jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).
SMILES: CCN(CCO)CCCl
The molecule is a tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. It is a tertiary amino compound, a primary alcohol and an organochlorine compound. It derives from an ethanolamine.
SMILES: CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1
The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
SMILES: CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O
The molecule is a member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin C2(1-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)N
The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).
SMILES: C[C@@H](CC(=O)CC(=O)O)N
The molecule is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.
SMILES: CC1([C@H]2CC[C@H](C2)C1=C)C
The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.
SMILES: CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCC(=O)OC)O.[Cl-]
The molecule is the hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has a role as an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains an esmolol.
SMILES: C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).
SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C[NH3+]
The molecule is a peptide anion that is the conjugate base of Gly-Glu, obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group. It is a conjugate base of a Gly-Glu.
SMILES: CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31
The molecule is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.
SMILES: CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
The molecule is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)[O-])N
The molecule is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CN
The molecule is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])[O-])O
The molecule is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.
SMILES: C1CN1
The molecule is a saturated organic heteromonocyclic parent, a member of aziridines and an azacycloalkane. It has a role as an alkylating agent. It is a conjugate base of an aziridinium.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)/C(=C/C)/C)COC(=O)C)(CCl)O
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.
SMILES: C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl
The molecule is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is an organochlorine compound, an indolocarbazole, a N-glycosyl compound and an organic heterohexacyclic compound.
SMILES: C(C(=O)C(=O)O)(C(=O)O)O
The molecule is an oxo dicarboxylic acid, a C4-dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a succinic acid. It is a conjugate acid of a 2-hydroxy-3-oxosuccinate(2-).
SMILES: C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O
The molecule is a carboxyalkyl phosphate and a carboxyalkanesulfonic acid. It derives from a rac-lactic acid. It is a conjugate acid of a (2R)-2-O-phosphonato-3-sulfonatolactate(4-).
SMILES: CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])[NH3+])C
The molecule is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is a tautomer of a discadenine.
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]
The molecule is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.
SMILES: C([C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O
The molecule is a 2-oxo monocarboxylic acid anion. It derives from a L-idonate and a L-gulonate. It is a conjugate base of a 2-dehydro-L-idonic acid.
SMILES: C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C
The molecule is a guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a peroxol and a guaiane sesquiterpenoid.
SMILES: C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI
The molecule is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.
SMILES: CCC(C)(C)O
The molecule is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol.
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)[NH3+])O
The molecule is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
The molecule is a wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. It derives from an elaidic acid and a hexadecan-1-ol.
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=C(NC5=CC=CC=C54)O
The molecule is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.
SMILES: C(C(=O)O)N(CC(=O)O)CC(=O)O
The molecule is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.
SMILES: CC(=[NH+]CCCC[C@@H](C(=O)O)[NH3+])N
The molecule is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine It is an alpha-amino-acid cation and a carboxamidinium ion. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.
SMILES: [C-]#N.[C-]#[O+].[C-]#[O+].[Fe]
The molecule is an iron coordination entity consisting of two carbonyl and one cyano group coordinated to a central iron atom. The product of HydG, which is then passed onto HydE and HydF to form the H-cluster of the [FeFe]-hydrogenase enzymes. It is a metal carbonyl and an iron coordination entity.
SMILES: C1CC(C=CC1CC(C(=O)O)N)O
The molecule is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a secondary alcohol and a non-proteinogenic alpha-amino acid. It is a tautomer of a tetrahydrotyrosine zwitterion.
SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O
The molecule is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.
SMILES: CN1C=C(N=C1)CC(=O)O
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has a role as a metabolite and a GABA agonist. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a 1-methyl-4-imidazoleacetate.
SMILES: CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O
The molecule is a hydroxypolyether in which a hydroxy-poly(propylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. In the diagram, a + b + c + d ~ 5. It has a role as a crystallisation adjutant.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)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 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)N)N
The molecule is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-glutamine derivative and an amino acid amide.
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
The molecule is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It derives from a butyrate. It is a conjugate base of a carnitinium.
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O
The molecule is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. It is a dimethoxybenzene, a monosaccharide derivative, a methoxycinnamic acid and a beta-D-glucoside. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O
The molecule is a branched amino tetrasaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->3) and (1->4), with an alpha-L-fucose residue linked (1->3) to the N-acetyl-D-glucosamine at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
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/C2=C(C(=O)CCC2(C)C)C)/C)/C
The molecule is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a bacterial metabolite, a marine metabolite, an animal metabolite and a cofactor. It derives from a hydride of a beta-carotene.
SMILES: C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3
The molecule is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.
SMILES: C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has a role as an alkylating agent, a bacterial xenobiotic metabolite and a mouse metabolite. It is an organochlorine compound and a S-substituted glutathione. It is a conjugate acid of a S-(chloromethyl)glutathione(1-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
The molecule is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.
SMILES: COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)OC)O)O
The molecule is a member of the class of hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a member of hydroquinones.
SMILES: C1CCN(CC1)CC[C@](C2CCCC2)(C3=CC=CC=C3)O.Cl
The molecule is the hydrochloride salt of (S)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (S)-cycrimine. It is an enantiomer of a (R)-cycrimine hydrochloride.
SMILES: C[NH+](C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O
The molecule is an organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O
The molecule is a trehalose mycolate compound consisting of two C58 mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. A mycobacterial cell wall glycolipid. It has a role as a bacterial metabolite and an antineoplastic agent. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O
The molecule is a branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a.
SMILES: CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O
The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.
SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N
The molecule is a member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene, a member of acetamides and an aromatic amide.
SMILES: CCS[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C
The molecule is a heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli It has a role as an Escherichia coli metabolite. It is a heterodetic cyclic peptide, a dithioacetal and a monohydroxyquinoline.
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It is a pyrrolopyrimidine, a N-acylpiperidine, a nitrile and a tertiary amino compound.
SMILES: CCCC/C=C\\CCCCCCCC(=O)N
The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of myristoleic acid with ammonia. It derives from a myristoleic acid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It derives from a tetradecanoic acid.
SMILES: C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\CC(OC)(C)C)/C)/C)/C)\\C)\\C)/C=C/CC(OC)(C)C
The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has a role as a bacterial metabolite.
SMILES: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is an oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanin.
SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)[O-]
The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin.
SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(C2)O
The molecule is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of a tropine.
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O
The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).
SMILES: CCCCCCCCCCC/C=C\\CCCCC(=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 octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a petroselinic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O
The molecule is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.