introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a mammalian metabolite. It is a primary alcohol, a prostaglandins E, a secondary allylic alcohol and a triol. It derives from a prostaglandin E1. It is a conjugate acid of a 20-hydroxyprostaglandin E1(1-).
IUPAC name: 7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILES: O=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/b12-11+/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 115.0
XLogP: 1.6
The molecule is a C21-steroid that is 5beta-pregn-11-ene substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a pregnane.
IUPAC name: (5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][=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/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
Topological polar surface area: 34.1
XLogP: 4.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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][=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/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.2
The molecule is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of a sym-homospermidine.
IUPAC name: bis(4-azaniumylbutyl)azanium
SMILES: [NH3+]CCCC[NH2+]CCCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][NH2+1][C][C][C][C][NH3+1]
InChI: InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3
Topological polar surface area: 71.9
XLogP: -0.7
The molecule is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](OCCCCCN)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][S][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@@H1][Ring1][#C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C23H43NO15/c1-9-12(27)14(29)16(31)22(35-9)39-20-13(28)10(7-25)36-23(18(20)33)38-19-11(8-26)37-21(17(32)15(19)30)34-6-4-2-3-5-24/h9-23,25-33H,2-8,24H2,1H3/t9-,10+,11+,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-/m0/s1
Topological polar surface area: 264.0
XLogP: -5.2
The molecule is a nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
IUPAC name: 3,5-dihydroimidazo[2,1-b]purin-4-one
SMILES: Oc1nc2nccn2c2[nH]cnc12
SELFIES: [O][C][=N][C][=N][C][=C][N][Ring1][Branch1][C][NH1][C][=N][C][Ring1][N][=Ring1][Branch1]
InChI: InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)12-2-1-8-7(12)11-6/h1-3H,(H,9,10)(H,8,11,13)
Topological polar surface area: 75.6
XLogP: -0.3
The molecule is a titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has a role as a food colouring.
IUPAC name: dioxotitanium
SMILES: [O].[O].[Ti]
SELFIES: [OH0].[OH0].[Ti]
InChI: InChI=1S/2O.Ti
Topological polar surface area: 34.1
The molecule is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion.
IUPAC name: (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol
SMILES: N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)(O)O[C@H]32)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1
Topological polar surface area: 222.0
XLogP: -7.9
The molecule is a isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a D-erythro-isocitric acid. It is an enantiomer of a L-erythro-isocitrate(3-).
IUPAC name: (1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1
Topological polar surface area: 141.0
XLogP: 0.1
The molecule is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dimyristoyl phosphatidic acid.
IUPAC name: 2,3-di(tetradecanoyloxy)propyl phosphate
SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2
Topological polar surface area: 125.0
XLogP: 10.6
The molecule is a benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is a tert-butyl ester, a benzoate ester, a phenol and a monomethoxybenzene.
IUPAC name: tert-butyl 4-hydroxy-3-methoxybenzoate
SMILES: COc1cc(C(=O)OC(C)(C)C)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][O]
InChI: InChI=1S/C12H16O4/c1-12(2,3)16-11(14)8-5-6-9(13)10(7-8)15-4/h5-7,13H,1-4H3
Topological polar surface area: 55.8
XLogP: 2.7
The molecule is a tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a conjugate acid of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-).
IUPAC name: (2S,6R)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid
SMILES: C[C@H](N)C(O)=N[C@H](CCC(O)=N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][N][C][C][C][Branch1][C][O][=N][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8-,9+,10+/m0/s1
Topological polar surface area: 222.0
XLogP: -6.9
The molecule is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.
IUPAC name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-17,21H,4-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermidine.
IUPAC name: 4-azaniumylbutyl-bis(3-azaniumylpropyl)azanium
SMILES: [NH3+]CCCC[NH+](CCC[NH3+])CCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][NH1+1][Branch1][Branch1][C][C][C][NH3+1][C][C][C][NH3+1]
InChI: InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2/p+4
Topological polar surface area: 87.4
XLogP: -1.1
The molecule is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound.
IUPAC name: 1,2,3,6-tetrahydropyridine-5-carboxylic acid
SMILES: O=C(O)C1=CCCNC1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][C][N][C][Ring1][=Branch1]
InChI: InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
Topological polar surface area: 49.3
XLogP: -2.5
The molecule is a amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-22(52)15(7-43)63-35(26(30)56)65-28-18(39-10(2)46)33(61-14(6-42)21(28)51)66-31-25(55)32(57)60-16(8-44)27(31)64-34-24(54)23(53)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1
Topological polar surface area: 502.0
XLogP: -10.4
The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-3(4+).
IUPAC name: 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium;tetraiodide
SMILES: CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Sc5ccccc5N4C)cc3)cc2)Sc2ccccc21.[I-].[I-].[I-].[I-]
SELFIES: [C][N][C][=Branch2][=Branch1][Ring2][=C][C][=C][C][=C][C][=N+1][Branch2][Branch1][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Ring2].[I-1].[I-1].[I-1].[I-1]
InChI: InChI=1S/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4
Topological polar surface area: 64.8
The molecule is a zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups. It has a role as an Escherichia coli metabolite. It is a tautomer of a LL-2,6-diaminopimelic acid.
IUPAC name: (2S,6S)-2,6-bis(azaniumyl)heptanedioate
SMILES: N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Topological polar surface area: 136.0
XLogP: -4.6
The molecule is a HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is an enantiomer of an 8(S)-HETE.
IUPAC name: (5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\[C@H](O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has a role as a bacterial metabolite. It is a sesquiterpene, a carbobicyclic compound, an olefinic compound and a volatile organic compound.
IUPAC name: (1S,2R,4S,5R)-1,2,4,5,6,7,8-heptamethyl-3-methylidenebicyclo[3.2.1]oct-6-ene
SMILES: C=C1[C@@H](C)[C@]2(C)C(C)=C(C)[C@@](C)(C2C)[C@H]1C
SELFIES: [C][=C][C@@H1][Branch1][C][C][C@][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Branch1][C][Ring1][=Branch2][C][C@H1][Ring1][=C][C]
InChI: InChI=1S/C16H26/c1-9-10(2)15(7)12(4)13(5)16(8,11(9)3)14(15)6/h10-11,14H,1H2,2-8H3/t10-,11+,14?,15-,16+
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a trisaccharide derivative. It derives from a primulagenin A. It derives from a hydride of an oleanane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][#Branch1][O][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][O][C][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][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][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch2][C][C][C@][Ring2][Ring2][=N][Ring2][Branch1][C][C][C@@H1][Ring2][Branch1][#Branch2][C][Ring2][Branch1][#C]
InChI: InChI=1S/C47H78O17/c1-42(2)14-15-47(21-50)23(16-42)22-8-9-28-44(5)12-11-30(43(3,4)27(44)10-13-45(28,6)46(22,7)17-29(47)51)63-41-38(64-40-37(58)35(56)32(53)25(19-49)61-40)33(54)26(20-59-41)62-39-36(57)34(55)31(52)24(18-48)60-39/h8,23-41,48-58H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1
Topological polar surface area: 278.0
XLogP: 2.2
The molecule is a C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has a role as an androgen. It is a 3-oxo-Delta(4) steroid, a 16alpha-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid, an androstanoid, a diol and a secondary alcohol. It derives from a testosterone.
IUPAC name: (8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.3
The molecule is a withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has a role as a coral metabolite, an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an ergostanoid, a withanolide, a delta-lactone, a 3-oxo-Delta(1),Delta(4)-steroid and a steroid aldehyde.
IUPAC name: (8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C=O)C1
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=O][C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H36O4/c1-16-13-25(32-26(31)17(16)2)18(3)22-7-8-24-21-6-5-19-14-20(30)9-11-27(19,4)23(21)10-12-28(22,24)15-29/h9,11,14-15,18,21-25H,5-8,10,12-13H2,1-4H3/t18-,21+,22+,23-,24-,25+,27-,28-/m0/s1
Topological polar surface area: 60.4
XLogP: 5.0
The molecule is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It derives from a 2-deoxy-D-ribose.
IUPAC name: [[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](O)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1
Topological polar surface area: 210.0
XLogP: -4.8
The molecule is a nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a nitrosamine, a secondary alcohol and a diol.
IUPAC name: N,N-bis(2-hydroxypropyl)nitrous amide
SMILES: CC(O)CN(CC(C)O)N=O
SELFIES: [C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][N][=O]
InChI: InChI=1S/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3
Topological polar surface area: 73.1
XLogP: -0.3
The molecule is a HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-).
IUPAC name: (9Z,11E)-13-hydroxyoctadeca-9,11-dienoic acid
SMILES: CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
Topological polar surface area: 57.5
XLogP: 5.3
The molecule is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a cyclopentenyl fatty acid, a monounsaturated fatty acid and a long-chain fatty acid.
IUPAC name: 11-cyclopent-2-en-1-ylundecanoic acid
SMILES: O=C(O)CCCCCCCCCCC1C=CCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][C][Ring1][Branch1]
InChI: InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)
Topological polar surface area: 37.3
XLogP: 5.9