introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
IUPAC name: 3-[[(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SCCC(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 96.7
XLogP: 3.5
The molecule is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine.
IUPAC name: (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILES: CC([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1
Topological polar surface area: 97.9
XLogP: -0.1
The molecule is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines.
IUPAC name: N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-3-carboxamide
SMILES: O=c1c(/C=N/N=C(O)c2cccnc2)coc2ccccc12
SELFIES: [O][=C][C][Branch1][S][/C][=N][/N][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1]
InChI: InChI=1S/C16H11N3O3/c20-15-12(10-22-14-6-2-1-5-13(14)15)9-18-19-16(21)11-4-3-7-17-8-11/h1-10H,(H,19,21)/b18-9+
Topological polar surface area: 80.6
XLogP: 1.6
The molecule is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate.
IUPAC name: 4-hydroxy-3-imino-4-oxobutanoate
SMILES: N=C(CC(=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 101.0
XLogP: 0.1
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It contains a vanillate.
IUPAC name: sodium;4-hydroxy-3-methoxybenzoate
SMILES: COc1cc(C(=O)O)ccc1[O-].[Na+]
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O-1].[Na+1]
InChI: InChI=1S/C8H8O4.Na/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
Topological polar surface area: 69.6
The molecule is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
IUPAC name: (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O
SELFIES: [C][O][C@H1][C][C][=Branch1][C][=O][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C@H1][C][C][Branch1][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][Ring1][#Branch2][C][C][C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][C][C@H1][O][C@][Ring1][Ring1][Ring2][Ring1][N][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
Topological polar surface area: 106.0
XLogP: 3.4
The molecule is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion.
IUPAC name: (2S)-2-aminopropanoic acid
SMILES: C[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
Topological polar surface area: 63.3
XLogP: -3.0
The molecule is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.
IUPAC name: disodium;1,3,4,5,7,8-hexahydroxy-9,10-dioxoanthracene-2,6-disulfonate
SMILES: O=C1c2c([O-])c(O)c(S(=O)(=O)O)c(O)c2C(=O)c2c([O-])c(O)c(S(=O)(=O)O)c(O)c21.[Na+].[Na+]
SELFIES: [O][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][=N][Ring2][Ring1][=N].[Na+1].[Na+1]
InChI: InChI=1S/C14H8O14S2.2Na/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18;;/h17-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
Topological polar surface area: 287.0
The molecule is the D-enantiomer of 4-phosphoerythronic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythronic acid. It is a conjugate acid of a 4-O-phosphonato-D-erythronate(3-). It is an enantiomer of a 4-phospho-L-erythronic acid.
IUPAC name: (2R,3R)-2,3-dihydroxy-4-phosphonooxybutanoic acid
SMILES: O=C(O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1
Topological polar surface area: 145.0
XLogP: -3.2
The molecule is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-).
IUPAC name: 2-aminohexanedioic acid
SMILES: NC(CCCC(=O)O)C(=O)O
SELFIES: [N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Topological polar surface area: 101.0
XLogP: -3.1
The molecule is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).
IUPAC name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride
SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl
SELFIES: [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O].[Cl]
InChI: InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H
Topological polar surface area: 72.4
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1R,4R,8R,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11,15-triene-2,5,20-trione
SMILES: CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(O)=N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3C(C)=C(C)[C@@H](O)[C@@H]4/C=C/C[C@H](C)[C@@H]12
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][C@@][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C][Branch1][C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][/C][=C][/C][C@H1][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch1][Ring2][Ring1][P]
InChI: InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21+,22-,24-,26-,27-,28+,32+/m0/s1
Topological polar surface area: 120.0
XLogP: 2.5
The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-mannose and a D-galactopyranose.
IUPAC name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,11?,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z)-pentadecenoyl-CoA. It is a conjugate base of a (9Z)-pentadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-pentadec-9-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b9-8-/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.1
The molecule is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/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/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)/b62-33+,63-35+,64-37+,65-39+,66-41+,67-43+,68-45+,69-47+,70-49+,71-51+,72-53+,73-55+,74-57+,75-59+
Topological polar surface area: 113.0
XLogP: 24.8
The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester.
IUPAC name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26+
Topological polar surface area: 26.3
XLogP: 12.5
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid.
IUPAC name: (2R,3R)-2-hydroxy-3-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILES: COc1cc(/C=C\C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][\C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3-/t11-,12-/m1/s1
Topological polar surface area: 151.0
XLogP: 0.4
The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.
IUPAC name: (4Z,7Z,16S,17R,19Z)-16-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoate
SMILES: CC/C=C\C[C@@H](O)[C@H](C=CC=CC=CC/C=C\C/C=C\CCC(=O)[O-])SC[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-1/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t22-,23+,24-/m0/s1
Topological polar surface area: 183.0
XLogP: 2.5
The molecule is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.
IUPAC name: (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid
SMILES: C[C@@H](CC(O)=NC(=O)c1coc(Cc2ccccc2)cc1=O)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring1][#C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=N][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H17NO6/c1-11(18(23)24)7-16(21)19-17(22)14-10-25-13(9-15(14)20)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)(H,19,21,22)/t11-/m0/s1
Topological polar surface area: 110.0
XLogP: 1.9
The molecule is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid.
IUPAC name: 3-oxoheptanedioic acid
SMILES: O=C(O)CCCC(=O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)
Topological polar surface area: 91.7
XLogP: -0.6
The molecule is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid.
IUPAC name: 6-carboxy-3-[(E)-3-carboxy-3-oxoprop-1-enyl]-2-oxo-1H-pyridin-4-olate
SMILES: O=C(O)C(=O)/C=C/c1c([O-])cc(C(=O)O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-1/b2-1+
Topological polar surface area: 144.0
XLogP: -0.2
The molecule is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-).
IUPAC name: [(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1
Topological polar surface area: 308.0
XLogP: -8.1
The molecule is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.
IUPAC name: 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILES: C=CCC1(C(C)CCC)C(O)=NC(=S)N=C1O
SELFIES: [C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=S][N][=C][Ring1][=N][O]
InChI: InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
Topological polar surface area: 90.3
XLogP: 3.2
The molecule is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.
IUPAC name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILES: O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
SELFIES: [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
Topological polar surface area: 93.1
XLogP: 2.6
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1
Topological polar surface area: 69.6
XLogP: 17.2
The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has a role as an antimalarial, an antifungal agent, a molluscicide and a metabolite. It is an isoquinoline alkaloid, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.
IUPAC name: (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES: COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch2][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1
Topological polar surface area: 50.7
XLogP: 5.0
The molecule is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is a hydron and a nucleon.
IUPAC name: proton
SMILES: [H+]
SELFIES: [H+1]
InChI: InChI=1S/p+1/i/hH
Topological polar surface area: 0.0
XLogP: 0.0