introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dipeptide that is the N-(L-seryl) derivative of L-phenylalanine. It has a role as a metabolite. It derives from a L-serine and a L-phenylalanine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILES: N[C@@H](CO)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
Topological polar surface area: 113.0
XLogP: -3.5
The molecule is an indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an indole alkaloid, an organosulfur heterocyclic compound, an organic heterotricyclic compound, an organochlorine compound, a monocarboxylic acid amide and an aromatic amide.
IUPAC name: 6-chloro-4H-thieno[2,3-b]indole-2-carboxamide
SMILES: NC(=O)c1cc2c([nH]c3cc(Cl)ccc32)s1
SELFIES: [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][S][Ring1][=N]
InChI: InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)
Topological polar surface area: 87.1
XLogP: 3.2
The molecule is a cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholest-7-ene.
IUPAC name: (3S,5R,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1
Topological polar surface area: 20.2
XLogP: 9.1
The molecule is a tetrapeptide composed of L-asparagine, L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine, a L-phenylalanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H33N5O8/c1-12(2)8-15(26-20(32)14(24)10-18(25)29)21(33)27-16(9-13-6-4-3-5-7-13)22(34)28-17(23(35)36)11-19(30)31/h3-7,12,14-17H,8-11,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t14-,15-,16-,17-/m0/s1
Topological polar surface area: 231.0
XLogP: -3.3
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-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-[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)CC(=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][C][C][C][=Branch1][C][=O][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/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 417.0
XLogP: -0.7
The molecule is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has a role as an animal metabolite. It is an alanine derivative, an amino sulfonic acid, a carboxyalkanesulfonic acid, a cysteine derivative and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-3-sulfopropanoic acid
SMILES: NC(CS(=O)(=O)O)C(=O)O
SELFIES: [N][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
Topological polar surface area: 126.0
XLogP: -4.5
The molecule is a phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a phenyl sulfate oxoanion and an unsaturated fatty acid anion. It derives from a trans-caffeic acid. It is a conjugate base of a caffeic acid 3-sulfate.
IUPAC name: [5-[(E)-2-carboxyethenyl]-2-oxidophenyl] sulfate
SMILES: O=C([O-])/C=C/c1ccc([O-])c(OS(=O)(=O)O)c1
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+
Topological polar surface area: 135.0
XLogP: 1.1
The molecule is a metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has a role as a cofactor. It is a conjugate acid of a Fe-coproporphyrin III(4-).
IUPAC name: iron;3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)O)C(C)=C3CCC(=O)O.[Fe]
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][NH1][C][Branch2][Ring1][=N][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][=Ring2][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][P][C][C][C][=Branch1][C][=O][O].[Fe]
InChI: InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/p-2
Topological polar surface area: 176.0
The molecule is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC
SELFIES: [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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1
Topological polar surface area: 60.4
XLogP: 38.3
The molecule is a 4-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 4-oxoglutaramate.
IUPAC name: 5-amino-4,5-dioxopentanoic acid
SMILES: NC(=O)C(=O)CCC(=O)O
SELFIES: [N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)
Topological polar surface area: 97.5
XLogP: -1.5
The molecule is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate.
IUPAC name: 2-phenyl-2-sulfoacetic acid
SMILES: O=C(O)C(c1ccccc1)S(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)
Topological polar surface area: 100.0
XLogP: 0.4
The molecule is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan.
IUPAC name: (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21
SELFIES: [C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Ring1][=N]
InChI: InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
Topological polar surface area: 63.2
XLogP: 4.4
The molecule is a hydroxamic acid that is the amide of methionine hydroxylated at the amidic nitrogen. It has a role as an EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor. It is a hydroxamic acid and a methionine derivative. It derives from a methionine.
IUPAC name: 2-amino-N-hydroxy-4-methylsulfanylbutanamide
SMILES: CSCCC(N)C(O)=NO
SELFIES: [C][S][C][C][C][Branch1][C][N][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)
Topological polar surface area: 101.0
XLogP: -0.8
The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope. It is a conjugate acid of a keto mycolate.
IUPAC name: 2-[1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)
Topological polar surface area: 74.6
XLogP: 38.2
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of ADP-D-ribose 1'',2''-cyclic phosphate; major species at pH 7.3. It is a conjugate base of an ADP-D-ribose 1'',2''-cyclic phosphate.
IUPAC name: [[(3aR,5R,6R,6aR)-6-hydroxy-2-oxido-2-oxo-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]3OP(=O)([O-])O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Ring1][#Branch1][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 315.0
XLogP: -6.5
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetracosanoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxytetracosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxytetracosanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=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][C][C][C][C][C][C][C][C][Branch1][C][O][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/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33?,34-,37-,38-,39+,43-/m1/s1
Topological polar surface area: 421.0
XLogP: 5.0
The molecule is an organic sodium salt having 2-butyloctyl sulfate as the counterion. It is used as a surfactant. It has a role as a surfactant. It contains a 2-butyloctyl sulfate.
IUPAC name: sodium;2-butyloctyl sulfate
SMILES: CCCCCCC(CCCC)COS(=O)(=O)[O-].[Na+]
SELFIES: [C][C][C][C][C][C][C][Branch1][Branch1][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C12H26O4S.Na/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1
Topological polar surface area: 74.8
The molecule is a 2-methylamino-1-phenylpropan-1-one that has (R)-configuration. It is a conjugate base of a (R)-methcathinone(1+). It is an enantiomer of a (S)-methcathinone.
IUPAC name: (2R)-2-(methylamino)-1-phenylpropan-1-one
SMILES: CN[C@H](C)C(=O)c1ccccc1
SELFIES: [C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/t8-/m1/s1
Topological polar surface area: 29.1
XLogP: 1.6
The molecule is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a stearoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=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][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/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.4
The molecule is a meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has a role as a metabolite and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a meroterpenoid, an organic heterotetracyclic compound, a polyphenol, an aldehyde and a cyclic ether.
IUPAC name: (2S,7S,10R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-carbaldehyde
SMILES: C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c(O)c(O)cc21
SELFIES: [C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][=C][Ring1][=C][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][=N][Ring1][#Branch2]
InChI: InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3/t12-,16+,22+/m1/s1
Topological polar surface area: 70.7
XLogP: 6.4
The molecule is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, an enone, an organic heterotetracyclic compound, a tetrol, a quassinoid, a terpene glycoside, a monosaccharide derivative, a beta-D-glucoside and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
IUPAC name: (1R,2S,3S,7S,9R,12R,13S,14S,15R,16R,17S)-3,12,15,16-tetrahydroxy-2,6,17-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@@]43C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][C@@H1][Ring2][Ring2][Ring2][Ring2][Ring1][=C][C@@][Ring1][#Branch2][Ring2][Ring1][=N][C]
InChI: InChI=1S/C26H38O13/c1-8-4-11(28)22(35)25(2)10(8)5-13-26(3)14(17(31)23(36)39-13)9(15(29)19(33)21(25)26)7-37-24-20(34)18(32)16(30)12(6-27)38-24/h4,9-10,12-22,24,27,29-35H,5-7H2,1-3H3/t9-,10+,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,26+/m1/s1
Topological polar surface area: 224.0
XLogP: -2.7
The molecule is an alkylglucosinolic acid that is 1-thio-beta-D-glucose in which the anomeric sulfanyl hydrogen has been replaced by a 8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl group. It has a role as a plant metabolite. It is a sulfoxide and a glucosinolic acid.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-methylsulfinyl-N-sulfooxyoctanimidothioate
SMILES: CS(=O)CCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][O][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/t10-,12-,13+,14-,15+,28?/m1/s1
Topological polar surface area: 236.0
XLogP: -0.6
The molecule is a polyketide obtained by hydrolysis of the pyranone ring of dihydromonacolin L. It has a role as a Saccharomyces cerevisiae metabolite. It is a dihydroxy monocarboxylic acid, a carbobicyclic compound, a polyketide and a member of octahydronaphthalenes. It derives from a dihydromonacolin L. It is a conjugate acid of a dihydromonacolin L carboxylate.
IUPAC name: (3R,5R)-7-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H](C)C=C[C@H]2C1
SELFIES: [C][C@@H1][C][C][C@@H1][C@@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 77.8
XLogP: 3.5
The molecule is conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate base of a 3alpha(S)-strictosidine.
IUPAC name: methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21
SELFIES: [C][=C][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C@@H1][NH2+1][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
Topological polar surface area: 167.0
XLogP: 0.6