mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. It contains an amoxicilloyl group. It derives from an amoxicillin.
The molecule <smiles>CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> is an emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide.
The molecule <smiles>C1=C(NC(=O)C(=C1[O-])/C=C/C(=O)C(=O)O)C(=O)O</smiles> is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)OC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-methoxybenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is adenosine 5'-monophosphate(2-). Its functional parent is O-methylsalicylate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O</smiles> is an organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group. Its functional parent is 2-(alpha-D-mannosyl)-D-glycerate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC[C@H](N1CCCC1=O)C(N)=O</smiles> is A pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>C(CC(=O)CC(=O)O)CC(=O)O</smiles> is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid.
The molecule <smiles>[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond. It is also related to or classified as dipeptide .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4CC=CCC4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of cyclohex-1,4-dienecarboxyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCN[C@@H](CC(N)=O)C(O)=O</smiles> is an optically active form of N-ethylasparagine having L-configuration.  It is also related to or classified as N-ethylasparagine . It is also related to or classified as L-asparagine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H](CC(=O)NC(=O)C1=COC(=CC1=O)CC2=CC=CC=C2)C(=O)O</smiles> is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.
The molecule <smiles>OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a conjugate acid of 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate. It is also related to or classified as dicarboxylic acid, bridged compound.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O</smiles> is a steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has a role as a metabolite. It is a cardenolide glycoside, a digitoxoside, a monosaccharide derivative and a steroid saponin. It derives from a digoxigenin.
The molecule <smiles>NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O</smiles> is A pyridinium ion obtained by formal condensation of four molecules of lysine. It has the role of biomarker. It is also related to or classified as pyridinium ion, lysine derivative.
The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.
The molecule <smiles>OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F</smiles> is A BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as monocarboxylic acid, BODIPY dye.
The molecule <smiles>CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1</smiles> is A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent.  It is an inhibitor of the BMK1 kinase pathway. It has the role of protein kinase inhibitor. It is also related to or classified as pyrimidobenzodiazepine.
The molecule <smiles>CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C</smiles> is A carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of cholinergic drug. It has the role of neuroprotective agent. It is also related to or classified as carbamate ester, tertiary amino compound.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid.
The molecule <smiles>CO/C=C(\\C1=CC=CC=C1COC2=C(C=C(C=C2)C(F)(F)F)Cl)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule <smiles>[H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C</smiles> is A sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as alicyclic compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)O</smiles> is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
The molecule <smiles>OC(=O)CCC(O)=O.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> is A succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as succinate salt.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O</smiles> is A branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis. It has the role of epitope. It is also related to or classified as oligosaccharide .
The molecule <smiles>CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of rivastigmine. It is a conjugate acid of rivastigmine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCC/C=C\\CCCCCCCC(=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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z)-pentadecenoyl-CoA. It is a conjugate base of a (9Z)-pentadecenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\C=C1/[C@@H](C\C=C/CCCCC)C=CC1=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and epoxyisoprostanoyl groups at the 1- and 2-positions respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>CC(=O)NCCCNCCCCNCCCN</smiles> is an acetylspermine carrying an acetyl group at position N(1). It has a role as a human metabolite. It is a member of acetamides and an acetylspermine. It is a conjugate base of a N(1)-acetylsperminium(3+).
The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C</smiles> is A tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of cholinergic drug. It has the role of neuroprotective agent. It is also related to or classified as tartrate salt.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-mannose and a D-galactopyranose.
The molecule <smiles>[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is a conjugate acid of 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>CC(C)C[C@H](CN)CC(O)=O</smiles> is A gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has the role of anticonvulsant. It has the role of calcium channel blocker. Its functional parent is gamma-aminobutyric acid. It is also related to or classified as gamma-amino acid.
The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@@H]4[C@@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>CCCC[N+]1(C)OI([O-])(=O)c2ccccc12</smiles> is A benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position. It is also related to or classified as benziodoxazole.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue.  It is a partial structure of chlamydial lipopolysaccharide (LPS). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O</smiles> is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has the role of trypanocidal drug.   It is also related to or classified as organofluorine compound . It is also related to or classified as oxolanes, aromatic ether, N-arylpiperazine, conazole antifungal drug, triazole antifungal drug, triazoles.
The molecule <smiles>CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl</smiles> is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-beta-D-galactosaminide having a methyl substituent at the anomeric position. It is also related to or classified as N-acetyl-alpha-D-galactosaminide .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 6 of the galactosyl ring has been glycosylated by a beta-D-galactopyranosyl group. It is a trisaccharide, a D-glucoside and a beta-D-galactoside. It derives from a beta-(1->6)-galactobiose and a lactose.
The molecule <smiles>COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1</smiles> is A phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. Its functional parent is resorcinol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O</smiles> is A quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has the role of diuretic. It has the role of antihypertensive agent. It has the role of ion transport inhibitor. It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as quinazolines.
The molecule <smiles>C(CC(C(=O)O)N)CC(=O)O</smiles> is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-).
The molecule <smiles>N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is the open-chain form of D-galactosamine. Its functional parent is aldehydo-D-galactose. It is also related to or classified as D-galactosamine.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP(O)(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of 4-phosphoerythronic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythronic acid. It is a conjugate acid of a 4-O-phosphonato-D-erythronate(3-). It is an enantiomer of a 4-phospho-L-erythronic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O</smiles> is an N-acetyl-alpha-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as N-acetyl-alpha-D-galactosaminide .
The molecule <smiles>C1=CC=C(C=C1)O</smiles> is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C12=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose formed by a beta-(1->4)-linkage between D-mannose and D-glucose. It has the role of bacterial metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C/CCO)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. It is a hydroxy fatty acyl-CoA, a homoallylic alcohol and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a 6-hydroxyhex-3-enoic acid.
The molecule <smiles>OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O</smiles> is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is also related to or classified as dicarboxylic acid anion.
The molecule <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]2C(=O)O)O)O)O)OC)O)NC(=O)C</smiles> is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. It derives from a beta-D-glucuronic acid.
The molecule <smiles>CNCCCCC(N)C(O)=O</smiles> is A lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is also related to or classified as lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)CO</smiles> is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1</smiles> is the Z (syn) isomer of testosterone-3-CMO-Hist. It is also related to or classified as testosterone-3-CMO-Hist .