(3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
PubChem CID: 10148674
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| Compound Synonyms | (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | GMIGRWUYBKCOSQ-MGVXFCDQSA-N |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 87.0 |
| Compound Name | (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid |
| Description | (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid can be found in soy bean, which makes (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 1250.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1250.63 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1251.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-[(2R,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]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26?,27+,28+,29?,30?,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC(CC4[C@]3(CC[C@@]5(C4=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C)C)(C)C)CO)O)O)O)O)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C60H98O27 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all