jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C
The molecule is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol.
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]5[C@@H](C[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allocholoyl-CoA.
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)O
The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an antigen. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate.
SMILES: B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O.Cl
The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+).
SMILES: CCC(CCCCCCC[C@@H]1CC[C@H]([C@H](N1)CO)O)O
The molecule is a piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has a role as a metabolite. It is a hydroxypiperidine and a piperidine alkaloid.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=C2C=CSC2=C1O)O)SC
The molecule is a 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of hydroquinones.
SMILES: C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)O
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, an acetate ester, an epoxide, a secondary alcohol and a macrocycle.
SMILES: C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2CO)(C)C
The molecule is a tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. It is a primary alcohol and a sesquiterpenoid. It derives from a pentalenene.
SMILES: CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4
The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.
SMILES: C1=CC=C(C=C1)CC(C(=O)O)[NH3+]
The molecule is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a phenylalanine.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.
SMILES: CC[C@H](C(=O)O)N
The molecule is an optically active form of alpha-aminobutyric acid having D-configuration. It is an alpha-aminobutyric acid and a D-alpha-amino acid. It is an enantiomer of a L-alpha-aminobutyric acid.
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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
The molecule is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.
SMILES: C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NP(=O)([O-])[O-]
The molecule is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N(omega)-phospho-L-arginine.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O
The molecule is a a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has a role as a metabolite and an antihypertensive agent. It is a gallate ester and a galloyl beta-D-glucose.
SMILES: CSCCCC(C(C(=O)O)O)C(=O)O
The molecule is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 3-(3-methylthio)propylmalate(2-).
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O
The molecule is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: C([C@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)(O)O
The molecule is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).
SMILES: C1=CC(=O)C(=O)C=C1CCN
The molecule is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-aminoethyl group. It has a role as a metabolite. It is a primary amino compound and a member of 1,2-benzoquinones. It derives from a 1,2-benzoquinone.
SMILES: C[C@H](CC[C@@]1(CC[C@@]2(C(=C1)C=C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@H]([C@@]4(C)CO)O)O)C)C)C)C(=O)O)C(=O)C
The molecule is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid, a triol and an oxo monocarboxylic acid.
SMILES: CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is a conjugate base of a (R)-imazapyr. It is an enantiomer of a (S)-imazapyr(1-).
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
SMILES: CC(=O)OC1=CC2=C(S1)CC[NH+](C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4
The molecule is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-prasugrel. It is an enantiomer of a (S)-prasugrel(1+).
SMILES: CCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
The molecule is a sphingoid that is the C14-analogue of sphingosine. It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphingosine(1+).
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C)O
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17-hydroxypregnenolone 3-sulfate. It is a conjugate base of a 17-hydroxypregnenolone 3-sulfate.
SMILES: COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=C(C4=CC=CC=C4N3)C=O
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6([C@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)OC)C=C
The molecule is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.
SMILES: CCC/C=C\\C=C/CCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10E,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10E,12Z)-hexadecadienoyl-CoA.
SMILES: CCCCCCCCCCCCOCC(=O)COP(=O)(O)O
The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as dodecyl It is a conjugate acid of a 1-dodecylglycerone 3-phosphate(2-).
SMILES: CC[N+](CC)(CC)CC.[Cl-]
The molecule is a quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a quaternary ammonium salt and an organic chloride salt. It contains a tetraethylammonium.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OCC(CO)O
The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a glycerol and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
SMILES: CC(=C)CSC1=NC2=C(C3=CC=CC=C3N2)N=N1
The molecule is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organic sulfide.
SMILES: CN1CCCC2=CC=CC=C21
The molecule is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine.
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
The molecule is a thiamine phosphate having an O-triphosphate moiety. It has a role as a mouse metabolite. It is a conjugate acid of a thiamine(1+) triphosphate(1-) and a thiamine(1+) triphosphate(4-).
SMILES: C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O
The molecule is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a benzoate ester, a cholestanoid, a steroid saponin and a 17-hydroxy steroid. It derives from a 3,4-dimethoxybenzoic acid.
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a genistein 7-O-beta-D-glucoside.
SMILES: O[As](=O)([O-])[O-].[Na+].[Na+]
The molecule is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-).
SMILES: C1COCCN1[C@@H]2[C@H]([C@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)O
The molecule is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have R-, R- and S-configuration respectively. It is a conjugate acid of a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848.
SMILES: CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)C2=CC=CO2
The molecule is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has R configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a D-alanine derivative. It is an enantiomer of a (S)-furalaxyl.
SMILES: C1(=NC(=NN1)N)N
The molecule is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine.
SMILES: C[C@@H]1C(=O)[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
The molecule is dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose.
SMILES: CCCCCC(CC(=O)[O-])O
The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 3-hydroxyoctanoic acid.
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO)O
The molecule is a triterpenoid saponin that is the monosaccharide derivative of (3beta,6beta)-3,6,23-trihydroxyolean-12-en-28-oic acid. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a beta-D-glucoside, a monosaccharide derivative, a carboxylic ester and a triol. It derives from a hydride of an oleanane.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6([C@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C
The molecule is the 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.
SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]
The molecule is a monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a carminic acid.
SMILES: [2H][C@@](C(=O)O)(C([2H])([2H])[2H])N
The molecule is a deuterated compound that is L-alanine in which the alpha-hydrogen and the three methyl hydrogens are replaced by deuterium. It is a L-alpha-amino acid, an alanine and a deuterated compound.
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]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)N3)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
SMILES: C1C=C[C@@H]([C@@H](C1=O)N)C(=O)O
The molecule is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
SMILES: C1C[C@H](N(C1)C(=O)CNC(=O)C[NH3+])C(=O)[O-]
The molecule is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Pro.
SMILES: O=[Ce]=O
The molecule is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-).
SMILES: COC1CCC(CC1)C(=O)NC2=NC=CC(=C2)C3=CC(=NC=C3)NC4=CC=C(C=C4)F
The molecule is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid.
SMILES: C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)[O-])[O-])C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)[O-])[O-])C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)[O-])[O-])C.[Fe+3]
The molecule is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin.
SMILES: CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)CC3=C(C(=C(N3)/C=C/4\\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)/C=C/6\\C(=C(C(=O)N6)C=C)C
The molecule is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has a role as a human metabolite. It is a conjugate base of a bis(beta-glucosyluronic acid)bilirubin.
SMILES: C1=CC2=C(C(=C1)Cl)SC=C2CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
The molecule is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has a role as an antibacterial drug, a non-steroidal anti-inflammatory drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antipruritic drug. It is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole.
SMILES: CC(C(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.
SMILES: C[C@@H](C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O
The molecule is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is an organophosphate oxoanion and a ribitol phosphate. It is a conjugate base of a F420-0.
SMILES: C[C@](CO)([C@H](COC(=O)/C=C/C1=CC(=C(C=C1)OC[C@](C)([C@@H](CO)O)O)O)O)O
The molecule is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has a role as a metabolite and a drug. It is a polyol and a cinnamate ester. It derives from a trans-caffeic acid.