introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 3,4-dihydroxybenzoyl group. It is an O-acyl carbohydrate, a benzoate ester, a beta-D-glucoside and a monosaccharide derivative. It derives from a 3,4-dihydroxybenzoic acid.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxybenzoate
SMILES: O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1
SELFIES: [O][=C][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][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C13H16O9/c14-4-8-9(17)10(18)11(19)13(21-8)22-12(20)5-1-2-6(15)7(16)3-5/h1-3,8-11,13-19H,4H2/t8-,9-,10+,11-,13+/m1/s1
Topological polar surface area: 157.0
XLogP: -1.1
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C45H93N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(49)45(51)46-41(39-55-56(52,53)54-38-37-47(4,5)6)44(50)42(48)35-32-29-26-24-23-25-28-31-34-40(2)3/h40-44,48-50H,7-39H2,1-6H3,(H-,46,51,52,53)/t41-,42+,43?,44-/m0/s1
Topological polar surface area: 148.0
XLogP: 13.9
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is a conjugate base of an oscr#7-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][=C][O][C][C][C][C][/C][=C][/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][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C34H56N7O21P3S/c1-19-20(42)14-21(43)33(59-19)56-12-7-5-4-6-8-24(45)66-13-11-36-23(44)9-10-37-31(48)28(47)34(2,3)16-58-65(54,55)62-64(52,53)57-15-22-27(61-63(49,50)51)26(46)32(60-22)41-18-40-25-29(35)38-17-39-30(25)41/h6,8,17-22,26-28,32-33,42-43,46-47H,4-5,7,9-16H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/b8-6+/t19-,20+,21+,22+,26+,27+,28-,32+,33+/m0/s1
Topological polar surface area: 459.0
XLogP: -5.3
The molecule is a dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a monohydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin and a (+)-(7S,8S)-guaiacylglycerol.
IUPAC name: 2-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][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][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S][O][C][=C][C][=C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)25(12-34)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(10-22(27)47-20)46-33-31(42)30(41)29(40)26(13-35)49-33/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28-,29+,30-,31+,33+/m0/s1
Topological polar surface area: 244.0
XLogP: 1.0
The molecule is a 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid. It is a 1,2-diglyceride and a dihexadecanoylglycerol. It derives from a hexadecanoic acid.
IUPAC name: (2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)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][Branch1][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/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
Topological polar surface area: 72.8
XLogP: 14.0
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as oleoyl. It has a role as a human metabolite and a glycine transporter 2 inhibitor. It derives from an oleic acid.
IUPAC name: (3R)-3-[(Z)-octadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
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][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1
Topological polar surface area: 66.4
XLogP: 7.9
The molecule is a hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hexoside, a hydroxycoumarin and a monosaccharide derivative. It is a conjugate acid of a desmethyldescarbamoylnovobiocin(1-).
IUPAC name: 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C][Ring2][Ring1][Branch2][=O][=C][C][=C][Ring2][Ring2][C][O]
InChI: InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1
Topological polar surface area: 175.0
XLogP: 2.8
The molecule is a sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. It is a sulfonamide, a member of pyrazines and a member of thiophenes.
IUPAC name: (E)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILES: COc1ncc[nH]c1=NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1
SELFIES: [C][O][C][=N][C][=C][NH1][C][Ring1][=Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+
Topological polar surface area: 193.0
XLogP: 2.5
The molecule is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of tungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a W-molybdopterin cofactor. It is a conjugate base of a tungsten-bis(molybdopterin guanine dinucleotide).
IUPAC name: [(2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl)methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;tungsten
SMILES: N=c1nc([O-])c2c([nH]1)NC1OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2.N=c1nc([O-])c2c([nH]1)NC1OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C([S-])=C([S-])C1N2.[W]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][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][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S-1][=C][Branch1][C][S-1][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[W]
InChI: InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/p-8/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1
Topological polar surface area: 691.0
The molecule is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol. It derives from a hydride of a butane.
IUPAC name: (3S)-butane-1,3-diol
SMILES: C[C@H](O)CCO
SELFIES: [C][C@H1][Branch1][C][O][C][C][O]
InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
Topological polar surface area: 40.5
XLogP: -0.4
The molecule is an organic sodium salt that is 4-aminoazobenzene-3,4'-disulfonic acid in which the protons of both of the sulfo groups have been replaced by sodium ions. It is used as a biological stain. It was formerly used as a food coloring agent (E105), but its use in food or drinks is now forbidden. It has a role as a histological dye. It contains a 4-aminoazobenzene-3,4'-disulfonate.
IUPAC name: disodium;2-amino-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILES: Nc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-].[Na+].[Na+]
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C12H11N3O6S2.2Na/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2
Topological polar surface area: 182.0
The molecule is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] 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\CC/C(C)=C\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-]
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][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1
Topological polar surface area: 207.0
XLogP: 15.7
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z)-3-oxohexadecenoyl-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] (Z)-3-oxohexadec-7-enethioate
SMILES: CCCCCCCC/C=C\CCCC(=O)CC(=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][=Branch1][C][=O][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/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b12-11-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.5
The molecule is a gamma-glutamylputrescine, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a gamma-L-glutamylputrescinium(1+).
IUPAC name: (2S)-2-amino-5-(4-aminobutylamino)-5-oxopentanoic acid
SMILES: NCCCCN=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][C][C][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1
Topological polar surface area: 118.0
XLogP: -4.0
The molecule is the D-enantiomer of N-acetylgalactosamine. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-acetyl-D-hexosamine and a N-acetylgalactosamine.
IUPAC name: N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1
Topological polar surface area: 119.0
XLogP: -1.7
The molecule is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, a dichlorobenzene and an organosulfur compound. It derives from a 2,4-dichlorophenol.
IUPAC name: (2,4-dichlorophenoxy)-ethoxy-propylsulfanyl-sulfanylidene-lambda5-phosphane
SMILES: CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl
SELFIES: [C][C][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
Topological polar surface area: 75.8
XLogP: 4.9
The molecule is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a L-2-aminopentanoic acid.
IUPAC name: (2S)-2-azaniumylpentanoate
SMILES: CCC[C@H](N)C(=O)O
SELFIES: [C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 67.8
XLogP: -1.5
The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.
IUPAC name: 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3,4a,8a-tetrahydrochromen-4-one
SMILES: COc1c(C2COC3C=C(O)C=C(O)C3C2=O)ccc(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][Branch2][Ring1][=Branch1][C][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring1][Branch2][C][Ring1][N][=O][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H24O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,18-19,22-24H,5,10H2,1-3H3
Topological polar surface area: 96.2
XLogP: 2.8
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a phenylacetic acid and an acetyl-CoA. It is a conjugate acid of a phenylacetyl-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] 2-phenylethanethioate
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)Cc1ccccc1
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][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.0
The molecule is a pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
IUPAC name: (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][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][Ring2][=N][O]
InChI: InChI=1S/C26H44O22/c27-1-6-11(29)16(34)20(38)24(44-6)41-4-10-14(32)19(37)25(47-10)48-21-15(33)7(2-28)45-26(21)42-5-9-13(31)18(36)23(46-9)40-3-8-12(30)17(35)22(39)43-8/h6-39H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22?,23+,24+,25+,26+/m1/s1
Topological polar surface area: 346.0
XLogP: -8.1
The molecule is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.
IUPAC name: 1,1-dimethylpiperidin-1-ium;chloride
SMILES: C[N+]1(C)CCCCC1.[Cl-]
SELFIES: [C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1].[Cl-1]
InChI: InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It derives from a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.
IUPAC name: (3-carboxy-2-oxopropyl)-trimethylazanium
SMILES: C[N+](C)(C)CC(=O)CC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1
Topological polar surface area: 54.4
XLogP: -0.3