jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC2=C(C=C1Cl)NC=C2CC(C(=O)O)N
The molecule is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=C4C(=NN3)C(=NC=N4)N)O)OP(=O)(O1)O
The molecule is a nucleoside 3',5'-cyclic phosphate derived from formycin A. It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide, a C-glycosyl compound and a pyrazolopyrimidine. It derives from a formycin A.
SMILES: CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)C(F)(F)F
The molecule is an N-acylpiperidine that is N-acetyl 4-(1,3-thiazol-2-yl)piperidine in which the thiazole ring is substituted at position 4 by a 5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl group and in which one of the hydrogens of the acetyl group is replaced by a 5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl group. It is a N-acylpiperidine, a member of 1,3-thiazoles, a member of pyrazoles, an organofluorine compound, an isoxazoline and a tertiary carboxamide.
SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It derives from a pyraflufen.
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)Cl)C)F
The molecule is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a primary alpha-hydroxy ketone.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3
The molecule is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and a photosensitizing agent. It contains a meso-tetrakis(N-methyl-4-pyridyl)porphine(4+).
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCCCC(=O)OC)C)NC=O)O)C)NC=O)O)O)NC=O
The molecule is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.
SMILES: C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid.
SMILES: CCCCC(=O)C1CCCC=C1C(=O)O
The molecule is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is an oxo carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid, a ketone and a cyclohexenecarboxylic acid.
SMILES: CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3.C/C(=C/C(=O)C)/O.[Ir]
The molecule is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an organoiridium compound and an iridium coordination entity.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (16R)-16-hydroxymargaric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (16R)-16-hydroxymargaric acid. It is a conjugate acid of an ascr#30(1-).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
The molecule is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate It is a conjugate base of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate.
SMILES: CCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydecanoic acid. It is a conjugate acid of a 2-hydroxydecanoyl-CoA(4-).
SMILES: C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
The molecule is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It derives from a daidzein.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)[O-]
The molecule is a methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid.
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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O
The molecule is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-D-Glcp-(1->3)-D-Galp.
SMILES: CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
The molecule is the 21-O-hexanoyl derivative of hydrocortisone. It is a cortisol ester, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a hexanoate ester, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a cortisol. It derives from a hydride of a pregnane.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an (11Z,14Z)-icosadienoic acid.
SMILES: COC1=C(C=CC(=C1)C=O)O
The molecule is a member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has a role as a plant metabolite, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
The molecule is a cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7beta-hydroxy-3,12-dioxo-5beta-cholanic acid.
SMILES: C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
The molecule is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an opioid analgesic. It is a morphinane alkaloid and a tartrate salt. It contains a butorphanol.
SMILES: CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC
The molecule is a sulfonamide resulting from the formal condensation of p-methoxybenzenesulfonic acid with the anilino nitrogen of 2-(aminomethyl)-N-(2-hydroxyethyl)aniline in which the hydrogens of the primary amino group have been replaced by methyl and p-chlorocinnamyl groups. KN-93 is a selective inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a sulfonamide, a tertiary amino compound, a primary alcohol, a member of monochlorobenzenes and a monomethoxybenzene.
SMILES: CC(=O)N/C=C(/CC(=O)[O-])\\C(=O)[O-]
The molecule is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is a conjugate base of a 2-(acetamidomethylidene)succinic acid.
SMILES: C1=CC(C(C(=C1)C(=O)[O-])[NH3+])O
The molecule is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid.
SMILES: CCCCCCCCC/C=C\\C=C\\C(=O)CCCC(=O)O
The molecule is an octadecanoid that is (6E,8Z)-octadecadienoic acid carrying an additional oxo substituent at position 5. It has a role as a human metabolite. It is an enone, an octadecanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid.
SMILES: CCCCC/C=C\\C=C\\C(C/C=C\\CCCCCCC(=O)[O-])OO
The molecule is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO
The molecule is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has a role as an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor, a bacterial metabolite, an antibiotic insecticide and an animal metabolite. It is an amino cyclitol and a secondary amino compound. It derives from a validamine. It is a conjugate base of a validoxylamine A(1+).
SMILES: C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54
The molecule is a piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. It has a role as a psychotropic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It is a member of piperazines, an organochlorine compound, a member of indolones and a 1,2-benzisothiazole.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-diarachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-diarachidonoyl-sn-glycero-3-phosphate.
SMILES: CCCC/C=C\\C/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
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 (9Z,12Z)-heptadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-heptadecadienoyl-CoA(4-).
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(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)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 3beta-hydroxychol-5-en-24-oic acid. It is a conjugate acid of a 3beta-hydroxychol-5-en-24-oyl-CoA(4-).
SMILES: C(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCO
The molecule is an omega-hydroxy fatty acid that is the 32-hydroxy derivative of dotriacontanoic acid. It is an omega-hydroxy-ultra-long-chain fatty acid and a straight-chain fatty acid. It derives from a dotriacontanoic acid. It is a conjugate acid of an omega-hydroxydotriacontanoate.
SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by methoxy groups at positions 3 and 5 and hydroxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
SMILES: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
The molecule is the glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monomethoxyflavone, a monohydroxyflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from an oroxylin A. It is a conjugate acid of an oroxylin A 7-O-beta-D-glucuronate.
SMILES: CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3
The molecule is a member of the class of phenylureas that is urea in which one of the amino groups has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group while the other has been substituted by a phenyl group substituted at the para- position by an imidazo[2,1-b][1,3]benzothiazol-2-yl group that, in turn, is substituted at position 7 by a 2-(morpholin-4-yl)ethoxy group. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a benzoimidazothiazole, a member of morpholines, a member of isoxazoles and a member of phenylureas.
SMILES: C([C@@H](C(=O)O)N)NC(=O)/C=C/C(=O)O
The molecule is an L-alanine derivative obtained by formal condensation of one of the carboxy groups of fumaric acid with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a dicarboxylic acid monoamide, a non-proteinogenic L-alpha-amino acid and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a conjugate acid of a N(3)-fumaroyl-(S)-2,3-diaminopropanoate.
SMILES: CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O
The molecule is a purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a GDP and a N-methylanthranilic acid.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)O)N)O)N
The molecule is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-aspartic acid derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: [O-]S(=O)(=S)[O-].[Na+].[Na+]
The molecule is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O
The molecule is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups.
SMILES: COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
The molecule is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is a conjugate base of a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil.
SMILES: CCCC(C(C(=O)O)O)C(=O)O
The molecule is a dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-propylmalate(2-).
SMILES: C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]([C@@](CC6=O)(C)O)[C@@H](C)OC(=O)C)O)[O-])O)OC(=O)C
The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group on the middle ring of one of the two dihydroanthracene groups of julichrome Q6-6. The major species at pH 7.3. It is a conjugate base of a julichrome Q6-6.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)O)O
The molecule is a monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose. It is an O-acyl carbohydrate and a monosaccharide derivative. It derives from an alpha-L-rhamnopyranose.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)NC(=O)C)O)O
The molecule is a branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the non-reducing rhamnose residue of which is also linked (1->3) a further alpha-L-rhamnose residue. Derived from the Shigella liposaccharide O-antigen, it shows antigenic properties. It has a role as an antigen.
SMILES: C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
The molecule is a tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has a role as an antiemetic. It is a member of piperidines, a tertiary alcohol and a member of benzenes.
SMILES: CC(=O)[O-].[K+]
The molecule is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate.
SMILES: CC1=CC(=O)C2=C(O1)C=C(C(=C2O)OC)O
The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant metabolite. It is an aromatic ether, a member of resorcinols and a member of chromones. It derives from a chromone.
SMILES: CCCCC[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 prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).
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\\COP(=O)(O)OP(=O)(O)O[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)OP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of a 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-).
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC(=O)CON)OCCCCCCCCCCCCCCCC
The molecule is a dialkylglycerophosphoethanolamine in which the amino group of 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine (DHPE) carries an (aminooxy)acetyl functionality. It has a role as a microarray analysis reagent. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
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(CC[C@H]6[C@H]5[C@H]([C@H]([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 beta-muricholoyl-CoA; major species at pH 7.3. It is a conjugate base of a beta-muricholoyl-CoA.
SMILES: C1CCC(CC1)O
The molecule is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
The molecule is a triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from a 23-hydroxyursolic acid. It derives from a hydride of an ursane.
SMILES: C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O)C)O)C
The molecule is an oxysterol that is (24S,25)-epoxycholesterol bearing a hydroxy substituent at the 7alpha-position. It is a cholestanoid, a 7alpha-hydroxy steroid, a 3beta-sterol, an oxysterol, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid.
SMILES: C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O
The molecule is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has a role as a fluorochrome. It is an organic heteropolycyclic compound and a dicarboximide.
SMILES: CC1C(C(C(C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose. It is a conjugate acid of an UDP-rhamnose.
SMILES: CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)[NH3+]
The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-7. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a beta-casomorphin-7 (human).