introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
IUPAC name: 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILES: COc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1
SELFIES: [C][O][C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12+
Topological polar surface area: 35.5
XLogP: 5.3
The molecule is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite.
IUPAC name: 7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]
InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
Topological polar surface area: 66.8
XLogP: 3.3
The molecule is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
SELFIES: [C][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C]
InChI: InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
Topological polar surface area: 85.2
XLogP: 2.0
The molecule is a docosanoid that is (8E,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7 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 T4(1-).
IUPAC name: (8E,10Z,14E,16Z,19Z)-7,13-dihydroxydocosa-8,10,14,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C=C\C(O)C/C=C\C=C\C(O)CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-4-5-6-7-10-15-20(23)16-11-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-8,10-12,15,17,20-21,23-24H,2,5,9,13-14,16,18-19H2,1H3,(H,25,26)/b4-3-,7-6-,11-8-,15-10+,17-12+
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dioleoyl phosphatidic acid.
IUPAC name: 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][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][C][C][C][C]
InChI: InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-
Topological polar surface area: 125.0
XLogP: 13.1
The molecule is an alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. It is a conjugate base of a glutamine.
IUPAC name: 2,5-diamino-5-oxopentanoate
SMILES: N=C([O-])CCC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][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)/p-1
Topological polar surface area: 109.0
XLogP: -2.5
The molecule is the pyranose form of N-acetylmuramic acid. It derives from a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose.
IUPAC name: (2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1
Topological polar surface area: 146.0
XLogP: -2.1
The molecule is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol.
IUPAC name: 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
SMILES: C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
Topological polar surface area: 50.9
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. It is a lysophosphatidylethanolamine 18:1 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1
Topological polar surface area: 128.0
XLogP: 2.5
The molecule is the L-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-methionine. It is an enantiomer of a D-methioninium.
IUPAC name: [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium
SMILES: CSCC[C@H]([NH3+])C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1
Topological polar surface area: 90.2
XLogP: -1.9
The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 438.0
XLogP: -1.5
The molecule is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][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][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19-,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.3
The molecule is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplatensimide A.
IUPAC name: methyl (2S)-5-amino-2-[[(E)-5-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpent-2-enoyl]amino]-5-oxopentanoate
SMILES: COC(=O)[C@H](CCC(=N)O)N=C(O)/C(C)=C/CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][/C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@H1][C][C@H1][Branch1][O][O][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][C@H1][Ring1][#Branch2][Ring1][S]
InChI: InChI=1S/C26H36N2O6/c1-15(22(31)28-17(23(32)33-4)7-8-20(27)30)6-5-10-24(2)19(29)9-11-26-13-16-12-18(21(24)26)34-25(16,3)14-26/h6,9,11,16-18,21H,5,7-8,10,12-14H2,1-4H3,(H2,27,30)(H,28,31)/b15-6+/t16-,17+,18+,21+,24-,25+,26+/m1/s1
Topological polar surface area: 125.0
XLogP: 1.7
The molecule is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid.
IUPAC name: 3-methylbut-2-enal
SMILES: CC(C)=CC=O
SELFIES: [C][C][Branch1][C][C][=C][C][=O]
InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Topological polar surface area: 17.1
XLogP: 1.2
The molecule is a pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, an acetate ester and a diol. It derives from a onetine.
IUPAC name: [(1R,4S,6R,7R,11Z)-4-hydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
SMILES: CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)C2=O
SELFIES: [C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][C][=Branch1][C][=O][O][C][/C][=C][/C][N][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C@H1][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1
Topological polar surface area: 140.0
XLogP: 0.8
The molecule is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a 4alpha-formyl steroid. It is a tautomer of a 4alpha-formyl-5alpha-cholest-7-en-3beta-ol.
IUPAC name: (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][=O][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1
Topological polar surface area: 37.3
XLogP: 7.7
The molecule is a 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,15S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,17-triol
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)C[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1
Topological polar surface area: 60.7
XLogP: 3.0
The molecule is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-).
IUPAC name: N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
Topological polar surface area: 116.0
XLogP: 3.9
The molecule is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has a role as a herbicide and a synthetic auxin. It is a member of pyrimidines, a member of cyclopropanes and an organochlorine pesticide. It contains a primary amino group. It is a conjugate acid of an aminocyclopyrachlor(1-).
IUPAC name: 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid
SMILES: N=c1[nH]c(C2CC2)nc(C(=O)O)c1Cl
SELFIES: [N][=C][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][Cl]
InChI: InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)
Topological polar surface area: 89.1
XLogP: 0.9
The molecule is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a 9-HPODE(1-). It is a conjugate base of a linoleic acid.
IUPAC name: (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-
Topological polar surface area: 40.1
XLogP: 7.2
The molecule is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a diol, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin and a disaccharide derivative.
IUPAC name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]4O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C][C][C@@][Branch1][C][C][C@H1][C][=Branch2][Ring1][=Branch2][=C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@H1][Branch1][C][O][C][C@H1][Ring1][S][C][Branch1][C][C][C][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][S][O]
InChI: InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1
Topological polar surface area: 245.0
XLogP: 1.8
The molecule is a tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.
IUPAC name: (2S)-2-[[(2S)-2-amino-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CCCCN=C(O)[C@@H](N)CCS)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32N4O4S/c1-10(2)9-13(16(23)24)20-15(22)11(17)5-3-4-7-19-14(21)12(18)6-8-25/h10-13,25H,3-9,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-/m0/s1
Topological polar surface area: 149.0
XLogP: -2.7
The molecule is the methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It has a role as a vasodilator agent and an alpha-adrenergic antagonist. It contains a dihydroergocristine.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
SMILES: CC(C)[C@@]1(N=C(O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C@@][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring2][=Branch2][=O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
Topological polar surface area: 181.0
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 6-hydroxyhexanoic acid. It is a conjugate acid of an oscr#12(1-).
IUPAC name: 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][N][O][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][S][O]
InChI: InChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1
Topological polar surface area: 96.2
XLogP: 0.0
The molecule is the benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It contains a mesoridazine.
IUPAC name: benzenesulfonic acid;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine
SMILES: CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21.O=S(=O)(O)c1ccccc1
SELFIES: [C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][P].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)
Topological polar surface area: 131.0
The molecule is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is a conjugate base of a fructosyllysine.
IUPAC name: (2S)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoate
SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C][N][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p-1/t7-,9+,10+,11+/m0/s1
Topological polar surface area: 176.0
XLogP: -4.9