jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O
The molecule is a labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has a role as a plant metabolite. It is a labdane diterpenoid, an acetate ester and an organic heterotricyclic compound. It derives from a forskolin.
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O
The molecule is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a member of phenols, an acetate ester and a beta-D-glucoside. It derives from a homoeriodictyol and a 6-O-acetyl-beta-D-glucose.
SMILES: C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O
The molecule is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid.
SMILES: C(CC(=O)[O-])C[C@@](CC(=O)[O-])(C(=O)[O-])O
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is a conjugate base of a (2R)-dihomocitric acid.
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)(O)O
The molecule is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
SMILES: CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HETE.
SMILES: CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O
The molecule is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2.
SMILES: CC(CC#N)O
The molecule is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group.
SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.
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]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen.
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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
SMILES: CCO[C@@H]1C=C2[C@@H]3[C@H]([C@@H](CC[C@@]3(CC[C@]2([C@]4([C@H]1[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C)C)C)C)C
The molecule is a pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an ether and a secondary alcohol. It derives from a hydride of an ursane.
SMILES: [As][As]
The molecule is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes.
SMILES: CC/C=C/CC(=O)OCC
The molecule is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It derives from a 3-hexenoic acid.
SMILES: CC(C)C1=CC=CC=C1O
The molecule is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene.
SMILES: C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC=C(C=C3)N)NC#N
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a substituted aniline, a nitrile, an aromatic ether and a member of piperidines.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl
The molecule is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)[NH3+])O
The molecule is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.
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 that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-).
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N[C@@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C(=O)O)N
The molecule is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
The molecule is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).
SMILES: C1=CC(=C(C(=C1)[O-])N)C(=O)O
The molecule is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.
SMILES: COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO
The molecule is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O
The molecule is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
SMILES: CCC[C@]1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)OC
The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether.
SMILES: C(CN)C(C[C@@H](C(=O)[O-])[NH3+])Cl
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine.
SMILES: C1=CC=C(C=C1)CC(C(=O)[O-])N
The molecule is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)[O-].[Na+]
The molecule is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-).
SMILES: C1CC(=O)C=C1
The molecule is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-).
SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)C(C)(C)C
The molecule is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles.
SMILES: CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2.Cl
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It contains a bromhexine(1+).
SMILES: CC(C)(C)C(=O)O
The molecule is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a short-chain fatty acid. It is a conjugate acid of a pivalate.
SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2
The molecule is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4.
SMILES: CC(C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC(=O)N1
The molecule is a peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a pyroglutamylvaline.
SMILES: C1C=C[C@H]([C@H]2C1=NC3=C(C=CC=C3N2)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid.
SMILES: C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-]
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and phenolic hydroxy groups of flavianic acid. It is an organosulfonate oxoanion and a phenolate anion. It is a conjugate base of a flavianic acid.
SMILES: C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-]
The molecule is the dianion of Alexa Fluor 488 meta-isomer. It has a role as a fluorochrome. It is a xanthene dye and an organosulfonate oxoanion.
SMILES: COC1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4
The molecule is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-(octadecanoyloxy)octadecanoic acid.
SMILES: C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2
The molecule is a member of the class of isocoumarins that is asperentin in which the hydroxy group at position 8 has been replaced by a methoxy group. It is a fungal metabolite isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin.
SMILES: C[C@H](CC/C=C(\\C)/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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-).
SMILES: CCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-icosenoic acid with the hydroxy group of ethanol.
SMILES: CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4
The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
The molecule is a proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (+)-gallocatechin.
SMILES: CNC(=O)OC1=CC=CC(=C1)N=CN(C)C
The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.
SMILES: C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
The molecule is a steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a lithocholic acid 24-O-(beta-D-glucuronide).
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N
The molecule is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.
SMILES: CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C
The molecule is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively It has a role as a vasoconstrictor agent, an endothelin receptor antagonist and an angiotensin receptor antagonist.
SMILES: CCCCCC/C=C\\CCCCCCCCCCCC(=O)O
The molecule is an icosenoic acid having a cis- double bond at position 13. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O
The molecule is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in dermatan 4',6'-disulfate; major species at pH 7.3. It derives from a dermatan sulfate polyanion and a dermatan 6'-sulfate anion.
SMILES: CC1=CC(=O)C(=C(C1=O)OC)OC
The molecule is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite.
SMILES: C1=C(N=C[N-]1)C[C@@H](C(=O)[O-])N
The molecule is the L-enantiomer of histidinate(2-). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinate(1-). It is an enantiomer of a D-histidinate(2-).
SMILES: C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-].[Na+]
The molecule is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
SMILES: OS(=O)(=O)S(=O)(=O)[O-]
The molecule is a sulfur oxoanion. It is a conjugate base of a dithionic acid. It is a conjugate acid of a dithionate(2-).
SMILES: COC[C@@H]1[C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC)OC
The molecule is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative.
SMILES: C1=CC(=CN=C1)C(=O)N
The molecule is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinecarboxamide and a pyridine alkaloid. It derives from a nicotinic acid.
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)I
The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a N-acylglycine, an organoiodine compound and a member of benzamides. It is a conjugate acid of a 2-iodohippurate.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)C)O
The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate.
SMILES: COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)OC
The molecule is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B.
SMILES: C(CCCC(=O)O)CCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a conjugate acid of a suberate(2-) and a suberate.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O
The molecule is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a fatty acid 20:3 and an omega-3 fatty acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoate.
SMILES: C[C@H](CCC=C1CC1)[C@H]2CC[C@@H]3[C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
The molecule is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane.
SMILES: CCCCCC/C=C\\C=C\\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
The molecule is a (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E,5Z)-dodecadienoyl-CoA.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N
The molecule is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue.
SMILES: C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2OC)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O
The molecule is a tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre.