jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\\CC3=CC=CS3)/C(=O)O
The molecule is a member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a dicarboxylic acid, a member of imidazoles and a member of thiophenes.
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)C
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
SMILES: C1=C[C@H]([C@H](C(=C1)/C=C/C(=O)O)O)O
The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
SMILES: CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O
The molecule is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E1.
SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)[O-]
The molecule is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-acetamidobenzoic acid.
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group.
SMILES: CC(C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl
The molecule is a member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound, an aromatic ether, a member of monofluorobenzenes and a tertiary carboxamide.
SMILES: C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C
The molecule is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-corytuberine.
SMILES: CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxybutanoyl-CoA.
SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
The molecule is a tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is a conjugate base of a gadoteric acid.
SMILES: CCC/C=C/C1=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has a role as a radical scavenger and a Chaetomium metabolite. It is a member of 1-benzofurans, an aldehyde and a member of phenols.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-).
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O
The molecule is a cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a phytosphingosine.
SMILES: C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)O
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine.
SMILES: C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O
The molecule is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(/C(=C/O)/C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C
The molecule is a cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of a cytoporphyrinate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C
The molecule is a diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has a role as a plant metabolite, a volatile oil component and an antileishmanial agent. It is a diterpenoid and a polyprenol.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)[O-])O
The molecule is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is a conjugate base of a N-feruloylglycine.
SMILES: CC1=CC(=C(C(=C1)C)C(=O)O)C
The molecule is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.
SMILES: CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
The molecule is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a dipeptide and a dicarboxylic acid. It is a conjugate acid of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
SMILES: C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(=C)C=C)O)(CCCC2(C)C)C
The molecule is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound.
SMILES: C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O
The molecule is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has a role as a mouse metabolite. It is an organosulfonic acid and a 5-oxo-2-furylacetic acid.
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
The molecule is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-arabinopyranoside. It derives from a hederagenin. It derives from a hydride of an oleanane.
SMILES: C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O
The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
The molecule is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-).
SMILES: CCCCCCCCCC/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
The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a cis-3-enoyl-CoA(4-). It is a conjugate base of a cis-tetradec-3-enoyl-CoA.
SMILES: C1CCC2(CC1)OCC(O2)C[NH+]=C(N)N
The molecule is a guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of a guanadrel.
SMILES: CCCCCCCCCCCCCCCCCCO
The molecule is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane.
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]([C@@H](O[C@@H]([C@H]3O)CO)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)CO)CO)O)NC(=O)C)CO)O)O
The molecule is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: COC1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)OC)OC
The molecule is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
SMILES: CCC(=O)N[C@@H](CCSC)C(=O)O
The molecule is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. It is a L-methionine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from a propionic acid. It is a conjugate acid of a N-propanoyl-L-methioninate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=C(C=C2C=C9)Cl)O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N2)N)O)O)C(=O)N7)C=C1)Cl)O)C(=O)O)CO)O)O
The molecule is a glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. It has a role as a bacterial metabolite. It is a polyol, a glycopeptide, a member of acetamides, a macrocycle, a member of monochlorobenzenes, a polyphenol and an aromatic ether.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joine in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Galp.
SMILES: COC1=CC=CC2=C1NC(=CC2=O)C(=O)O
The molecule is a quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a quinolinemonocarboxylic acid and a monohydroxyquinoline. It derives from a kynurenic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It is a conjugate acid of an oscr#13(1-).
SMILES: COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a (3-methoxyphenyl)nitrilo group at position 4. It is a member of quinazolines, a secondary amino compound, a substituted aniline and a monomethoxybenzene.
SMILES: CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3
The molecule is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It derives from a piroxicam.
SMILES: C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=CC=C3)O)O)O
The molecule is a trihydroxyflavanone carrying the hydroxy groups at positions 2,5 and 7. It is a trihydroxyflavanone and a member of 2-hydroxyflavanones.
SMILES: COC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)OC)O
The molecule is a dihydroxyflavanone having the two hydroxy groups located at the C-4' and -7 positions and two additional methoxy substituent at the C-3' and 8-positions. It has a role as a metabolite. It is a dihydroxyflavanone, a dimethoxyflavanone, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.
SMILES: C[C@@H]1[C@H]([C@H](C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
The molecule is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester.
SMILES: C1=CC=C(C=C1)CC=NO
The molecule is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. It derives from a phenylacetaldehyde.
SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Fe+3]
The molecule is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C
The molecule is an episterol ester obtained by formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an episterol and a palmitoleic acid.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
The molecule is a quercetin O-glycoside that consists of quercetin attached to a (2'',3''-digalloyl)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Euphorbia lunulata, it exhibits insulin-like activity. It has a role as a plant metabolite. It is a beta-D-galactoside, a gallate ester and a quercetin O-glycoside.
SMILES: CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=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)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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)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[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
SMILES: C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N
The molecule is a phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC
The molecule is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 3-sn-phosphatidyl-L-serine and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
The molecule is a carbohydrate sulfate that is 2-acetamido-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. It is an amino disaccharide, a carbohydrate acid derivative, a member of acetamides and an oligosaccharide sulfate.
SMILES: CC1=CC(=CC(=C1)OC)OC
The molecule is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides.
SMILES: C[NH+](C)C
The molecule is an ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a trimethylamine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[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)C(=O)[O-])O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C[NH3+])O)O)O)O
The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
SMILES: C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32
The molecule is an angular ortho-fused polycyclic arene consisting of four fused benzene rings. It is an ortho-fused polycyclic arene and a member of tetraphenes.
SMILES: CC(C)(C=C)[C@]12C=C(C(=O)N\\3[C@@]1(NC(=O)/C3=C\\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
The molecule is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum. It has a role as a Penicillium metabolite. It is an organic heterotetracyclic compound, a member of imidazoles, a lactam, an enol and an indole alkaloid. It derives from a glandicoline B.
SMILES: [C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O
The molecule is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-).
SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
The molecule is a member of the class of imidazoles carrying dimethylsulfamyl, cyano, chloro and 4-tolyl substituents at positions 1, 2, 4 and 5 respectively. A fungicide used mainly for controlling Oomycete and Plasmodiophora diseases on potatoes and tomatoes. It is a skin and eye irritant and is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of imidazoles, an organochlorine compound, a nitrile, a member of sulfamides, a sulfonamide fungicide and an imidazole fungicide.
SMILES: C[C@H]1[C@@H]2C[NH+]3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of a tetrahydroalstonine.
SMILES: CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
The molecule is a mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. It derives from a D-glucopyranose.
SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)[NH3+]
The molecule is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of a D-phenylalanine. It is an enantiomer of a L-phenylalaninium.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It derives from a uracil.
SMILES: CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a beta-D-glucoside compound having a (3-methylbutanoyl)phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)N
The molecule is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine.
SMILES: C[C@H]1C(=O)[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)O
The molecule is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.