is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has a role as a dye and a colorimetric reagent. It contains a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium.
SMILES: CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3
The molecule is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist.
SMILES: C(C(=O)O)[As](=O)(O)O
The molecule is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is an organoarsonic acid and a monocarboxylic acid. It is a conjugate acid of an arsonoacetic acid anion.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It derives from a desmosterol.
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[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)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 semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a disaccharide derivative, a glycopeptide and a semisynthetic derivative. It derives from a vancomycin aglycone.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=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 21 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d38:1). It derives from a 15-methylhexadecasphing-4-enine and a henicosanoic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
The molecule is a tetrahydroxyflavone that consists of isoorientin substituted by a rhamnosyl moiety at position 2". It has a role as an antifeedant and a plant metabolite. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from an isoorientin.
SMILES: CCC(=O)N(C1CCNCC1)C2=CC=CC=C2
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.
SMILES: CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+]
The molecule is the sodium salt of dibunic acid. It is used as a cough suppressant. It has a role as an antitussive. It is an organic sodium salt and an organosulfonate salt. It contains a dibunate.
SMILES: CC1=C(C=C(C=C1)O)CCC2[C@@H]3CCC([C@]3(CCC2=O)C)O
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a hydroxytoluene and a cyclic ketone.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O)OO
The molecule is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate.
SMILES: C[N+](=C(N)N)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])N2C=CC(=NC2=O)N)[NH3+]
The molecule is a guanidinium ion that is the conjugate acid of blasticidin S. It is a guanidinium ion and an antibiotic antifungal agent. It is a conjugate acid of a blasticidin S.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])N
The molecule is the D-enantiomer of tryptophanate. It has a role as a bacterial metabolite. It is a conjugate base of a D-tryptophan. It is an enantiomer of a L-tryptophanate.
SMILES: C1(=NC(=NC(=N1)Cl)Cl)Cl
The molecule is a chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has a role as a cross-linking reagent. It is an organochlorine compound and a chloro-1,3,5-triazine.
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)O
The molecule is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has a role as a metabolite. It derives from an adipic acid. It is a conjugate acid of an O-adipoylcarnitine(1-).
SMILES: C(CC(=O)O)CNC(=O)CN
The molecule is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid.
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)NC)(C=O)O
The molecule is a streptomycin phosphate, a nucleotide-oligosaccharide, an adenosine 5'-phosphate, an aldehyde, a member of guanidines and a purine ribonucleoside 5'-monophosphate. It derives from a streptomycin. It is a conjugate base of a 3''-adenylylstreptomycin(2+).
SMILES: C[C@H]1CC=C[C@@]2([C@@]1([C@H]3[C@@H]([C@H](O[C@H]3CC2)O)C)C)O
The molecule is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid.
SMILES: CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2
The molecule is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent.
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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O)O)O)O
The molecule is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide.
SMILES: C/C/1=C\\CC/C(=C/C[C@]2(CC[C@H]([C@@H]2CC1)C(C)(C)O)C)/C
The molecule is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has a role as a plant metabolite. It is a diterpenoid, a tertiary alcohol and a carbobicyclic compound.
SMILES: CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O
The molecule is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a benzodioxine, a N-alkylpyrrolidine, a secondary alcohol and a carboxamide. It is a conjugate base of an eliglustat(1+).
SMILES: CCN(C1=CC=C(C=C1)C2=NC(=NC(=N2)N3N=CC4=CC=CC=C34)N5N=CC6=CC=CC=C56)CC.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.[Eu]
The molecule is a europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units. It has a role as a fluorochrome.
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)N=O)OC
The molecule is a dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a dTDP-sugar and a nitroso compound. It is a conjugate acid of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-).
SMILES: C(CCNC(=O)N)C[C@@H](C(=O)O)N
The molecule is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@@H](O[C@H]1C)O[C@H](C)CCCC/C=C/C(=O)O)O
The molecule is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
The molecule is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.
SMILES: C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\\CCO
The molecule is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has a role as a member of jasmonates and a plant metabolite. It is a member of cyclopentanones, a primary alcohol, an oxo monocarboxylic acid and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a tuberonate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC
The molecule is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate.
SMILES: CC1=CC(=CC(=C1C(=O)CC2=CC(=CC(=O)O2)O)O)O
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-).
SMILES: C1[C@H](NC(=O)NC1=O)C(=O)O
The molecule is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid.
SMILES: CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3
The molecule is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester.
SMILES: CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N
The molecule is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O
The molecule is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine.
SMILES: C(C#N)NCC(=O)O
The molecule is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate.
SMILES: CC1=CC=C(C=C1)/C(=C\\C[NH+]2CCCC2)/C3=CC=CC=N3
The molecule is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.
SMILES: C1=CC(=CC(=C1)O)C(C(=O)O)O
The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.
SMILES: C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)N=C(NC3=O)[O-]
The molecule is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N
The molecule is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-phenylalanine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O
The molecule is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).
SMILES: [O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-]
The molecule is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid.
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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)O)O
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
SMILES: COC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=N3)NC4=CC=CC=C4F)C5CCCC5
The molecule is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.