introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
IUPAC name: 3-(1H-imidazol-5-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILES: O=C1N=C(O)C(c2c[nH]c3ccccc23)=C1c1cnc[nH]1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C15H10N4O2/c20-14-12(9-5-17-10-4-2-1-3-8(9)10)13(15(21)19-14)11-6-16-7-18-11/h1-7,17H,(H,16,18)(H,19,20,21)
Topological polar surface area: 90.6
XLogP: 0.9
The molecule is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Branch1][#C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][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][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19,21,23-32,35-38H,3,7-8,10-18H2,1-2,4-6H3/t21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1
Topological polar surface area: 99.4
XLogP: 7.0
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienethioate
SMILES: CCCCC/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][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C41H66N7O18P3S/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/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,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)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 406.0
XLogP: 0.3
The molecule is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine.
IUPAC name: (2S)-2-azaniumyl-5-[[(1R)-1-carboxylato-2-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]selanyl]ethyl]amino]-5-oxopentanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O)[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch2][Ring1][O][Se][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H27N5O7Se/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)30-8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-1/t10-,11-,12-/m0/s1
Topological polar surface area: 206.0
The molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.
IUPAC name: 2,5-diamino-5-oxopentanoic acid
SMILES: N=C(O)CCC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
Topological polar surface area: 106.0
XLogP: -3.1
The molecule is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate.
IUPAC name: (Z)-but-2-enedioic acid
SMILES: O=C(O)/C=C\C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
Topological polar surface area: 74.6
XLogP: -0.3
The molecule is a C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Branch2][Ring1][Ring2][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][O][=C][Branch2][Ring1][Ring2][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][O][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
Topological polar surface area: 267.0
XLogP: -2.3
The molecule is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate
SMILES: C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [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/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 200.0
XLogP: -0.4
The molecule is a docosanoid that is (8Z,10E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 12 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T2(1-).
IUPAC name: (8Z,10E,14E,16Z,19Z)-7,12,13-trihydroxydocosa-8,10,14,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C=C\C(O)C(O)/C=C/C=C\C(O)CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O5/c1-2-3-4-5-6-7-10-16-20(24)21(25)17-13-12-15-19(23)14-9-8-11-18-22(26)27/h3-4,6-7,10,12-13,15-17,19-21,23-25H,2,5,8-9,11,14,18H2,1H3,(H,26,27)/b4-3-,7-6-,15-12-,16-10+,17-13+
Topological polar surface area: 98.0
XLogP: 3.2
The molecule is a chondramide that is chondramide A in which the hydrogen at position 2 of the indole moiety has been replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, an organochlorine compound, a member of indoles and a member of phenols. It derives from a chondramide A.
IUPAC name: (3S,4S,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILES: CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(O)=N[C@H]1c1ccc(O)cc1
SELFIES: [C][O][C@@H1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Cl][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Ring2][Ring2][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C36H45ClN4O7/c1-19-16-20(2)23(5)48-36(46)31(47-7)30(24-12-14-25(42)15-13-24)40-34(44)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(45)22(4)38-33(43)21(3)17-19/h8-16,20-23,29-31,39,42H,17-18H2,1-7H3,(H,38,43)(H,40,44)/b19-16+/t20-,21+,22+,23-,29-,30+,31+/m1/s1
Topological polar surface area: 150.0
XLogP: 5.2
The molecule is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose.
IUPAC name: [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate
SMILES: O=S(=O)([O-])C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C@H1][O][C][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 156.0
XLogP: -3.3
The molecule is a 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has a role as an epitope. It is a dimethylbenzimidazole and a monocarboxylic acid.
IUPAC name: 5-(2-amino-5,6-dimethylbenzimidazol-1-yl)pentanoic acid
SMILES: Cc1cc2[nH]c(=N)n(CCCCC(=O)O)c2cc1C
SELFIES: [C][C][=C][C][NH1][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C][=Ring1][=N][C][=C][Ring1][P][C]
InChI: InChI=1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)
Topological polar surface area: 81.1
XLogP: 2.0
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a polyphenol, a member of pterocarpans and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
IUPAC name: (6aR,11aR)-1-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
SELFIES: [C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][N][C@@H1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][O][Ring1][=C]
InChI: InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3/t15-,21+/m0/s1
Topological polar surface area: 68.2
XLogP: 4.2
The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.
IUPAC name: [3-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-oxopropyl] acetate
SMILES: COc1ccc(C(=O)C(COC(C)=O)Oc2ccccc2OC)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C20H22O7/c1-13(21)26-12-19(27-17-8-6-5-7-15(17)23-2)20(22)14-9-10-16(24-3)18(11-14)25-4/h5-11,19H,12H2,1-4H3
Topological polar surface area: 80.3
XLogP: 3.1
The molecule is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.
IUPAC name: (3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](OC[C@H]6O[C@H](OC[C@H]7O[C@H](OC[C@H]8OC(O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][=Branch2][Branch1][O][C@@H1][C@@H1][Branch2][Branch2][Ring2][O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring1][O][C][C@H1][O][C@H1][Branch2][=Branch1][C][O][C][C@H1][O][C@H1][Branch2][Ring2][P][O][C][C@H1][O][C@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Branch1][=C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=Branch1][O]
InChI: InChI=1S/C40H66O33/c41-1-9-17(43)31(57)39(66-9)73-32-24(50)10(2-42)67-40(32)64-8-16-23(49)30(56)38(72-16)63-7-15-22(48)29(55)37(71-15)62-6-14-21(47)28(54)36(70-14)61-5-13-20(46)27(53)35(69-13)60-4-12-19(45)26(52)34(68-12)59-3-11-18(44)25(51)33(58)65-11/h9-58H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33?,34+,35+,36+,37+,38+,39+,40+/m1/s1
Topological polar surface area: 503.0
XLogP: -12.1
The molecule is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.
IUPAC name: 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene
SMILES: CC(C)=CCCC(C)C1=CCC(C)=CC1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=C][C][C][Branch1][C][C][=C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3
Topological polar surface area: 0.0
XLogP: 4.7
The molecule is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
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][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C43H87NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t40?,41-,42+/m0/s1
Topological polar surface area: 69.6
XLogP: 18.0
The molecule is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is a conjugate base of a N-benzoyl-4-hydroxyanthranilic acid.
IUPAC name: 3-benzamido-4-carboxyphenolate
SMILES: O=C(O)c1ccc([O-])cc1N=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1
Topological polar surface area: 89.5
XLogP: 3.8
The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a tetrasaccharide derivative.
IUPAC name: N-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5S,6R)-5-(5-aminopentoxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-formamido-4-hydroxy-6-methyloxan-2-yl]oxy-5-formamido-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]formamide
SMILES: CO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](OCCCCCN)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C33H58N4O17/c1-14-18(35-11-38)21(41)28(32(46-5)49-14)53-31-25(45)27(20(37-13-40)16(3)48-31)52-33-29(22(42)19(36-12-39)15(2)50-33)54-30-24(44)23(43)26(17(4)51-30)47-10-8-6-7-9-34/h11-33,41-45H,6-10,34H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,29+,30-,31-,32+,33-/m1/s1
Topological polar surface area: 298.0
XLogP: -4.1
The molecule is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl. It derives from an octanoic acid.
IUPAC name: [(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H46O10/c1-3-5-7-9-11-13-20(27)32-16-18(34-21(28)14-12-10-8-6-4-2)17-33-25-24(31)23(30)22(29)19(15-26)35-25/h18-19,22-26,29-31H,3-17H2,1-2H3/t18-,19-,22+,23+,24-,25-/m1/s1
Topological polar surface area: 152.0
XLogP: 3.8
The molecule is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.
IUPAC name: trimethyl-[10-(trimethylazaniumyl)decyl]azanium
SMILES: C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
Topological polar surface area: 0.0
XLogP: 3.9
The molecule is a D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has a role as a human metabolite. It is a D-glucose and a (13)C-modified compound.
IUPAC name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)(2,3-13C2)oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[13C@H](O)[13C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][13C@H1][Branch1][C][O][13C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5+1,6+1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is a member of acetamides and a member of phosphinic acids. It derives from a glufosinate. It is a conjugate acid of a N-acetylphosphinothricin(2-).
IUPAC name: 2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES: CC(O)=NC(CCP(C)(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][O][C][C][P][Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)
Topological polar surface area: 104.0
XLogP: -1.8
The molecule is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxyphenyl and a 1,3-benzodioxol-5-yl group. It has been isolated from Terminalia sericea. It has a role as an antibacterial agent and a plant metabolite. It is a member of benzodioxoles, a member of phenols and an olefinic compound.
IUPAC name: 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]phenol
SMILES: C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc2c(c1)OCO2
SELFIES: [C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C19H18O3/c1-13(9-15-3-6-17(20)7-4-15)14(2)10-16-5-8-18-19(11-16)22-12-21-18/h3-8,11,20H,1-2,9-10,12H2
Topological polar surface area: 38.7
XLogP: 5.8
The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, a member of monochlorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone.
IUPAC name: 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILES: CCC/C(=N\OCC(C)Oc1ccc(Cl)cc1)C1=C(O)CC(C2CCCSC2)CC1=O
SELFIES: [C][C][C][/C][=Branch2][Ring1][Ring2][=N][\O][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][C][C][C][S][C][Ring1][=Branch1][C][C][Ring1][=N][=O]
InChI: InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/b26-21+
Topological polar surface area: 93.4
XLogP: 5.6