jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a 17-methyloctadecanoic acid.
SMILES: CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C=C)C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-]
The molecule is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a biliverdin beta.
SMILES: C(CC(C(F)F)(C(=O)O)N)CN.O.Cl
The molecule is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine.
SMILES: CO[C@@H]1C[C@@H](N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F
The molecule is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a serine protease inhibitor. It is a pyridone, a secondary carboxamide, a member of ureas, a member of monochlorobenzenes, a member of pyrrolidines and a member of monofluorobenzenes.
SMILES: C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O
The molecule is an indolizidine alkaloid isolated from the plant Swainsona canescens with three hydroxy substituents at positions 1, 2 and 8. It has a role as an antineoplastic agent, an immunological adjuvant, an EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor and a plant metabolite.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CCCCCCCCCCCCCCCCCCC/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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is a conjugate base of a trans-2-docosenoyl-CoA.
SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F
The molecule is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has a role as a dopaminergic antagonist and a serotonergic antagonist. It is an azaspiro compound, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of piperidines.
SMILES: CC(C(=O)C1=CC=CC=C1)N
The molecule is propiophenone substituted at the beta-carbon by an amino group. It is a primary amino compound and an aromatic ketone. It derives from a propiophenone.
SMILES: CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O
The molecule is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It is a conjugate base of a methymycin(1+).
SMILES: CCCCCCCCCCCCCCCCCCCCCC(C(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](C(CCCCCCCCCCCCCCCC)O)O)O)O
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
The molecule is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is a N-acyl-hexosamine, an amino trisaccharide, a member of acetamides and an oligosaccharide sulfate.
SMILES: C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C
The molecule is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is a conjugate base of a halistanol sulfonic acid G.
SMILES: CC1=C(C[C@H](C1(C)C)CC(=O)O)O
The molecule is a 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). It is a 5-hydroxy monocarboxylic acid and an enol. It derives from an acetic acid. It is a conjugate acid of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate.
SMILES: C[C@H]([C@H]([C@H](CNC1=C(C(=O)NC(=O)N1)N=CC(=O)C)O)O)O
The molecule is a nucleobase analogue that is uracil substituted with a (1,5-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C
The molecule is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide].
SMILES: CC(C(C1=CN=C2C(=O)NC(=NC2=N1)N)O)O
The molecule is a member of the class of biopterins that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 7 respectively. It has a role as a metabolite.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
The molecule is a 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic AMP(1-).
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
The molecule is a guanosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a conjugate acid of a GTP(3-).
SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
The molecule is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen.
SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl
The molecule is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It is a benzoate ester and a member of monochlorobenzenes. It derives from a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
The molecule is a nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of a guanosine 5'-[beta,gamma-imido]triphosphate(4-).
SMILES: CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)[NH3+])O
The molecule is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 15-methylhexadecasphing-4-enine-1-phosphocholine.
SMILES: CC1=C(C(=O)C2=NC3=C(NC(=O)NC3=O)N(C2=C1)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)C
The molecule is flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group. It has a role as a cofactor. It is a conjugate acid of a 6-hydroxy-FAD(3-).
SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=CC=C3)C
The molecule is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of stearyl alcohol. It has a role as a cosmetic and a coral metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octadecan-1-ol.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C4CCCCC4)NC(=O)CN)O
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: C(CC(=O)O)[C@@H](C(=O)NCC(=O)O)N
The molecule is a dipeptide composed of L-glutamic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide and a L-glutamic acid. It derives from a glycine.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position. It has a role as an epitope.
SMILES: C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@@]2(CCl)O)C4=CC(=O)OC4)C)COC(=O)C)OC(=O)C
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an organic heterotricyclic compound, an acetate ester, a butenolide, an organochlorine compound and a tertiary alcohol.
SMILES: COC1=C(C[C@@](CC1=NCC(=O)O)(CO)O)N[C@@H](CO)C(=O)O
The molecule is a mycosporine-like amino acid that is the ketimine resulting from the formal condensation of the amino group of L-serine with the keto group of (5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one and in which the hydrogen at position 3 of the cyclohexenone moiety has been replaced by the amino group of glycine. It is an active ingredient found in environmentally friendly sunscreen creams. It has a role as an ultraviolet filter and an antioxidant. It is a mycosporine-like amino acid, a ketimine and a dicarboxylic acid.
SMILES: COC1=CC(=CC(=C1O)C(CC(C2=CC(=C(C=C2)O)OC)O)O)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a beta-D-glucoside, an aromatic ether, a neolignan, a polyphenol, a diol and a secondary alcohol.
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O
The molecule is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of an erythromycin C.
SMILES: CCCC[C@@H](C(=O)[O-])N
The molecule is an L-alpha-amino acid anion that is the conjugate base of L-norleucine. It derives from a hexanoate. It is a conjugate base of a L-norleucine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[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)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
The molecule is a six-membered branched glucosamine oligosaccharide consisting of five D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino hexasaccharide.
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)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O
The molecule is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units by (2->3), (1->4), (1->3), (1->4), 1->3), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino heptasaccharide.
SMILES: COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@@H](C6=C(C(=CC=C6)O)OC)O)OC
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]
The molecule is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has a role as a human metabolite. It is a dicarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene E4.
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)CCCCCCCCCCCCCCO)O
The molecule is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA.
SMILES: C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)[NH3+]
The molecule is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of a 3,6-diaminoacridine(1+).
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)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O
The molecule is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O
The molecule is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane.
SMILES: C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C(C=CC(=C2)/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
The molecule is a polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a member of phenols, a cyclic ketone, an enol, an enone and a secondary carboxamide.
SMILES: CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazaquin. It is a conjugate base of a (R)-imazaquin. It is an enantiomer of a (S)-imazaquin(1-).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate It is an organophosphate oxoanion and a polyanionic polymer.
SMILES: CCCC(=O)C1=C([C@@H](OC1=O)CC(=O)OC)O
The molecule is the methyl ester of carlosic acid. It is a butenolide, a methyl ester, an enol, a ketone and a tetronic acid derivative. It derives from a carlosic acid.
SMILES: C=CC(=O)N
The molecule is a member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has a role as a carcinogenic agent, a neurotoxin, a mutagen, an alkylating agent and a Maillard reaction product. It is a N-acylammonia, a primary carboxamide and a member of acrylamides. It derives from an acrylic acid.
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C
The molecule is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-).
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linoleic acid. It has a role as a mouse metabolite. It is a triglyceride, a TG(18:2/18:2/18:2) and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid.
SMILES: CP(=O)(CCC(C(=O)O)N)O
The molecule is a non-proteinogenic alpha-amino acid that is 2-aminobutanoic acid which is substituted at position 4 by a hydroxy(methyl)phosphoryl group. It is a member of phosphinic acids and a non-proteinogenic alpha-amino acid.
SMILES: CC(=O)CC(=O)C(=O)O
The molecule is a dioxo monocarboxylic acid that is pentanoic acid carrying two oxo groups at positions 2 and 4. It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid and a beta-diketone. It derives from a valeric acid. It is a conjugate acid of an acetylpyruvate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.
SMILES: C1=CC=C(C=C1)C2=NC(=C(O2)O)C=NC/C=C/C(=O)O
The molecule is a monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety. It is a member of 1,3-oxazoles, a monocarboxylic acid and an enamine.
SMILES: C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
The molecule is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an antiseptic drug, an acaricide, an antibacterial agent and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine. It derives from a sphingosine and an icosanoic acid. It is a conjugate acid of a N-eicosanoylsphingosine 1-phosphate(2-).
SMILES: OS(=O)O
The molecule is a sulfur oxoacid. It is a conjugate acid of a hydrogensulfite. It is a tautomer of a sulfonic acid.
SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
The molecule is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
The molecule is a flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a disaccharide derivative, a flavone C-glycoside and a tetrahydroxyflavone. It derives from a luteolin.
SMILES: CC(C)CC(C(=O)O)[NH3+]
The molecule is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of a leucine.