introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is a tautomer of a psychosine sulfate.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
Topological polar surface area: 202.0
XLogP: 0.4
The molecule is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is an oxo carboxylic acid, a carbocyclic fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (9R,13R)-12-oxophytodienoate.
IUPAC name: 8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
SMILES: CC/C=C\C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][=C][C@H1][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1
Topological polar surface area: 54.4
XLogP: 4.7
The molecule is a 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a conjugate base of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-oxidophosphoryl]oxypropanoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1
Topological polar surface area: 162.0
XLogP: 11.2
The molecule is a metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has a role as a flame retardant, a mordant and an astringent. It is a metal sulfate, an aluminium salt and a potassium salt. It contains an aluminium(3+).
IUPAC name: aluminum;potassium;disulfate
SMILES: O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Al+3].[K+1]
InChI: InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4
Topological polar surface area: 177.0
The molecule is an anthocyanidin glycoside that is the cinnamate ester obtained by the formal condensation of 6''-hydroxy group of pelargonidin 3-O-beta-D-glucoside with trans-4-coumaric acid. It has a role as a plant metabolite. It is an anthocyanidin glycoside, a monosaccharide derivative and a cinnamate ester. It derives from a trans-4-coumaric acid and a pelargonidin 3-O-beta-D-glucoside.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=C1C=CC(=C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1
SELFIES: [O][=C][C][=C][C][=Branch2][Branch1][N][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1
Topological polar surface area: 187.0
The molecule is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate base of a NSC 56820.
IUPAC name: 2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
SMILES: Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)cc(S(=O)(=O)O)c1N
SELFIES: [C][C][=C][C][Branch2][Branch1][P][C][=Branch2][Ring1][#C][=C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring1][P][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring1][P][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][=N][N]
InChI: InChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-2
Topological polar surface area: 249.0
XLogP: 4.2
The molecule is a gibberellin ester that is the methyl ester of gibberellin A1. It is a gibberellin ester, a lactone, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a gibberellin A1.
IUPAC name: methyl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C20H26O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h11-14,21,24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1
Topological polar surface area: 93.1
XLogP: 0.6
The molecule is a nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups. It is a conjugate acid of a thiosultap(1-).
IUPAC name: 2-(dimethylamino)-1,3-bis(sulfosulfanyl)propane
SMILES: CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O
SELFIES: [C][N][Branch1][C][C][C][Branch1][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)
Topological polar surface area: 179.0
XLogP: -3.3
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and propionyl respectively. It derives from a hexadecanoic acid and a propionic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1
Topological polar surface area: 111.0
XLogP: 6.6
The molecule is a branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a branched-chain saturated fatty acid anion and a fatty acid anion 4:0. It derives from a propionate. It is a conjugate base of an isobutyric acid.
IUPAC name: 2-methylpropanoate
SMILES: CC(C)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1
Topological polar surface area: 40.1
XLogP: 1.5
The molecule is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the glucose residue at the reducing end is beta. It has a role as an antigen and an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[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@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1
Topological polar surface area: 436.0
XLogP: -10.1
The molecule is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration. It is a conjugate acid of a (3S)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-L-aspartic acid.
IUPAC name: (2R,3S)-2-amino-3-hydroxybutanedioic acid
SMILES: N[C@@H](C(=O)O)[C@H](O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1
Topological polar surface area: 121.0
XLogP: -4.4
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,5Z stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
IUPAC name: 6-[(1E,3E,5Z)-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 carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,4-lactone.
IUPAC name: (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
SMILES: O=C([O-])[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4+/m1/s1
Topological polar surface area: 127.0
XLogP: -1.1
The molecule is a branched amino hexasaccharide comprising a linear tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the reducing-end N-acetyl-beta-D-glucosamine residue is also linked (1->3) an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl disaccharide unit. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H74N4O31/c1-11(54)45-21-30(63)25(58)15(5-49)71-41(21)78-37-27(60)17(7-51)73-43(33(37)66)76-35-19(9-53)75-40(23(32(35)65)47-13(3)56)69-10-20-29(62)36(24(39(68)70-20)48-14(4)57)77-44-34(67)38(28(61)18(8-52)74-44)79-42-22(46-12(2)55)31(64)26(59)16(6-50)72-42/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,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-,41+,42+,43+,44+/m1/s1
Topological polar surface area: 542.0
XLogP: -11.7
The molecule is a sulfonamide that is aminomethanesulfonic acid in which a hydrogen attached to the carbon has been replaced by a 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl group and in which a hydrogen attached to the amino group has been replaced by a p-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl group. It is a sulfonamide, an aromatic ether, a member of pyridazines, an amino sulfonic acid and a pyrazolone.
IUPAC name: (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino]methanesulfonic acid
SMILES: COc1ccc(NS(=O)(=O)c2ccc(NC(c3c(C)n(C)n(-c4ccccc4)c3=O)S(=O)(=O)O)cc2)nn1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][N][=N][Ring2][Ring2][Ring2]
InChI: InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)
Topological polar surface area: 188.0
XLogP: 1.6
The molecule is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a dTDP-beta-L-rhamnose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][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][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1
Topological polar surface area: 257.0
XLogP: -5.2
The molecule is a beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lupulone.
IUPAC name: 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
SMILES: CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][O-1]
InChI: InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1
Topological polar surface area: 77.4
XLogP: 6.8
The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-icosenoic acid in which the pro-R hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.
IUPAC name: (E,19R)-19-hydroxyicos-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h16,18-19,21H,2-15,17H2,1H3,(H,22,23)/b18-16+/t19-/m1/s1
Topological polar surface area: 57.5
XLogP: 7.5
The molecule is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.
IUPAC name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinolin-2-ium
SMILES: Cc1c[nH+]cc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12
SELFIES: [C][C][=C][NH1+1][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C@@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+2/t13-/m0/s1
Topological polar surface area: 76.5
XLogP: 1.9
The molecule is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has a role as an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor and a xenobiotic. It is a macrolide antibiotic, a polyketide, a monosaccharide derivative, an epoxide, an acetate ester and a semisynthetic derivative. It derives from an oleandomycin.
IUPAC name: [(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
Topological polar surface area: 184.0
XLogP: 4.3
The molecule is a nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. It is a dicarboxylic acid, a non-proteinogenic L-alpha-amino acid, a member of phenols, an aromatic ether and a nocardicin. It derives from a L-homoserine and a D-4-hydroxyphenylglycine. It is a tautomer of an isonocardicin A zwitterion.
IUPAC name: (2S)-2-amino-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILES: N[C@@H](CCOc1ccc(/C(=N/O)C(O)=N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=Branch1][Ring1][=N][/O][C][Branch1][C][O][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17-,19+/m0/s1
Topological polar surface area: 212.0
XLogP: -1.1