introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-tetracosanoyloxyoxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC
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][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C64H120O16S/c1-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-55(67)77-61-59(57(69)54(48-66)76-64(61)79-63-60(80-81(72,73)74)58(70)56(68)53(47-65)75-63)78-62(71)52(6)46-51(5)45-50(4)44-49(3)42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-2/h46,49-51,53-54,56-61,63-66,68-70H,7-45,47-48H2,1-6H3,(H,72,73,74)/b52-46+/t49-,50-,51-,53+,54+,56+,57+,58-,59-,60+,61+,63+,64+/m0/s1
Topological polar surface area: 253.0
XLogP: 21.0
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and a 2-hydroxy-3-methylacyl-CoA(4-). It derives from an isovaleryl-CoA(4-). It is a conjugate base of a 2-hydroxyisovaleryl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxy-3-methylbutanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)C(O)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-]
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][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/C26H44N7O18P3S/c1-13(2)17(35)25(39)55-8-7-28-15(34)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(36)24(49-14)33-12-32-16-21(27)30-11-31-22(16)33/h11-14,17-20,24,35-37H,5-10H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,17?,18-,19-,20+,24-/m1/s1
Topological polar surface area: 421.0
XLogP: -5.3
The molecule is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11S,12R)-EET. It is an enantiomer of an (11R,12S)-EET(1-).
IUPAC name: (5Z,8Z)-10-[(2S,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILES: CCCCC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m1/s1
Topological polar surface area: 52.7
XLogP: 6.1
The molecule is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of a (R)-camphorsulfonate. It is an enantiomer of a (S)-camphorsulfonic acid.
IUPAC name: [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILES: CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][N]
InChI: InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1
Topological polar surface area: 79.8
XLogP: 0.5
The molecule is a glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and a beta-L-fucose.
IUPAC name: (2S,3S,4R,5S,6R)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has a role as a metabolite and a hypoglycemic agent. It is a farnesane sesquiterpenoid and a tetrasaccharide derivative. It derives from a nerolidol.
IUPAC name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES: C=CC(C)(CC/C=C(/C)CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][S][C][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][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][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14-/t19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39?/m0/s1
Topological polar surface area: 276.0
XLogP: -0.8
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
IUPAC name: (2S,5R)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,5-diol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CC[C@@H](O)C(C)C
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25-,26-,27-/m0/s1
Topological polar surface area: 60.7
XLogP: 5.0
The molecule is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine.
IUPAC name: (2S)-6-acetamido-2-azaniumylhexanoate
SMILES: CC(O)=NCCCC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Topological polar surface area: 96.9
XLogP: -2.3
The molecule is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone.
IUPAC name: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILES: CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
Topological polar surface area: 85.6
XLogP: 2.4
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite.
IUPAC name: (3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][O]
InChI: InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1
Topological polar surface area: 58.2
XLogP: 2.4
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.
IUPAC name: [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@H]1Cc2c(O)cc(O)c([C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][=Branch1][#C][O][C@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][#Branch1][C@@H1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N][O][C@@H1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34+,35+/m0/s1
Topological polar surface area: 288.0
XLogP: 3.5
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid.
IUPAC name: ethyl (Z)-docos-13-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC
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][C]
InChI: InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-
Topological polar surface area: 26.3
XLogP: 10.1
The molecule is a beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a secondary allylic alcohol and a monoterpenoid.
IUPAC name: (4S)-2-[(Z)-but-2-enyl]-4-hydroxy-3-methylcyclopent-2-en-1-one
SMILES: C/C=C\CC1=C(C)[C@@H](O)CC1=O
SELFIES: [C][/C][=C][\C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-/t9-/m0/s1
Topological polar surface area: 37.3
XLogP: 0.7
The molecule is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a cholestanoid and a steroid saponin.
IUPAC name: [(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H](C)C(=O)CCC(C)C)OC[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][=C][O][C@H1][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][O][Branch1][C][C][C@@][Ring2][Ring1][#C][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C45H72O18/c1-20(2)7-10-28(48)21(3)45(56)32(62-42-39(59-22(4)47)38(30(50)19-58-42)63-40-36(54)33(51)29(49)18-57-40)16-27-25-9-8-23-15-24(11-13-43(23,5)26(25)12-14-44(27,45)6)60-41-37(55)35(53)34(52)31(17-46)61-41/h8,20-21,24-27,29-42,46,49-56H,7,9-19H2,1-6H3/t21-,24-,25+,26-,27-,29+,30-,31+,32-,33-,34+,35-,36+,37+,38-,39+,40-,41+,42-,43-,44-,45+/m0/s1
Topological polar surface area: 281.0
XLogP: 0.5
The molecule is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion.
IUPAC name: (2S,3S)-2-amino-3-hydroxybutanoic acid
SMILES: C[C@H](O)[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Topological polar surface area: 83.6
XLogP: -2.9
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group.
IUPAC name: 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3
Topological polar surface area: 63.6
XLogP: 7.7
The molecule is a cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles and a cyclitol ester. It derives from a myo-inositol.
IUPAC name: [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
SMILES: O=C(Cc1c[nH]c2ccccc12)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11?,12-,13+,14-,15-,16?/m0/s1
Topological polar surface area: 143.0
XLogP: -1.5
The molecule is a hydrochloride obtained by reaction of (S)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam hydrochloride.
IUPAC name: (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;hydrochloride
SMILES: CN1CCO[C@@H](c2ccccc2)c2ccccc2C1.Cl
SELFIES: [C][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C].[Cl]
InChI: InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H/t17-;/m0./s1
Topological polar surface area: 12.5
The molecule is an anthrafuran and meroterpenoid that is 2,3,11,11a-tetrahydroanthra[2,3-b]furan which is substituted by a 2-oxopropylidene group at position 2, a 3-methylbut-2-en-1-yl group at position 5, an oxo group at position 11, and hydroxy groups at positions 3a, 7, 9, and 10. It is one of the 'cryptic' secondary metabolites (i.e. expressed at very low levels in the absence of specific triggers and/or conditions) of Aspergillus fumogatus, obtained following the induction of the fungus with the actinomycete Streptomyces rapamycinicus. It has a role as a metabolite. It is a polyphenol, a meroterpenoid, an anthrafuran, an enone, a tertiary alcohol and an aromatic ketone.
IUPAC name: (2Z)-3a,7,9,10-tetrahydroxy-5-(3-methylbut-2-enyl)-2-(2-oxopropylidene)-4,11a-dihydro-3H-naphtho[2,3-f][1]benzofuran-11-one
SMILES: CC(=O)/C=C1/CC2(O)Cc3c(c(O)c4c(O)cc(O)cc4c3CC=C(C)C)C(=O)C2O1
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][O][C][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Ring1][Branch2][=C][Ring1][=N][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][O][Ring2][Ring1][O]
InChI: InChI=1S/C24H24O7/c1-11(2)4-5-15-16-7-13(26)8-18(27)19(16)21(28)20-17(15)10-24(30)9-14(6-12(3)25)31-23(24)22(20)29/h4,6-8,23,26-28,30H,5,9-10H2,1-3H3/b14-6-
Topological polar surface area: 124.0
XLogP: 3.6
The molecule is a tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxyoxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@@H]2C[C@](OC[C@@H](O)[C@H]3O[C@@](O[C@@H]4C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]4O)(C(=O)O)C[C@@H](O)[C@H]3O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][#Branch1][#Branch1][O][C@@H1][C][C@][Branch2][Branch1][#Branch2][O][C][C@@H1][Branch1][C][O][C@H1][O][C@@][Branch2][Ring1][=N][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Ring1][=C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring2][N][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-32(60-21,28(52)53)57-16-4-30(26(48)49,59-23(20(16)45)13(40)7-35)55-8-14(41)24-18(43)10(37)2-31(61-24,27(50)51)56-15-3-29(54,25(46)47)58-22(19(15)44)12(39)6-34/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1
Topological polar surface area: 497.0
XLogP: -8.4
The molecule is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and an organochlorine compound. It is a tautomer of a 3-chloro-D-alanine.
IUPAC name: (2S)-2-azaniumyl-3-chloropropanoate
SMILES: N[C@H](CCl)C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 67.8
XLogP: -2.1
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is a conjugate base of a (Z)-3-amino-2-methylacrylic acid.
IUPAC name: (Z)-3-amino-2-methylprop-2-enoate
SMILES: C/C(=C/N)C(=O)[O-]
SELFIES: [C][/C][=Branch1][Ring1][=C][/N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2-
Topological polar surface area: 66.2
XLogP: 0.9
The molecule is a nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. It has a role as a carcinogenic agent and a mutagen.
IUPAC name: 4-nitrosomorpholine
SMILES: O=NN1CCOCC1
SELFIES: [O][=N][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
Topological polar surface area: 41.9
XLogP: -0.4
The molecule is a pentacyclic triterpenoid that is friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a friedelin.
IUPAC name: (1R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILES: C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
SELFIES: [C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][C@][Ring1][Branch2][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][=C][C]
InChI: InChI=1S/C30H50O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27+,28+,29+,30-/m0/s1
Topological polar surface area: 37.3
XLogP: 8.8
The molecule is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.
IUPAC name: 1,2,4-triazolidine
SMILES: C1NCNN1
SELFIES: [C][N][C][N][N][Ring1][Branch1]
InChI: InChI=1S/C2H7N3/c1-3-2-5-4-1/h3-5H,1-2H2
Topological polar surface area: 36.1
XLogP: -0.9