jablonkagroup/chebi_20 huggingface dataset:
SMILES: C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
The molecule is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic amine, an aromatic ether, a member of acrylamides, a N-acylpiperidine and a tertiary carboxamide.
SMILES: CCOC(=O)C(C1=CC=CC=C1)O
The molecule is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
SMILES: COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)O)O
The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols.
SMILES: CCOCCOCC(=O)O
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic acid.
SMILES: CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)O)OO
The molecule is a 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has a role as a mouse metabolite. It derives from an icosa-5,7,11,14-tetraenoic acid. It is a conjugate acid of a 9(S)-HPETE(1-). It is an enantiomer of a 9(R)-HPETE.
SMILES: C[C@H](CCCCC(=O)O)O
The molecule is a 6-hydroxyheptanoic acid that has R configuration at the chiral centre. It is an enantiomer of a (6S)-6-hydroxyheptanoic acid.
SMILES: CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCC
The molecule is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite.
SMILES: CC1=CC[C@@H]2[C@@]([C@H]1CO)(CCCC2(C)C)C
The molecule is a sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid, a primary alcohol, a member of octahydronaphthalenes and a homoallylic alcohol. It derives from a hydride of a drimane.
SMILES: C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N
The molecule is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.
SMILES: CC1=NC=C(C(=N1)N)COP(=O)(O)O
The molecule is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-).
SMILES: C1=CC(=CC(=C1)O)CC[NH3+]
The molecule is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine.
SMILES: C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 24-sulfate.
SMILES: CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl
The molecule is a hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It contains a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O
The molecule is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1).
SMILES: C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(C)(C)O)/C
The molecule is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has a role as a plant metabolite and a volatile oil component. It is a germacrane sesquiterpenoid and a tertiary alcohol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/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)-7-hydroxyhept-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 alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
The molecule is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphoserine(1-).
SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)O)O
The molecule is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has a role as an animal metabolite and a dye. It is a tetrahydroxyanthraquinone and a monocarboxylic acid. It is a conjugate acid of a kermesate.
SMILES: C1=CC(=CC=C1/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
The molecule is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a cis-4-coumaric acid.
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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O
The molecule is a linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCC(CO)O
The molecule is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
The molecule is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a gamma-lactone, a member of phenols and a carboxylic ester. It derives from a mycophenolic acid and a beta-D-glucuronic acid. It is a conjugate acid of a mycophenolic acid O-acyl-glucuronide(1-).
SMILES: C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)[O-])O)O)O
The molecule is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate.
SMILES: CC1=C(C(=O)C(CC1)C(C)C)O
The molecule is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol.
SMILES: [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O
The molecule is a carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-glucopyranuronic acid.
SMILES: [C@@H]1([C@@H](O1)C(=O)[O-])C(=O)[O-]
The molecule is dicarboxylate anion of trans-2,3-epoxysuccinic acid. It is a dicarboxylic acid dianion, an epoxide and a C4-dicarboxylate. It derives from a succinate(2-). It is a conjugate base of a trans-2,3-epoxysuccinic acid.
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)C3CCC(C3)C2=O)O)Cl
The molecule is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol.
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C=O
The molecule is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.
SMILES: CO[C@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O
The molecule is an organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a member of dioxanes, an ether and a methyl ester.
SMILES: C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is a formyltetrahydrofolic acid in which the formyl group is located at position 5. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formyltetrahydrofolate(2-).
SMILES: C/C=C(\\C)/C(=O)O[C@H]1CC(=C)C[C@@]2(C[C@@]([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)OC)O
The molecule is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid.
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
The molecule is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-).
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O1)O)O)O)O
The molecule is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 2',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide.
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O
The molecule is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1O)C(=O)O)O)O
The molecule is a carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is a carbohydrate acid derivative, an amino monosaccharide and a hexuronic acid derivative.
SMILES: CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C
The molecule is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt.
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N
The molecule is a derivative of streptidine having a phosphate group at the 6-position. It derives from a streptidine. It is a tautomer of a streptidine 6-phosphate zwitterion.
SMILES: CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone, a polyprenylhydroquinone and a member of hydroquinones.
SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)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)O)O)O)O)NC(=O)C)O
The molecule is an aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of a 3,22-dioxochol-4-en-24-oyl-CoA(4-).
SMILES: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O
The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol and an aromatic ketone.
SMILES: CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
The molecule is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor.
SMILES: C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O
The molecule is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate.
SMILES: CC(C)C[C@@H](C(=O)[O-])N
The molecule is the L-enantiomer of leucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a leucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-leucine. It is an enantiomer of a D-leucinate.
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)NCCCCCC(=O)O
The molecule is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organobromine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.
SMILES: CC1(C2=CC3=[N+](CCCC3=CC2=CC4=C1C=C(C=C4)N(C)C)CCCC(=O)O)C.[O-]Cl(=O)(=O)=O
The molecule is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+).
SMILES: C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)[O-])(C)C
The molecule is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone.
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C/C(=O)OC)/C=C/C=C(\\C)/C=C/C(=O)O
The molecule is a carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has a role as an antioxidant, an insulin-sensitizing drug, a biological pigment, an anti-inflammatory agent, a food colouring and an apoptosis inducer. It is a carotenoic acid, a dicarboxylic acid monoester and a methyl ester.
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)N)[N+](=O)[O-])O
The molecule is a 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a 3-nitrotyrosine, a D-tyrosine derivative and a D-alpha-amino acid. It is an enantiomer of a 3-nitro-L-tyrosine.
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C
The molecule is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.
SMILES: C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO
The molecule is a natural product found in Juglans sinensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O
The molecule is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid zwitterion.
SMILES: CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O
The molecule is the L-enantiomer of N-acetylcitrulline. It is a N-acetylcitrulline and a N-acetyl-L-amino acid. It derives from a L-citrulline. It is a conjugate acid of a N-acetyl-L-citrullinate.
SMILES: C1=CC=C(C=C1)CC=O
The molecule is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNC(=O)CCCC(=O)O)O)O)C(=O)O)O
The molecule is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.
SMILES: CC(C)NCC(COC1=CC=CC=C1CC=C)O
The molecule is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.
SMILES: CC(=CCCC1=COC=C1)C
The molecule is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a semiochemical, a metabolite and a fragrance. It is a member of furans and a monoterpenoid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-icosa-8,11,14-trienoic acid.
SMILES: CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and a methyl sulfide. It derives from a glutathionate(1-). It is a conjugate base of a S-methylglutathione zwitterion.
SMILES: C[C@@H](C(=O)O)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 the (S)-enantiomer of methylmalonyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-).
SMILES: C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]
The molecule is a nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic fungicide and a nitroaniline.