introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pentasaccharide derivative that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the mannosyl group has been glycosylated by alpha-D-mannopyranosyl groups at positions 3 and 6. It is an amino sugar and a pentasaccharide derivative. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][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][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][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34+/m1/s1
Topological polar surface area: 445.0
XLogP: -10.6
The molecule is an organic sodium salt that is the disodium salt of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is used as the erythrocyte stain in Garvey's method for elastic, fibrin and collagen as well as a substitute for martius yellow in Lendrum's MSB. It has a role as a histological dye, a food colouring and an allergen. It contains a lissamine fast yellow(2-).
IUPAC name: disodium;2,5-dichloro-4-[5-methyl-3-oxo-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
SMILES: Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+]
SELFIES: [C][C][NH1][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][Cl][C][=Branch1][C][=O][C][=Ring2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2].[Na+1].[Na+1]
InChI: InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,21H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
Topological polar surface area: 188.0
The molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid with the amino group of N-methylbenzylamine It has a role as an antifungal agent. It is a 1,2-benzisothiazole, a lactam and a monocarboxylic acid amide.
IUPAC name: N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES: CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
SELFIES: [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C17H16N2O2S/c1-18(11-13-7-3-2-4-8-13)16(20)12-19-17(21)14-9-5-6-10-15(14)22-19/h2-10H,11-12H2,1H3
Topological polar surface area: 65.9
XLogP: 2.5
The molecule is a peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Val.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-methylpropyl]amino]-5-oxopentanoate
SMILES: CC(C)[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][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]
InChI: InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-1/t6-,8-/m0/s1
Topological polar surface area: 137.0
XLogP: -1.5
The molecule is a DiHETE consisting of arachidonic acid having the two hydroxy substituents located at position 17 and 18. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It derives from an arachidonic acid.
IUPAC name: (5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-
Topological polar surface area: 77.8
XLogP: 3.8
The molecule is a lysophosphatidylcholine 18:0 in which the acyl substituent is located at position 1 and is specified as stearoyl. It has a role as a mouse metabolite and an apoptosis inducer. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 18:0. It derives from an octadecanoic acid.
IUPAC name: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
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@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 6.6
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](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-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][#Branch1][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][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1
Topological polar surface area: 438.0
XLogP: -2.5
The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isotridecanoic acid It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of an isotridecanoyl-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] 11-methyldodecanethioate
SMILES: CC(C)CCCCCCCCCC(=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][Branch1][C][C][C][C][C][C][C][C][C][C][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/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29+,33-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.2
The molecule is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.
IUPAC name: 2-[4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES: C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
SELFIES: [C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1
Topological polar surface area: 145.0
XLogP: -8.2
The molecule is a zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of an alpha-D-galactosamine 1-phosphate(1-). It is a tautomer of an alpha-D-galactosamine 1-phosphate.
IUPAC name: [(2R,3R,4R,5R,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 167.0
XLogP: -6.3
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][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][N]
InChI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39H,3-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.1
The molecule is a pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a primary alcohol, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from an usaramine.
IUPAC name: (1R,4E,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C/C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
SELFIES: [C][/C][=C][\C][C@@H1][Branch1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][=C][C][N+1][Branch1][C][O-1][C][C][C@@H1][Branch1][#Branch1][O][C][Ring2][Ring1][=Branch1][=O][C@@H1][Ring1][N][Ring1][=Branch2]
InChI: InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1
Topological polar surface area: 111.0
XLogP: 0.0
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)propanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylsulfanylpropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CSCCC(=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][S][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/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.4
The molecule is a dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. It is a dicarboxylic acid monoamide, a secondary amino compound, a non-proteinogenic alpha-amino acid and an asparagine derivative. It derives from an asparagine.
IUPAC name: 4-amino-2-(ethylamino)-4-oxobutanoic acid
SMILES: CCNC(CC(=N)O)C(=O)O
SELFIES: [C][C][N][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)
Topological polar surface area: 92.4
XLogP: -3.6
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a lochnericine.
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@@]12CC(C(=O)OC)=C3[NH2+]c4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
SELFIES: [C][C][C@@][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][Branch1][#Branch2][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][Branch2][Ring1][=Branch2]
InChI: InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1
Topological polar surface area: 55.3
XLogP: 2.5
The molecule is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones.
IUPAC name: (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
SMILES: COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][Ring1][=Branch1][O][C@@H1][Ring1][N][C][O][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=N]
InChI: InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
Topological polar surface area: 83.4
XLogP: 3.0
The molecule is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-benzoylglycine.
IUPAC name: 2-benzamidoacetate
SMILES: O=C([O-])CN=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1
Topological polar surface area: 69.2
XLogP: 1.0
The molecule is a glucotriose consisting of alpha-D-glucopyranose in which the hydroxy groups at 2 and 3 have each been converted into the corresponding beta-D-glucopyranosyl derivatives.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16+,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is a conjugate base of a carnosine and a carnosine zwitterion.
IUPAC name: (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES: NCCC([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1
Topological polar surface area: 124.0
XLogP: -3.3
The molecule is a cumate that is the conjugate base of p-cumic acid. It has a role as a plant metabolite. It is a conjugate base of a p-cumic acid.
IUPAC name: 4-propan-2-ylbenzoate
SMILES: CC(C)c1ccc(C(=O)[O-])cc1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1
Topological polar surface area: 40.1
XLogP: 4.0
The molecule is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It derives from an oleic acid.
IUPAC name: [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=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][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]
InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
Topological polar surface area: 72.8
XLogP: 14.3
The molecule is a phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite, an antioxidant and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a phlorotannin and an aromatic ether. It derives from an eckol and a phloroglucinol.
IUPAC name: 4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(O)cc4O)cc2O3)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch2][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][P][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring1][P][O][Ring2][Ring1][Branch1][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C24H16O12/c25-9-1-10(26)3-12(2-9)34-22-17(31)8-18(32)23-24(22)36-21-16(30)6-13(7-19(21)35-23)33-20-14(28)4-11(27)5-15(20)29/h1-8,25-32H
Topological polar surface area: 199.0
XLogP: 3.3
The molecule is a diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has a role as a metabolite. It is a diterpenoid, a gamma-lactone, a delta-lactone, an epoxide, a sulfone, a tertiary alcohol and an organic heterohexacyclic compound.
IUPAC name: (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
SMILES: C[C@]12C(=O)O[C@@H]3[C@H]4O[C@@]45C(=CC(=O)O[C@@H]5[C@@](C)(O)CS(C)(=O)=O)[C@@](C)(C[C@@H]4O[C@@H]41)[C@@H]32
SELFIES: [C][C@][C][=Branch1][C][=O][O][C@@H1][C@H1][O][C@@][Ring1][Ring1][C][=Branch2][Ring1][#Branch2][=C][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@][Branch1][C][C][Branch1][#Branch2][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][N][C@@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=N]
InChI: InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
Topological polar surface area: 140.0
XLogP: -1.1
The molecule is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of a thermospermine.
IUPAC name: 4-azaniumylbutyl-[3-(3-azaniumylpropylazaniumyl)propyl]azanium
SMILES: [NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][NH2+1][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4
Topological polar surface area: 88.5
XLogP: -1.1