introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a (3R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3R)-3-carboxy-3-hydroxypropanoic acid. It derives from a (R)-malic acid. It is a conjugate acid of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-).
IUPAC name: (2R)-4-[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]ethylsulfanyl]-2-hydroxy-4-oxobutanoic 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@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@H](O)C(=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@@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@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 447.0
XLogP: -6.8
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-14-hydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1O
SELFIES: [C][/C][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C36H45BrN4O7/c1-19-15-20(2)32(44)22(4)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(18-31(43)48-21(3)16-19)24-11-13-25(42)14-12-24/h7-15,19,21-23,29-30,32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)/b20-15+/t19-,21-,22-,23-,29+,30+,32?/m0/s1
Topological polar surface area: 161.0
XLogP: 4.5
The molecule is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of a sphinga-4E,14Z-dienine.
IUPAC name: [(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]azanium
SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
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][NH3+1][C][O]
InChI: InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/p+1/b5-4-,15-14+/t17-,18+/m0/s1
Topological polar surface area: 68.1
XLogP: 4.4
The molecule is a monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has a role as a human metabolite. It is a monohydroxy-5beta-cholanic acid, a bile acid and a 7alpha-hydroxy steroid.
IUPAC name: (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.6
The molecule is a glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has a role as a plant metabolite.
IUPAC name: (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a 2-methoxyresorcinol sulfate.
IUPAC name: (3-hydroxy-2-methoxyphenyl) sulfate
SMILES: COc1c([O-])cccc1OS(=O)(=O)O
SELFIES: [C][O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)/p-1
Topological polar surface area: 104.0
XLogP: 0.5
The molecule is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 20-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-pregnane.
IUPAC name: (5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16+,17-,18+,19+,20+,21-/m1/s1
Topological polar surface area: 37.3
XLogP: 4.8
The molecule is a trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a beta-D-glucoside and a trisaccharide derivative. It derives from a but-3-yn-1-ol.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-but-3-ynoxy-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: C#CCCO[C@@H]1O[C@H](CO)[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]3O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][#C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C24H39NO16/c1-3-4-5-36-22-13(25-9(2)29)16(32)20(12(8-28)39-22)40-24-19(35)21(15(31)11(7-27)38-24)41-23-18(34)17(33)14(30)10(6-26)37-23/h1,10-24,26-28,30-35H,4-8H2,2H3,(H,25,29)/t10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,24+/m1/s1
Topological polar surface area: 267.0
XLogP: -5.2
The molecule is a D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-asparagine.
IUPAC name: (2R)-4-amino-2-azaniumyl-4-oxobutanoate
SMILES: N=C(O)C[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
Topological polar surface area: 111.0
XLogP: -2.8
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid.
IUPAC name: (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-31H2,1H3,(H,33,34)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 13.4
The molecule is a nitrogen hydride. It is a conjugate base of a hydrazinium(2+). It is a conjugate acid of a hydrazine.
IUPAC name: aminoazanium
SMILES: N[NH3+]
SELFIES: [N][NH3+1]
InChI: InChI=1S/H4N2/c1-2/h1-2H2/p+1
Topological polar surface area: 53.7
XLogP: -1.5
The molecule is a glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
IUPAC name: (2R,3S,4S,5S,6S)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][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][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/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 piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).
IUPAC name: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
SMILES: CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
Topological polar surface area: 55.6
XLogP: 3.7
The molecule is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.
IUPAC name: (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
SELFIES: [C][C][N][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S]
InChI: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
Topological polar surface area: 151.0
XLogP: 0.4
The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It derives from a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] docosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 389.0
XLogP: 4.9
The molecule is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose.
IUPAC name: [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][#Branch1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Ring2][Ring2][#Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
Topological polar surface area: 377.0
XLogP: 1.5
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is a tautomer of a Gly-Met.
IUPAC name: (2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](N=C(O)CN)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Topological polar surface area: 122.0
XLogP: -2.5
The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-).
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-(phosphonooxymethyl)oxolan-2-yl] hydrogen 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](COP(=O)(O)O)[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][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C55H92O11P2/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)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/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: 172.0
XLogP: 14.0
The molecule is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has a role as a reducing agent.
IUPAC name: (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol
SMILES: O[C@H](CS)[C@@H](O)CS
SELFIES: [O][C@H1][Branch1][Ring1][C][S][C@@H1][Branch1][C][O][C][S]
InChI: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
Topological polar surface area: 42.5
XLogP: -0.4
The molecule is a glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages.
IUPAC name: (2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)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][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][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)10(25)12(27)17(31-4)34-15-11(26)8(23)5(2-20)32-18(15)33-14-9(24)6(3-21)30-16(29)13(14)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16+,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-).
SMILES: O=P(=O)[O-].[K+]
SELFIES: [O][=P][=Branch1][C][=O][O-1].[K+1]
InChI: InChI=1S/K.HO3P/c;1-4(2)3/h;(H,1,2,3)/q+1;/p-1
Topological polar surface area: 57.2
The molecule is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.
IUPAC name: [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxy-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][=Branch1][Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=N][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
Topological polar surface area: 400.0
XLogP: 21.7
The molecule is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a ketone. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF2alpha(1-).
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1
Topological polar surface area: 94.8
XLogP: 2.6
The molecule is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
IUPAC name: (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-8-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
SMILES: C[C@@H]1[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1
SELFIES: [C][C@@H1][C@@H1][Branch1][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][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][O][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1
Topological polar surface area: 155.0
XLogP: 1.4