Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside]
PubChem CID: 4483634
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| Compound Synonyms | Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] |
|---|---|
| Topological Polar Surface Area | 353.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 69.0 |
| Description | Constituent of the roots of Medicago sativa (alfalfa). Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] is found in alfalfa and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | -0.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C48H76O21 |
| Inchi Key | HIZNXZVTIKIPSM-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | Medicagenic acid 3-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranoside], Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside], Medicagenic acid 3-O-triglucoside, Medicagenate 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside], 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate |
| Compound Name | Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] |
| Kingdom | Organic compounds |
| Exact Mass | 988.488 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 988.488 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 989.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpene saponins |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all