introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.
IUPAC name: (2S,3S,4S,5R)-2-[(2R,3S,4R,5R)-2-[(2R,3S,4S,5S)-5-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C@H1][O][C@H1][Branch2][Branch1][C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C21H36O17/c1-31-18-13(28)11(26)9(36-18)5-32-19-15(30)16(8(4-24)35-19)37-21-17(12(27)7(3-23)34-21)38-20-14(29)10(25)6(2-22)33-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m1/s1
Topological polar surface area: 256.0
XLogP: -5.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of nicotinic acid-adenine dinucleotide phosphate. It is a conjugate base of a nicotinic acid-adenine dinucleotide phosphate.
IUPAC name: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][S][N+1][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-4/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Topological polar surface area: 373.0
XLogP: -6.0
The molecule is a 2,4-diaminobutyric acid that has R-configuration. It has a role as a bacterial metabolite. It derives from a butyric acid. It is an enantiomer of a L-2,4-diaminobutyric acid.
IUPAC name: (2R)-2,4-diaminobutanoic acid
SMILES: NCC[C@@H](N)C(=O)O
SELFIES: [N][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1
Topological polar surface area: 89.3
XLogP: -4.6
The molecule is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and docosanoyl respectively. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
IUPAC name: [(2R)-2-docosanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)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][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/t45-/m1/s1
Topological polar surface area: 94.1
XLogP: 17.1
The molecule is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring2][Ring1][C][S][S][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][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 383.0
XLogP: -6.5
The molecule is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of hexacosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexacosanoate.
IUPAC name: (2R)-2-hydroxyhexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)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][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m1/s1
Topological polar surface area: 57.5
XLogP: 11.8
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 19-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 19-hydroxynonadecanoic acid. It is a conjugate acid of an oscr#34(1-).
IUPAC name: 19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][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][Branch1][C][O][C][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)/t21-,22+,23+,25+/m0/s1
Topological polar surface area: 96.2
XLogP: 7.0
The molecule is a triterpenoid saponin that is maslinic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a maslinic acid.
IUPAC name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][=C][O][C@H1][C@H1][Branch2][#Branch1][=Branch2][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][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][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch1][C][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C@][Ring2][Ring1][#C][Branch1][C][C][C][C][Ring2][Ring2][#Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C48H78O18/c1-21-29(52)32(55)35(58)39(61-21)64-37-34(57)31(54)26(20-50)63-41(37)66-42(60)48-15-13-43(2,3)17-23(48)22-9-10-28-45(6)18-24(51)38(65-40-36(59)33(56)30(53)25(19-49)62-40)44(4,5)27(45)11-12-47(28,8)46(22,7)14-16-48/h9,21,23-41,49-59H,10-20H2,1-8H3/t21-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1
Topological polar surface area: 295.0
XLogP: 2.0
The molecule is a dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine. It is a dicarboxylic acid diamide and a glycosyl glycoside derivative.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-(dioctadecylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-N,N-dioctadecyloxane-2-carboxamide
SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@H](C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[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][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@H1][O][C@H1][Branch2][Branch1][P][O][C@H1][O][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1
Topological polar surface area: 190.0
XLogP: 31.5
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(1,4-dihydroxy-3-methylnaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: Cc1c(SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)c(O)c2ccccc2c1O
SELFIES: [C][C][=C][Branch2][Ring1][P][S][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][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C21H25N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14,28-29H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/p-1/t13-,14-/m0/s1
Topological polar surface area: 232.0
XLogP: -0.4
The molecule is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has a role as an antidote and an antioxidant. It is a tautomer of a thioproline.
IUPAC name: 1,3-thiazolidin-3-ium-4-carboxylate
SMILES: O=C(O)C1CSCN1
SELFIES: [O][=C][Branch1][C][O][C][C][S][C][N][Ring1][Branch1]
InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
Topological polar surface area: 82.0
XLogP: -1.7
The molecule is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin B.
IUPAC name: [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
SMILES: CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][P][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Topological polar surface area: 138.0
XLogP: 2.7
The molecule is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.
IUPAC name: (6aR,10aR)-7,9-dimethyl-4,6,6a,9,10,10a-hexahydroindolo[4,3-fg]quinolin-7-ium
SMILES: CC1C=[N+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1
SELFIES: [C][C][C][=N+1][Branch1][C][C][C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][P]
InChI: InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1
Topological polar surface area: 18.8
XLogP: 2.1
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxycytosine 5'-monophosphate(2-). It is an enantiomer of a 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine.
IUPAC name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][Branch1][C][O][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Topological polar surface area: 155.0
XLogP: -3.4
The molecule is a hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7. It contains a nickel sulfate.
IUPAC name: nickel(2+);sulfate;heptahydrate
SMILES: O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Ni+2]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Ni+2]
InChI: InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2
Topological polar surface area: 95.6
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#32 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#32 and a (3R)-3,18-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhos#32(1-).
IUPAC name: (3R)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyoctadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C24H46O7/c1-19-21(26)18-22(27)24(31-19)30-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(25)17-23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)/t19-,20+,21+,22+,24+/m0/s1
Topological polar surface area: 116.0
XLogP: 5.1
The molecule is an L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a dihomomethionine. It is a tautomer of a L-dihomomethionine zwitterion.
IUPAC name: (2S)-2-amino-6-methylsulfanylhexanoic acid
SMILES: CSCCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
Topological polar surface area: 88.6
XLogP: -1.5
The molecule is a leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a bronchoconstrictor agent, a human metabolite and a mouse metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene C4(2-).
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
Topological polar surface area: 242.0
XLogP: 0.7
The molecule is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite.
IUPAC name: 3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES: N=C(N)N1CCc2ccccc2C1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
InChI: InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
Topological polar surface area: 53.1
XLogP: 0.8
The molecule is an amino disaccharide consisting of an N-acetyl-alpha-L-fucosaminyl residue linked (1->3) to an N-acetyl-alpha-D-fucosamine residue. It has a role as an epitope.
IUPAC name: N-[(2S,3S,4S,5S,6S)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2N=C(C)O)O[C@@H](C)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch2][Ring1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][C@@H1][Ring1][=Branch2][N][=C][Branch1][C][C][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C16H28N2O9/c1-5-11(21)13(23)9(17-7(3)19)16(26-5)27-14-10(18-8(4)20)15(24)25-6(2)12(14)22/h5-6,9-16,21-24H,1-4H3,(H,17,19)(H,18,20)/t5-,6+,9-,10+,11+,12-,13-,14+,15?,16-/m0/s1
Topological polar surface area: 167.0
XLogP: -3.2
The molecule is a farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has a role as a plant metabolite, a fungal metabolite and an antimicrobial agent. It is a farnesane sesquiterpenoid, a primary alcohol and a polyprenol.
IUPAC name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O]
InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
Topological polar surface area: 20.2
XLogP: 4.8
The molecule is a diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium ion and a diester.
IUPAC name: 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][#Branch1][Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N+1][Ring1][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Branch1][#C][O][C]
InChI: InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
Topological polar surface area: 126.0
XLogP: 7.9
The molecule is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane.
IUPAC name: dodecanal
SMILES: CCCCCCCCCCCC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
Topological polar surface area: 17.1
XLogP: 4.9
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
IUPAC name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
SMILES: CCCCCCCCCCC/C=C/C(O)=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][Branch1][C][O][=N][C@H1][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][O][C@H1][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1
Topological polar surface area: 306.0
XLogP: 0.0