introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-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]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@@H](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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][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)9(24)13(28)17(31-4)34-15-10(25)8(23)5(2-20)32-18(15)33-14-6(3-21)30-16(29)12(27)11(14)26/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: -6.3
The molecule is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.
IUPAC name: naphthalen-1-ol
SMILES: Oc1cccc2ccccc12
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
Topological polar surface area: 20.2
XLogP: 2.8
The molecule is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-).
IUPAC name: [(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)nc1O
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][C][C][C][=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]
InChI: InChI=1S/C16H24N2O15P2/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/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1
Topological polar surface area: 248.0
XLogP: -4.4
The molecule is a monocarboxylic acid anion that is the conjugate base of (R)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-lorglumide. It is an enantiomer of a (S)-lorglumide(1-).
IUPAC name: (4R)-4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
SMILES: CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])N=C(O)c1ccc(Cl)c(Cl)c1
SELFIES: [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1/t19-/m1/s1
Topological polar surface area: 89.5
XLogP: 6.1
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of a 4-carboxylato-2-thioxobutanoyl-CoA(5-). It is a tautomer of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA.
IUPAC name: 5-[2-[3-[[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]ethylsulfanyl]-5-oxo-4-sulfanylidenepentanoic acid
SMILES: CC(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(O)C(O)=NCCC(O)=NCCSC(=O)C(=S)CCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=Branch1][C][=S][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,18-,19-,20?,24-/m1/s1
Topological polar surface area: 458.0
XLogP: -5.7
The molecule is a flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-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 dalnigrein.
IUPAC name: 6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)chromen-7-olate
SMILES: COc1cc2c(=O)c(-c3cc(OC)c(OC)cc3OC)coc2cc1[O-]
SELFIES: [C][O][C][=C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C][=C][O][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][O-1]
InChI: InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1
Topological polar surface area: 86.3
XLogP: 3.4
The molecule is the cation resulting from the removal of a proton from the N(3) position of methohexital. It is a conjugate base of a methohexital.
IUPAC name: 5-hex-3-yn-2-yl-1-methyl-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate
SMILES: C=CCC1(C(C)C#CCC)C(=O)N(C)C(=O)N=C1[O-]
SELFIES: [C][=C][C][C][Branch1][=Branch2][C][Branch1][C][C][C][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1]
InChI: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1
Topological polar surface area: 72.8
XLogP: 2.8
The molecule is conjugate base of ouabagenin; major species at pH 7.3. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabagenin.
IUPAC name: 4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan-2-olate
SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1coc([O-])c1
SELFIES: [C][C@][C][C@@H1][Branch1][C][O][C@H1][C@@H1][Branch2][Ring1][Branch2][C][C][C@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@][Ring1][=N][Ring1][=Branch2][C][O][C@@][Ring2][Ring1][Ring2][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][Branch2][C][=C][O][C][Branch1][C][O-1][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,10,13-17,19,24-30H,2-5,7-9,11H2,1H3/p-1/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
Topological polar surface area: 158.0
XLogP: 1.8
The molecule is a pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has a role as a toxin and a fungal metabolite. It is a pyridine nucleoside, an imine and a pyridinemonocarboxylic acid. It derives from a D-ribosylnicotinic acid.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridine-3-carboxylic acid
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(=O)O
SELFIES: [N][=C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring1][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H14N2O6/c12-6-1-2-13(3-5(6)11(17)18)10-9(16)8(15)7(4-14)19-10/h1-3,7-10,12,14-16H,4H2,(H,17,18)/t7-,8-,9-,10-/m1/s1
Topological polar surface area: 134.0
XLogP: -1.4
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-dipalmitoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-dipalmitoyl-sn-glycerol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
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][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-2/t36-,37-,41-,42-,43-/m1/s1
Topological polar surface area: 269.0
XLogP: 10.4
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)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][C@@H1][Branch1][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)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1
Topological polar surface area: 133.0
XLogP: 4.7
The molecule is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. It derives from a benzoyl-CoA and a 3-fluorobenzoic acid.
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] 3-fluorobenzenecarbothioate
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)c1cccc(F)c1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.9
The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
IUPAC name: [(2S)-2,3-dihydroxypropyl] [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO
SELFIES: [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@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1
Topological polar surface area: 146.0
XLogP: 4.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-ribofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose.
IUPAC name: [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1
Topological polar surface area: 129.0
XLogP: 15.6
The molecule is an optically active form of sulpiride having (R)-configuration. The active enantiomer of the racemic drug sulpiride. It is an enantiomer of a (S)-(-)-sulpiride.
IUPAC name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
SMILES: CCN1CCC[C@@H]1CN=C(O)c1cc(S(N)(=O)=O)ccc1OC
SELFIES: [C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]
InChI: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1
Topological polar surface area: 110.0
XLogP: 0.6
The molecule is a diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a xenobiotic, a rat metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a triol and a tertiary amino compound. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES: COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2
SELFIES: [C][O][C][C@@][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Branch2][Branch1][#Branch2][C@H1][Branch1][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][=N][Ring1][#Branch1][C@][Branch1][C][O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][Branch1][Branch2][C][C@H1][Ring1][#C][Ring2][Ring1][Branch2][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring2][Ring1][Branch1][O][N][Branch1][C][C][C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
Topological polar surface area: 127.0
XLogP: 0.3
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1
Topological polar surface area: 69.6
XLogP: 16.1
The molecule is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of an acid green 5(2-).
IUPAC name: ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
SMILES: CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1
SELFIES: [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Branch1][O][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1
Topological polar surface area: 195.0
XLogP: 4.8
The molecule is a linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages. It has a role as a marine metabolite. It derives from a galactan.
IUPAC name: (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4S,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H]3OC[C@@H]2O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5OC[C@@H]4O[C@@H](O)[C@H]5O)[C@@H]2O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C@H1][O][C][C@@H1][Ring1][Branch1][O][C@@H1][Branch2][Ring2][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][C][O][C@H1][C@H1][O][C][C@@H1][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1
Topological polar surface area: 285.0
XLogP: -6.5
The molecule is a glutamic semialdehyde that is L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has a role as a Saccharomyces cerevisiae metabolite, a mouse metabolite and a human metabolite. It derives from a L-glutamic 5-semialdehyde. It is a tautomer of a L-4-hydroxyglutamate semialdehyde zwitterion.
IUPAC name: (2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid
SMILES: N[C@@H](C[C@@H](O)C=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1
Topological polar surface area: 101.0
XLogP: -4.1
The molecule is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
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][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,52H,4-16,18-19,21-24,29-51H2,1-3H3/b20-17-,27-25-,28-26-/t52-/m1/s1
Topological polar surface area: 78.9
XLogP: 21.6
The molecule is an N-acyl-L-amino acid obtained by condensation of the carboxy group of 4-{[(imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoic acid with the amino group of L-leucine. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a L-leucine derivative, a N-acyl-L-amino acid, a member of naphthalenes, a biaryl, a member of imidazoles, a member of benzamides, a substituted aniline and a secondary amino compound. It is a conjugate base of a GGTI-2133 free base(1+).
IUPAC name: (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)c1ccc(NCc2cnc[nH]2)cc1-c1cccc2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H28N4O3/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t25-/m0/s1
Topological polar surface area: 107.0
XLogP: 5.0
The molecule is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine.
IUPAC name: (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)C[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
Topological polar surface area: 130.0
XLogP: -2.8
The molecule is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups. It derives from a scyllo-inositol.
IUPAC name: (1S,3R,4S,6R)-4,6-diaminocyclohexane-1,2,3,5-tetrol
SMILES: N[C@@H]1C(O)[C@H](N)[C@@H](O)C(O)[C@H]1O
SELFIES: [N][C@@H1][C][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3?,4+,5-,6?
Topological polar surface area: 133.0
XLogP: -4.2