jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N)N
The molecule is a C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a C-nucleoside phosphate, an aromatic amine, a nitrile and a pyrrolotriazine. It derives from a GS-441524.
SMILES: CN1C=NC(=N)C2=C1N=CN2
The molecule is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.
SMILES: CCC(C)CCC(C)CCCCC(C)C
The molecule is an alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10. It has a role as a human metabolite. It derives from a hydride of a dodecane.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O
The molecule is a glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. It derives from a sphing-4-enine and a sphingosine.
SMILES: COC1=CC2=C(C=C1)N(C=C2CC(=O)NO)C(=O)C3=CC=C(C=C3)Cl
The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin.
SMILES: C(CP(=O)(O)O)O
The molecule is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C
The molecule is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a pregnane.
SMILES: C1=CC(=C(C(=C1)S(=O)(=O)O)O)O
The molecule is a dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of a 2,3-dihydroxybenzenesulfonate.
SMILES: CC1=CC(=CC=C1)C(=O)NCC(=O)O
The molecule is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine.
SMILES: C(CCCCCCCCCCO)CCCCCCCCCC(=O)O
The molecule is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 21-hydroxyhenicosanoate.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.
SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/OS(=O)(=O)[O-]
The molecule is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 5-oxo-ETE.
SMILES: C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)C
The molecule is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.
SMILES: C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O
The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has a role as an antimalarial, an antiplasmodial drug and a metabolite. It is an isoquinoline alkaloid, an aromatic ether, a member of naphthols, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.
SMILES: C1=CC=C2C(=C1)C(=C(S2)/C=C\\C(=O)C(=O)O)O
The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
The molecule is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin.
SMILES: CCCCCCCCCC=O
The molecule is a saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has a role as an antifungal agent, a fragrance and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
SMILES: C(CCC=O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 20-oxoleukotriene B4(1-).
SMILES: C1CC(OC1)C(Cl)Cl
The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.
SMILES: CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]
The molecule is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a palmitoleic acid.
SMILES: CC(C)C1=C(C2=C(C=C1)[C@@]3(CCC4=C([C@H]3CC2=O)COC4=O)C)O
The molecule is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone.
SMILES: C[C@@H](CCO)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C
The molecule is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and a primary alcohol.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O
The molecule is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a C17 sphingosine and a docosanoic acid.
SMILES: C[C@H](CCC(=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]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C
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 allodeoxycholic acid. It derives from an allodeoxycholic acid. It is a conjugate acid of an allodeoxycholoyl-CoA(4-).
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
The molecule is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside.
SMILES: CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a tetrol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
The molecule is a inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol and a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-).
SMILES: C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1
The molecule is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol.
SMILES: C1=CC=C(C(=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]
The molecule is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is a conjugate base of a 2',3,4-trihydroxy-trans-chalcone.
SMILES: C1CSC1
The molecule is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having palmitoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
SMILES: CC1=CCCC([C@@]12CC3=C4C2=C(C=C(C4=C(C5=C3[C@@H]([C@]6(CC(=O)C(=C([C@]6(C5=O)O)O)C(=O)N)O)O)O)O)OC)(C)C
The molecule is a tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has a role as an antimicrobial agent, a fungal metabolite, an EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor and an antineoplastic agent. It is an organic polycyclic compound, a polyketide, an enone, an enamide, an enol, a spiro compound, an aromatic ether, a polyphenol, an aromatic ketone, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a tertiary alpha-hydroxy ketone and a primary carboxamide.
SMILES: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC
The molecule is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin.
SMILES: [Li+].CC(=O)[O-]
The molecule is an acetate salt comprising equal numbers of acetate and lithium ions. It is an organic lithium salt and an acetate salt. It contains an acetate.
SMILES: CCC1(C(=O)NC(=O)NC1=O)CC
The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.
SMILES: CCC(=O)CO
The molecule is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol.
SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is a monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It has a role as an antioxidant, an antineoplastic agent, a plant metabolite and a tropomyosin-related kinase B receptor agonist. It is a monomethoxyflavone, a trihydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.
SMILES: C/C/1=C\\[C@H]([C@H]2[C@H](CC(=C)[C@H](CC1)O)OC(=O)C2=C)O
The molecule is a germacrane sesquiterpenoid found in Tanacetum vulgare, Anthemis altissima and Anthemis melanolepsis that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14. It has a role as a metabolite. It is a gamma-lactone, a diol, a germacrane sesquiterpenoid and an organic heterobicyclic compound.
SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O
The molecule is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
The molecule is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)OP(=O)(O)O)O)O)N
The molecule is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-).
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)C(=O)O)CCC4=CC(=O)C=C[C@]34C)O
The molecule is a steroid acid, a monocarboxylic acid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester derived from alpha-linolenic acid. It has a role as a plant metabolite and an insect attractant. It derives from an alpha-linolenic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC[C@H](CC(=O)O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from an ascr#10 and a (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of a bhas#10(1-).
SMILES: CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F3alpha.
SMILES: CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid.
SMILES: C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O
The molecule is a norlignan that is a derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has a role as a metabolite. It derives from an agatharesinol.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)O)N
The molecule is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus.
SMILES: CCC(/C=C/C1C2CC(C1/C=C/CCCCCCCCC(=O)OC)OO2)OO
The molecule is a lipid hydroperoxide that consists of 2,3-dioxabicyclo[2.2.1]heptane substituted by a 11-methoxy-11-oxoundec-1-en-1-yl and a 3-hydroperoxypent-1-en-1-yl groups at positions 5 and 6 respectively. It is a lipid hydroperoxide and a fatty acid methyl ester.
SMILES: C(CC(=O)[O-])CC(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@]([C@H]2O)(C(=O)O)O)[C@@H](CO)O)O)[C@@H](CO)O)O)O
The molecule is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides.
SMILES: C1(=O)NC(=NC(=O)N1)Cl
The molecule is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a chloro group at position 6. It is a chloro-1,3,5-triazine and a dihydroxy-1,3,5-triazine.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O
The molecule is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-glucose.
SMILES: C[C@@H]1C[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)[NH3+]
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.
SMILES: CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)OC)C
The molecule is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
SMILES: C(CCNCCCN)CN
The molecule is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+).
SMILES: C(/C(=C/[P+](=O)[O-])/C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid.
SMILES: C1CC(N=C1)C(=O)[O-]
The molecule is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid.
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.
SMILES: C[C@H](CC[NH3+])[C@H](C(=O)[O-])[NH3+]
The molecule is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine.
SMILES: C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O
The molecule is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platensimycin A1.
SMILES: C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1
The molecule is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-octadecenoyloxy]octadecanoate.
SMILES: C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
The molecule is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of uridine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azauridine. It is a conjugate acid of a 6-azauridine 5'-monophosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
The molecule is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside.