introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
IUPAC name: [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][Branch1][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][S][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H90O20/c1-3-5-7-9-11-13-15-17-19-21-23-25-36(51)62-28-32(66-37(52)26-24-22-20-18-16-14-12-10-8-6-4-2)29-63-47-45(60)42(57)39(54)34(68-47)31-65-49-46(61)43(58)40(55)35(69-49)30-64-48-44(59)41(56)38(53)33(27-50)67-48/h32-35,38-50,53-61H,3-31H2,1-2H3/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-/m1/s1
Topological polar surface area: 310.0
XLogP: 6.0
The molecule is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
IUPAC name: 5,9-dihydroxy-8-[3-hydroxy-4-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-f]chromen-10-one
SMILES: C=C(C)[C@@H](O)Cc1ccc(-c2oc3c(CC=C(C)C)c(O)c4c(c3c(=O)c2O)OC(C)(C)CC4)cc1O
SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring2][=N][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][=Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][C][=Ring1][P][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C30H34O7/c1-15(2)7-10-19-24(33)20-11-12-30(5,6)37-29(20)23-25(34)26(35)27(36-28(19)23)18-9-8-17(22(32)14-18)13-21(31)16(3)4/h7-9,14,21,31-33,35H,3,10-13H2,1-2,4-6H3/t21-/m0/s1
Topological polar surface area: 116.0
XLogP: 6.1
The molecule is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones.
IUPAC name: 1,1,5,10-tetraoxo-3,4-dihydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid
SMILES: O=C(O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][Branch2][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][#Branch2]
InChI: InChI=1S/C12H8N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)8-11(9)21(19,20)4-3-13-8/h1-2,13H,3-4H2,(H,17,18)
Topological polar surface area: 139.0
XLogP: 0.0
The molecule is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.
IUPAC name: (2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1ccc([C@@H]2CCc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][O][C@@H1][C][C][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][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C]
InChI: InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1
Topological polar surface area: 147.0
XLogP: 1.2
The molecule is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]3C)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][Ring2][=Branch2][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C18H32O14/c1-4-7(20)9(22)13(26)17(29-4)32-15-10(23)8(21)6(3-19)30-18(15)31-14-5(2)28-16(27)12(25)11(14)24/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10-,11-,12+,13+,14-,15+,16-,17-,18-/m0/s1
Topological polar surface area: 228.0
XLogP: -4.8
The molecule is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=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][Branch1][C][O][=C][Ring2][Ring1][#C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.5
The molecule is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).
IUPAC name: 7-[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]-7-oxoheptanoic 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)CCCCCC(=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][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.0
The molecule is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
IUPAC name: (8R)-8-[(2R,3R,5R,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynonanoic acid
SMILES: C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccc(O)cc2)C[C@H]1O
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][Ring1][P][O]
InChI: InChI=1S/C22H32O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h9-12,14-15,18-19,22-24H,3-8,13H2,1-2H3,(H,25,26)/t14-,15+,18-,19-,22-/m1/s1
Topological polar surface area: 123.0
XLogP: 3.4
The molecule is a tetrapeptide composed of L-proline, L-tryptophan, L-valine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-tryptophan, a L-valine and a glycine.
IUPAC name: 2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H31N5O5/c1-13(2)20(23(33)26-12-19(29)30)28-22(32)18(27-21(31)17-8-5-9-24-17)10-14-11-25-16-7-4-3-6-15(14)16/h3-4,6-7,11,13,17-18,20,24-25H,5,8-10,12H2,1-2H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)/t17-,18-,20-/m0/s1
Topological polar surface area: 152.0
XLogP: -1.2
The molecule is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate.
IUPAC name: (2S)-5-amino-2-[4-(1H-indol-3-yl)butanoylamino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)CCCc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H21N3O4/c18-15(21)9-8-14(17(23)24)20-16(22)7-3-4-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19H,3-4,7-9H2,(H2,18,21)(H,20,22)(H,23,24)/t14-/m0/s1
Topological polar surface area: 125.0
XLogP: 0.9
The molecule is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.
IUPAC name: (5S,6Z,8E,12S,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,14-trienoate
SMILES: O=C([O-])CCC[C@H](O)/C=C\C=C\CC[C@H](O)C/C=C\CCCCC(O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][C][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][Branch1][C][O][O]
InChI: InChI=1S/C20H34O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,17-19,21-24H,1,3,7,9-12,14-16H2,(H,25,26)/p-1/b5-4+,6-2-,13-8-/t17-,18-/m1/s1
Topological polar surface area: 121.0
XLogP: 2.9
The molecule is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr.
IUPAC name: 2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylic acid
SMILES: CC(C)[C@]1(C)NC(c2ncccc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][C][Ring1][#C][=O]
InChI: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m0/s1
Topological polar surface area: 91.6
XLogP: 1.2
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
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][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-/t38-,39+/m1/s1
Topological polar surface area: 172.0
XLogP: 11.1
The molecule is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.
IUPAC name: 5,6-dimethyl-1H-benzimidazole
SMILES: Cc1cc2nc[nH]c2cc1C
SELFIES: [C][C][=C][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C]
InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
Topological polar surface area: 28.7
XLogP: 2.4
The molecule is a hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is a conjugate base of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid.
IUPAC name: (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.4
The molecule is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).
IUPAC name: (3R,4S)-3,4-dihydroxy-5-oxo-6-phosphonooxyhexanoic acid
SMILES: O=C(O)C[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1
Topological polar surface area: 162.0
XLogP: -3.5
The molecule is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine.
IUPAC name: (4-azaniumyl-2-chlorophenyl)azanium
SMILES: [NH3+]c1ccc([NH3+])c(Cl)c1
SELFIES: [NH3+1][C][=C][C][=C][Branch1][C][NH3+1][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C6H7ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2/p+2
Topological polar surface area: 55.3
XLogP: 1.6
The molecule is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.
IUPAC name: 2,2,4-trimethylpentane
SMILES: CC(C)CC(C)(C)C
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
Topological polar surface area: 0.0
XLogP: 3.8
The molecule is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[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]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][=C][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][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][S][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][=Branch1][N][O]
InChI: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,44+,45-/m0/s1
Topological polar surface area: 563.0
XLogP: -13.2
The molecule is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](N=C(C)O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][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][C@@H1][Ring2][Ring1][Branch1][O][O][C@@H1][Ring2][Ring2][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(43)21(47)24(50)33(53-8)60-28-16(36-10(3)42)32(57-14(7-40)27(28)59-31-15(35-9(2)41)20(46)18(44)11(4-37)55-31)61-29-19(45)12(5-38)56-34(25(29)51)58-26-13(6-39)54-30(52)23(49)22(26)48/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-,30?,31-,32-,33-,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -9.6
The molecule is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(4-hydroxy-3-methoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Topological polar surface area: 129.0
XLogP: -1.1
The molecule is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
Topological polar surface area: 212.0
XLogP: -7.0
The molecule is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.
IUPAC name: (2S)-3-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxidophosphoryl]oxy-2-azaniumylpropanoate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1
Topological polar surface area: 225.0
XLogP: -6.2