jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1CC2C(CC1CCCCCCCCOC(CO)CO)C3C2C4C3CC4
The molecule is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.
SMILES: C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O)O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is a conjugate base of a D-mannitol 1-phosphate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[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[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)O)O
The molecule is a nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O
The molecule is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE.
SMILES: CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.
SMILES: CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O
The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)F)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O
The molecule is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer.
SMILES: C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N
The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+).
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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).
SMILES: CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
The molecule is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an apoptosis inducer, an angiogenesis inhibitor and an antineoplastic agent. It is a conjugate acid of a lupulone(1-).
SMILES: CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)COC
The molecule is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It derives from a D-alanine. It is an enantiomer of a (S)-metalaxyl.
SMILES: CC(=O)OC1=CC=C(C=C1)/C=C/C=O
The molecule is a member of the class of cinnamaldehydes that is trans-cinnamaldehyde substituted by an acetoxy group at position 4. It is a member of cinnamaldehydes and a member of phenyl acetates.
SMILES: COC1=CC=C(C=C1)CN
The molecule is an aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is a primary amino compound, an aromatic ether and an aralkylamino compound.
SMILES: CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)O
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, a cinnamate ester and a tertiary alpha-hydroxy ketone.
SMILES: C[C@H](CCCC(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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
The molecule is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCCC(=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)CCCCCCC/C=C\\CCCCCCCC
The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-).
SMILES: C1=C(C(=C(C(=C1Cl)[O-])Cl)Cl)O
The molecule is a phenolate anion that is 2,3,5-trichlorobenzene-1,4-diol in which the hydroxy group that is ortho- to two chlorines has undergone deprotonation. The major species at pH 7.3. It is a conjugate base of a 2,3,5-trichlorobenzene-1,4-diol.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 40:4 in which the acyl groups specified at positions 1 and 2 are (7Z,10Z,13Z,16Z)-docosatetraenoyl and octadecanoyl respectively. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.
SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)(=O)O)C
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.
SMILES: C[C@@H](CSC(=O)C)C(=O)O
The molecule is a monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril. It is a monocarboxylic acid and a thioacetate ester.
SMILES: CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)F
The molecule is a steroid ester that is androst-4-en-17beta-yl propanoate substituted by an oxo group at position 3 and a fluoro group at position 17. It is a steroid ester, a 3-oxo-Delta(4) steroid and a fluorinated steroid. It derives from a testosterone.
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
The molecule is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+).
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
The molecule is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester.
SMILES: C(C[C@@H](C(=O)[O-])[NH3+])CNC(=O)N
The molecule is zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Daphnia magna metabolite. It is a tautomer of a L-citrulline.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
The molecule is a tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. It derives from a L-lysine, a L-serine and a L-tryptophan.
SMILES: C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O
The molecule is a monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol and an organic heterohexacyclic compound.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H]([C@H](CCCC(=O)O)O)O
The molecule is a leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene and a dihydroxyicosatetraenoic acid. It derives from an icosa-7,9,11,14-tetraenoic acid.
SMILES: CC1=CC=C(O1)/C=C\\2/CCN=C2
The molecule is a member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has a role as a mouse metabolite and a rat metabolite. It is a member of furans, an olefinic compound and a pyrroline.
SMILES: CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2/C(=C\\OC)/C(=O)OC)C(F)(F)F
The molecule is a member of pyrimidines, an organofluorine acaricide, a methyl ester, an enoate ester and an enol ether. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor.
SMILES: CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide and a substituted aniline.
SMILES: CC(C)C#C
The molecule is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne. It derives from a hydride of a but-1-yne.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)O
The molecule is an icosatetraenoic acid in which the four double bonds have Z configuration and are located at positions 5, 11, 14 and 17. It has a role as a plant metabolite. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. It derives from an oscr#27. It is a conjugate acid of an oscr#27-CoA(4-).
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@H]4[C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)O
The molecule is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O
The molecule is a 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4CO)O)C)C
The molecule is a 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol, a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
SMILES: C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O
The molecule is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate.
SMILES: C[C@H](CO)C1=CC2=C(C=C1)C=C(C=C2)OC
The molecule is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic.
SMILES: CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)C(=C4C=C5C(=CC([N+](=C5C=C4O3)CC)(C)C)C)C6=C(C=C(C=C6)C(=O)O)C(=O)O
The molecule is the meta-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, an organic heteropentacyclic compound, a xanthene dye and an organic cation.
SMILES: OP(=O)([O-])[O-]
The molecule is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-).
SMILES: CC(=CCC1=C(C=C2C(=C1[O-])C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone.
SMILES: CCCCC/C=C\\CC(/C=C/C=C\\CCCCC(=O)[O-])OO
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10-HPO(6,8,12)TrE.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)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)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
The molecule is a hexasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched pentasaccharide unit. It contains a beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a linoleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C
The molecule is a carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has a role as a plant metabolite. It is a carotenone, an enone, a diketone and a methyl ketone.
SMILES: CC(C)CCCCCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisooctadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisooctadecanoyl-CoA(4-).
SMILES: C/C/1=C\\CC/C(=C/CC2(CCC(C=C2CC1)(C)C)C)/C
The molecule is a bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.
SMILES: COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
The molecule is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a glycosyloxyflavone, a monohydroxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.
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)O)O
The molecule is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an enol, an indole alkaloid, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an olefinic compound.
SMILES: COS(=O)(=O)O
The molecule is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).
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]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N)N)O)CO)CO)O)O
The molecule is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).
SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2
The molecule is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic.
SMILES: C(=O)N
The molecule is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It derives from a formic acid. It is a tautomer of a formimidic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid.
SMILES: C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. It derives from a beta-D-glucose 6-phosphate(2-). It is a conjugate base of a salicin 6-phosphate.
SMILES: COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a peonidin 3-O-beta-D-glucoside.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)(C)C
The molecule is a hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is a hexadecanoate ester and a tert-butyl ester.
SMILES: C(CC=O)C[C@@H](C(=O)O)N
The molecule is an optically active form of allysine having L-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an allysine, a non-proteinogenic L-alpha-amino acid and an aminoadipate semialdehyde. It is a tautomer of a L-allysine zwitterion.
SMILES: C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)[O-]
The molecule is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-gluconic acid.
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)N)O)O
The molecule is the D-enantiomer of dopa. It is a dopa and a D-tyrosine derivative. It is an enantiomer of a L-dopa. It is a tautomer of a D-dopa zwitterion.
SMILES: C1[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
The molecule is a glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and a beta-D-xylose.
SMILES: COC1=C(C=C(C=C1)C[C@H]2COC([C@@H]2CC3=CC4=C(C=C3)OCO4)O)OC
The molecule is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibts histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol.