introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester.
IUPAC name: ethyl 2-amino-6-oxo-1H-pyrimidine-5-carboxylate
SMILES: CCOC(=O)c1c[nH]c(=N)nc1O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
Topological polar surface area: 93.8
XLogP: -0.9
The molecule is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is a member of quinolines, an alpha-amino acid ester, a methyl ester, an aromatic ether and a primary amino compound.
IUPAC name: methyl 2-amino-3-(2-phenoxyquinolin-6-yl)propanoate
SMILES: COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3
Topological polar surface area: 74.4
XLogP: 3.3
The molecule is a galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond. It is a galactosylglycerol, an alpha-D-galactoside and a monosaccharide derivative.
IUPAC name: (2S,3R,4S,5R,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OCC(CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6+,7+,8-,9+/m1/s1
Topological polar surface area: 140.0
XLogP: -3.5
The molecule is a phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-acetamidophenol sulfate.
IUPAC name: (2-acetamidophenyl) sulfate
SMILES: CC([O-])=Nc1ccccc1OS(=O)(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/p-1
Topological polar surface area: 104.0
XLogP: 0.1
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [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][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-42(47)43(48)44-40(38-52-53(49,50)51-37-36-45(4,5)6)41(46)34-31-28-25-23-20-21-24-27-30-33-39(2)3/h31,34,39-42,46-47H,7-30,32-33,35-38H2,1-6H3,(H-,44,48,49,50)/b34-31+/t40-,41+,42?/m0/s1
Topological polar surface area: 128.0
XLogP: 13.4
The molecule is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a trisaccharide derivative, a cyclic ether and a bridged compound. It derives from a hydride of an ursane.
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C][C@][C][O][C@@][Branch2][Branch2][Branch1][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][#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][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][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch2][C][C][C@@][Ring2][Ring2][=N][Branch1][C][C][C@][Ring2][Branch1][C][Branch1][C][C][C][C@H1][Ring2][Branch1][Branch2][O][C@H1][Ring2][Branch1][#C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-43(5)12-11-29(42(3,4)26(43)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)31(53)24(17-48)60-40)64-41-37(34(56)32(54)25(18-49)61-41)63-39-35(57)30(52)23(50)19-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1
Topological polar surface area: 267.0
XLogP: 1.8
The molecule is a dipeptide formed from L-methionine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-methionine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CSCC[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H20N2O4S/c1-21-7-6-11(15)13(18)16-12(14(19)20)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
Topological polar surface area: 138.0
XLogP: -2.0
The molecule is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).
IUPAC name: ethyl 3-aminobenzoate;methanesulfonic acid
SMILES: CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
Topological polar surface area: 115.0
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
Topological polar surface area: 77.8
XLogP: 4.0
The molecule is a monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E)-tricosenoyl-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-[(E)-tricos-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/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][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/C44H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/p-4/b24-23+/t33-,37-,38-,39+,43-/m1/s1
Topological polar surface area: 400.0
XLogP: 5.0
The molecule is a mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is a mycolate ester and a 1-monoglyceride.
IUPAC name: 35-O-(2,3-dihydroxypropyl) 1-O-icosan-2-yl (E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(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][C][C][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][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][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C83H162O7/c1-4-6-8-10-12-14-16-18-20-22-23-24-32-35-38-41-45-49-53-57-61-65-69-73-80(83(88)89-77-79(85)76-84)81(86)74-70-66-62-58-54-50-46-42-39-36-33-30-28-26-25-27-29-31-34-37-40-43-47-51-55-59-63-67-71-75-82(87)90-78(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h29,31,78-81,84-86H,4-28,30,32-77H2,1-3H3/b31-29+
Topological polar surface area: 113.0
XLogP: 35.9
The molecule is a phosphatidylserine 34:2 that is the conjugate base of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37+/m1/s1
Topological polar surface area: 179.0
XLogP: 9.7
The molecule is a monoalkyl phosphate having methyl as the alkyl group. It has a role as an epitope, a phosphoantigen and an algal metabolite. It is a monoalkyl phosphate and a one-carbon compound. It is a conjugate acid of a methyl phosphate(2-).
IUPAC name: methyl dihydrogen phosphate
SMILES: COP(=O)(O)O
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
Topological polar surface area: 66.8
XLogP: -1.6
The molecule is an organic cation obtained by protonation of the imidazole group of (S)-fenticonazole. It is a conjugate acid of a (S)-fenticonazole. It is an enantiomer of a (R)-fenticonazole(1+).
IUPAC name: 1-[(2S)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;hydron
SMILES: Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/t24-/m1/s1
Topological polar surface area: 52.4
The molecule is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxodocosahexaenoate. It is a conjugate base of a 14-oxo-DoHE.
IUPAC name: (4Z,7Z,10Z,12E,16Z,19Z)-14-oxodocosa-4,7,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H30O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
Topological polar surface area: 57.2
XLogP: 5.7
The molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.
IUPAC name: ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILES: CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
SELFIES: [C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C]
InChI: InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
Topological polar surface area: 64.4
XLogP: 1.0
The molecule is an aminobenzoic acid that is anthranilic acid substituted at position 5 by a (1-methoxy-2-methylindolizin-3-yl)carbonyl group. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It is a member of indolizines, an aminobenzoic acid, an aromatic ether and an aromatic ketone. It derives from an anthranilic acid. It is a conjugate acid of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.
IUPAC name: 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
SMILES: COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12
SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=Ring2][Ring1][=Branch1][Ring1][=Branch1]
InChI: InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)
Topological polar surface area: 94.0
XLogP: 3.9
The molecule is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6.
IUPAC name: 1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione
SMILES: COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C][Ring1][P][=O]
InChI: InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
Topological polar surface area: 113.0
XLogP: 2.7
The molecule is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine.
IUPAC name: 3-phenylpropylazanium
SMILES: [NH3+]CCCc1ccccc1
SELFIES: [NH3+1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1
Topological polar surface area: 27.6
XLogP: 1.8
The molecule is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It derives from a trichosetin. It is a conjugate acid of an equisetin(1-).
IUPAC name: (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@H](CO)N(C)C1=O
SELFIES: [C][/C][=C][/C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.1
The molecule is a methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has a role as a metabolite. It is a sulfonamide, a methyl ketone and a primary amine. It derives from a L-lysine.
IUPAC name: N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
SMILES: CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
SELFIES: [C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1
Topological polar surface area: 97.6
XLogP: 1.2
The molecule is a HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a (9Z,12Z)-11-hydroxyoctadecadienoic acid.
IUPAC name: (9Z,12Z)-11-hydroxyoctadeca-9,12-dienoate
SMILES: CCCCC/C=C\C(O)/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21)/p-1/b14-11-,15-12-
Topological polar surface area: 60.4
XLogP: 6.1
The molecule is a homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.
IUPAC name: (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid
SMILES: CCC(C)CC/C=C\C=C\C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@H](C(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C(O)C(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@H](C(C)C(=O)O)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(O)=NC1C)C(C)C(=O)O
SELFIES: [C][C][C][Branch1][C][C][C][C][/C][=C][\C][=C][\C][Branch1][C][O][=N][C@H1][Branch2][=Branch2][N][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][Ring2][=Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C57H90N12O20/c1-11-28(6)18-14-12-13-15-20-36(70)63-41(30(8)55(84)85)51(80)67-43-32(10)60-48(77)35-22-29(7)25-69(35)54(83)40(27(4)5)66-50(79)42(31(9)56(86)87)64-37(71)24-59-46(75)34(23-38(72)73)62-53(82)44(45(74)57(88)89)68-47(76)33(19-16-17-21-58)61-49(78)39(26(2)3)65-52(43)81/h12-13,15,20,26-35,39-45,74H,11,14,16-19,21-25,58H2,1-10H3,(H,59,75)(H,60,77)(H,61,78)(H,62,82)(H,63,70)(H,64,71)(H,65,81)(H,66,79)(H,67,80)(H,68,76)(H,72,73)(H,84,85)(H,86,87)(H,88,89)/b13-12-,20-15+/t28?,29-,30?,31?,32?,33+,34+,35+,39-,40+,41+,42-,43+,44+,45?/m1/s1
Topological polar surface area: 507.0
XLogP: -2.0
The molecule is a monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a lithocholate.
IUPAC name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.3
The molecule is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component.
IUPAC name: 7-hydroxychromen-2-one
SMILES: O=c1ccc2ccc(O)cc2o1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][O]
InChI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Topological polar surface area: 46.5
XLogP: 1.6