jablonkagroup/chebi_20 huggingface dataset:
SMILES: CN1C=NC2=C(C1=O)N=CN2[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=CNC6=O)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[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O
The molecule is a tRNA oligonucleotide comprised of a sequence of adenosine, guanosine, inosine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..
SMILES: C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl
The molecule is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
SMILES: CCCCCCCCC(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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-methylundecanoic acid. It is a conjugate acid of a 3-methylundecanoyl-CoA(4-).
SMILES: CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC=C(C=C3)O
The molecule is a member of 1-benzofurans, an aromatic ether and a polyphenol. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite.
SMILES: CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.
SMILES: C1=CC(=CC(=C1)O)CC(=O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-hydroxyphenylacetic acid.
SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-])[NH3+]
The molecule is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Pro-Gly. Major microspecies at pH 7.3. It is a tautomer of an Ala-Pro-Gly.
SMILES: CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C)C
The molecule is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, an enol, an enone, a methyl ketone and an aromatic ketone. It derives from a filicinic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
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\\COP(=O)([O-])O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose.
SMILES: C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N
The molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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 (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA.
SMILES: COC(=O)[C@@]1([C@@H](C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O)O
The molecule is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
SMILES: C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O
The molecule is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a delta-lactam and a hemiaminal. It derives from a strychnine.
SMILES: C1=CC(=C(C=C1Br)Br)O
The molecule is a bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a dibromobenzene.
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)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)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho polysaccharide that consists of the polysaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(2-).
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCO
The molecule is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol.
SMILES: CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O
The molecule is a fatty alcohol that is nonacosane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C(C)C)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from an isobutyric acid, a decanoic acid, a trans-cinnamic acid and a jalapinolic acid.
SMILES: C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO
The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.
SMILES: C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. It derives from an oscr#29. It is a conjugate acid of an oscr#29-CoA(4-).
SMILES: CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N
The molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.
SMILES: C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O
The molecule is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has a role as a fungal metabolite. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
SMILES: CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=C[C@H](CC[C@]34C)O)C)O)C(C)C
The molecule is a 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3beta-hydroxy steroid. It derives from a hydride of a stigmastane.
SMILES: CCCCCCCCCCCCOCC(CO)O
The molecule is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. It is an alkylglycerol and a glycol. It derives from a dodecan-1-ol.
SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
The molecule is a catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It has a role as a human metabolite.
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)OCCS(=O)CCCCC(=O)N(CCNC(=O)CCC(=O)N)CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)C(=O)CCCCS(=O)CCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C(=O)CCCCS(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C(=O)CCCCS(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C(=O)CCCCS(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)CO)O)O)O)O
The molecule is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains.
SMILES: C([C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)O
The molecule is the D-enantiomer of mannonate. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-mannonic acid.
SMILES: CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O
The molecule is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of ten isoprenoid units. It has a role as an electron donor.
SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O
The molecule is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C)OS(=O)(=O)[O-]
The molecule is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.
SMILES: CC(=O)NCCCN
The molecule is an acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. It is a member of acetamides and a primary amino compound. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a N-monoacetylalkane-alpha,omega-diamine(1+).
SMILES: CC(C)C1=C2CC[C@H]3[C@@](CCC[C@@]3(C2=C(C=C1)O)C)(C)C=O
The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and an aldehyde.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C
The molecule is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O
The molecule is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N
The molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide.
SMILES: C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O
The molecule is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone.
SMILES: CN[C@@H](CCSC)C(=O)O
The molecule is a methyl-L-methionine having the methyl group attached to the alpha-amino function. It is a methyl-L-methionine and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-methionine zwitterion.
SMILES: C1=CC=C(C=C1)OP(=O)(O)O
The molecule is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite.
SMILES: CC(C)[C@@H](C(=O)O)O
The molecule is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has a role as a chiral reagent and a human metabolite. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyric acid.
SMILES: CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(O)O)C
The molecule is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene.
SMILES: CNC1=CC=NC(=O)N1
The molecule is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.
SMILES: CC(=O)N[C@@H](CCSC)C(=O)O
The molecule is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a nutraceutical. It is a N-acetyl-L-amino acid, a L-methionine derivative and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-L-methionine(1-). It is an enantiomer of a N-acetyl-D-methionine.
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)O)O)O)O)O)O
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It derives from an alpha-D-galactose and an alpha-L-fucose.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C
The molecule is a cyclic carotene obtained by the cyclisation of lycopene. It has a role as a plant metabolite and a fungal metabolite. It is a cyclic carotene and a carotenoid beta-end group.
SMILES: COC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
The molecule is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. It derives from an aldehydo-D-glucose.
SMILES: CC1=NC=C(C(=C1O)C=NCCCC[C@@H](C(=O)O)N)COP(=O)(O)O
The molecule is an L-lysine derivative that is the aldimine obtained via formal condensation of the side-chain amino group of L-lysine with the carbonyl group of pyridoxal phosphate. It is a L-lysine derivative, an organic phosphate, an aldimine, a member of methylpyridines and a monohydroxypyridine. It derives from a pyridoxal.
SMILES: C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C(=O)C5)C)C)CC(=O)OC)C)C)OC(=O)C
The molecule is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a limonoid, an organic heteropentacyclic compound, an acetate ester, a cyclic terpene ketone, an enone and a methyl ester. It derives from a tiglic acid and a salannin.
SMILES: CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/C)C
The molecule is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.
SMILES: CN(CC(=O)[O-])C(=O)C[NH3+]
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is a tautomer of a glycylsarcosine.
SMILES: CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO
The molecule is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a primary alcohol, a diterpenoid and a member of p-quinones.
SMILES: C[C@@H]([C@@H](CCCCCC(=O)O)N)N
The molecule is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is a conjugate acid of a (7R,8S)-7,8-diammoniononanoate.
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC=C(N3)C4=CNC5=C4C=CC(=C5)Br
The molecule is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O)O)O
The molecule is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxyoctacosanoate. It is a conjugate base of a (R)-2-hydroxyoctacosanoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil and a (S)-donepezil. It is a conjugate base of a donepezil (1+).
SMILES: C1CCC[C@@H]2CCN3CCC[C@@H]([C@@H]3O2)CCCCCC[C@@H]4CCN5CCC[C@H]([C@@H]5O4)CC1
The molecule is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.