jablonkagroup/chebi_20 huggingface dataset:
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/C2=C(CCCC2(C)C)C)\\C)\\C)/C)/C
The molecule is a cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has a role as a biological pigment, a provitamin A, a plant metabolite, a human metabolite, a mouse metabolite, a cofactor and an antioxidant. It is a cyclic carotene and a carotenoid beta-end group.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 12-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 12-PAHSA(1-).
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([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)O)O)O
The molecule is a dTDP-D-fucose(2-) in which the anomeric centre of the fucose fragment has alpha-configuration. It is a conjugate base of a dTDP-alpha-D-fucose.
SMILES: C1=NNC2=C1C(=O)NC(=O)N2
The molecule is a pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a drug metabolite.
SMILES: C(CCCC(=O)O)CCC(CC(=O)O)O
The molecule is an alpha,omega-dicarboxylic acid that is decanedioic (sebacic) acid carrying a hydroxy substituent at position 3. It has a role as a human urinary metabolite. It is an alpha,omega-dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a sebacic acid. It is a conjugate acid of a 3-hydroxysebacate and a 3-hydroxysebacate(2-).
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC
The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a cardiolipin and a tetradecanoate ester.
SMILES: C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C1=C(CCCC1(C)C)CO
The molecule is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-18-hydroxyretinoate.
SMILES: CCCCCCCCCC(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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methyldodecanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methyldodecanoyl-CoA(4-).
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[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)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 3 of the glucosamine. Corresponds to a partial structure of blood group A type 2 oligosaccharide. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: C(/C=C\\C(=O)C(=O)O)C(=O)O
The molecule is 2-Oxohex-3-enedioic acid in which the C=C double bond has Z configuration. It is a conjugate acid of a (3Z)-2-oxohex-3-enedioate.
SMILES: C[C@@H]1[C@H](C[C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O)C)CO)O)O[C@@H]8[C@H](C[C@@H]([C@H](O8)C)O)O)CO)O)C)CO)O)O)O
The molecule is a branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis. It has a role as an epitope.
SMILES: C1=NC(=C(C(=N1)N)NC=O)N
The molecule is a member of the class of aminopyrimidines that is 4,6-diaminopyrimidine bearing an additional formamido substituent at position 5. A DNA lesion formed when DNA exposed to ionising radiation. It is an aminopyrimidine and a formamidopyrimidine.
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)NC(=O)C)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.
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]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O
The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoorientin.
SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
The molecule is a benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-kappaB activation. It is also a dual inhibitor of acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has a role as a plant metabolite, an acyl-CoA:cholesterol acyltransferase 2 inhibitor, a NF-kappaB inhibitor, an antineoplastic agent, an apoptosis inducer, a neuroprotective agent and an anti-inflammatory agent. It is a benzochromene, a methyl ester and a member of phenols.
SMILES: CC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O
The molecule is an N-acyl-L-alpha-amino acid that is N-acetylmethionine where the sulfur is oxidised to the corresponding sulfone. It is a N-acyl-L-alpha-amino acid, a L-methionine derivative, a sulfone and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetylmethionine sulfone(1-).
SMILES: C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)O
The molecule is a member of the class of isochromanes that is 1,5,6,7-tetrahydro-8H-isochromen-8-one substituted by hydroxy groups at positions 6 and 7, a methyl group at position 7 and a penta-1,3-dien-1-yl moiety at position 3. Isolated from the fermentation broth of Trichoderma harzianum, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a member of isochromanes, an enone, a diol, an aromatic ketone and a tertiary alpha-hydroxy ketone.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as behenoyl (docosanoyl). It derives from a docosanoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 34:1 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It is a phosphatidylcholine 34:1 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
SMILES: CC/C=C/C=C\\C/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having (2E,5Z,7E)-decatrienoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
SMILES: C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)[O-])Cl)Cl.[Na+]
The molecule is the sodium salt of sulcofuron. It has a role as an epitope. It is an organochlorine insecticide, an organic sodium salt and a member of ureas. It contains a sulcofuronate.
SMILES: C(C=O)N
The molecule is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an omega-aminoaldehyde and an amino aldehyde. It is a conjugate base of an ammonioacetaldehyde.
SMILES: C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]
The molecule is an organic bromide salt and an azabicycloalkane. It has a role as a muscarinic antagonist, an anti-ulcer drug and an antispasmodic drug.
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[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)O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino tetrasaccharide comprised of an L-alpha-fucosyl residue linked (1->3) to the GlcNAc residue of alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC=C(C(=C1)C(=O)[O-])[N+]#N
The molecule is the aromatic diazonium ion that is diazotised 2-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.
SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])N)N
The molecule is a member of the class of amino-nitrotoluenes that is 2,4-diaminotoluene bearing a nitro substituent at position 6. It has a role as a xenobiotic metabolite.
SMILES: CN(C)C1=CC=C(C=C1)C2=C(C(=C3C=CC(=[N+](C)C)C=C3)C2=O)[O-]
The molecule is a squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring. It has a role as a squaraine dye and a fluorochrome. It is a dimethylaniline and a squaraine.
SMILES: CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3C[C@]([C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)OC=O)(C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C
The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a formate ester.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z)-hexacosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (17Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoyl-CoA(4-).
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\\[C@@H](COC3=O)O)(C)CO)O
The molecule is a labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has a role as a metabolite, an anti-inflammatory drug, an anti-HIV agent and an antineoplastic agent. It is a gamma-lactone, a primary alcohol, a secondary alcohol, a labdane diterpenoid and a carbobicyclic compound.
SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
The molecule is a purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and an inosine phosphate. It is a conjugate acid of an IMP(2-).
SMILES: CCCCCCCCC(CO)O
The molecule is a glycol that is decane bearing two hydroxy substituents located at positions 1 and 2. It has a role as an anti-inflammatory agent, an antioxidant and a human metabolite. It is a glycol and a volatile organic compound. It derives from a hydride of a decane.
SMILES: CC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O
The molecule is a 5(),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid in which the 18-hydroxy group has S-configuration. It has a role as a human metabolite. It is a conjugate acid of a 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and gondoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an (11Z)-icos-11-enoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
The molecule is ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.
SMILES: CC1=NC=C(C(=N1)N)CO
The molecule is an aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an aminopyrimidine and an aromatic primary alcohol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[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,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-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,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA.
SMILES: C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F
The molecule is a fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. It has a role as an ultrasound contrast agent. It is a gas molecular entity, a fluorocarbon and a fluoroalkane.
SMILES: CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=C3C(=C2)C=C(O3)/C=C/4\\C(=O)NC(=S)N4)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
The molecule is a 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively. It has a role as a fluorochrome.
SMILES: CC1=CC(=O)/C(=C\\O)/C2=C1C(=O)OC3=C(/C(=C(/C=C(C)C)\\O)/C(=O)C=C3O2)C
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 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial, antimycobacterial and cytotoxic activities. It has a role as a Chaetomium metabolite, an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a member of depsidones, an organic heterotricyclic compound, a polyphenol, an enone, an aldehyde and an aromatic ketone.
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO
The molecule is a docosanoid anion that is the conjugate base of (17S)-HPDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.
SMILES: CSCCCC/C=N/O
The molecule is a 5-(methylsulfanyl)pentanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 5-(methylsulfanyl)pentanal oxime.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
The molecule is an organosulfonate salt obtained by combining equimolar amounts of (S)-tosufloxacin and 4-toluenesulfonic acid. It contains a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin tosylate.
SMILES: CC1=[N+](C2=CC=CC=C2C(C1O)(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-]
The molecule is a member of the class of quinoline N-oxides that is 2-methyl-1-oxo-4-3,4-dihydroquinoline-3,4-diol carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, a tertiary alcohol, a secondary alcohol and an olefinic compound.
SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C
The molecule is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a pyridinium ion and a tertiary amine.
SMILES: CCCCCCCCC(C)OC(=O)CC
The molecule is a propanoate ester obtained by the formal condensation of propionic acid with decan-2-ol. It has a role as a metabolite.
SMILES: COC1=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O
The molecule is an organic cation obtained by protonation of the secondary amino group of 4'-O-methylnorbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4'-O-methylnorbelladine.
SMILES: CC1=C(C(=CC=C1)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4
The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a member of pyridines, a N-acylpiperidine, a member of isoxazoles, an aromatic ether and an aromatic amide.
SMILES: C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5
The molecule is a member of the class of a xanthenes that is 9H-xanthene substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. Isolated from the roots of Uvaria acuminata, it exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of dihydrochalcones, a polyphenol and a member of xanthenes.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N
The molecule is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-histidine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: C(CC(=O)O)C(/C=C(/C(=O)O)\\O)O
The molecule is a heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions. It is a conjugate acid of a 2,4-dihydroxyhept-2-enedioate. It is a tautomer of a 4-hydroxy-2-oxoheptanedioic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCCC[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,13Z)-3-hydroxydocosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z)-3-hydroxydocosenoyl-CoA.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC=O
The molecule is a glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a tetrasaccharide derivative.
SMILES: CCN(CC)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+]
The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and diethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Celestin blue B'.
SMILES: CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)O
The molecule is a cysteine derivative that is the S-(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a N-acetyl-amino acid, a phenoxazine, an arenecarbaldehyde and a L-cysteine derivative. It is a conjugate acid of a grixazone A(1-).
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)OS(=O)(=O)O)OS(=O)(=O)O)O)O
The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.
SMILES: C1CC[NH+]=C(C1)NCC2=CC=C(C=C2)N
The molecule is a carboxamidinium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position. It has a role as an epitope.
SMILES: C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O
The molecule is a member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has a role as a phytoestrogen and a plant metabolite. It is a member of coumestans and a delta-lactone.
SMILES: C(CCCCCC(=O)O)CCCCC=O
The molecule is an omega-oxo fatty acid that is dodecanoic acid carrying an oxo group at position 12. It is an omega-oxo fatty acid, an oxo monocarboxylic acid, a medium-chain fatty acid and an aldehydic acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-oxododecanoate.
SMILES: C1=CC(=C(C=C1O)C(=O)CCN)N
The molecule is a hydroxykynurenamine where the hydroxy group is located at the 5-position. It has a role as a mouse metabolite. It is a conjugate base of a 5-hydroxykynurenaminium(1+).
SMILES: CO/C(=N/S(=O)(=O)C1=CC=C(C=C1)N)/[O-]
The molecule is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is a conjugate base of an asulam.
SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
The molecule is a nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has a role as an antineoplastic agent, a plant growth regulator and a plant metabolite. It is a nucleoside analogue and a N-ribosyl-N(6)-isopentenyladenine. It derives from an adenosine.
SMILES: CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)OC)C
The molecule is a butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.