7-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
PubChem CID: 85099121
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| Compound Synonyms | DTXSID401316212 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | UOGGJUUNBPSGHY-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| Substituent Name | Triterpene saponin, Polycyclic triterpenoid, Triterpenoid, Oleanane triterpenoid, Tetracarboxylic acid or derivatives, Glucuronic acid or derivatives, Pyranodioxin, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Pyran, Oxane, Monosaccharide, Hydroxy acid, Saccharide, Alpha-hydroxy acid, Para-dioxane, Secondary alcohol, Polyol, Hemiacetal, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Synonyms | Achyranthoside B, Betavulgaroside I |
| Heavy Atom Count | 67.0 |
| Compound Name | 7-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
| Kingdom | Organic compounds |
| Description | Constituent of Beta vulgaris (sugar beet). Betavulgaroside I is found in root vegetables and malabar spinach. |
| Exact Mass | 954.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.446 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 955.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Terpene glycosides |
| Molecular Formula | C47H70O20 |
- 1. Outgoing r'ship
FOUND_INto/from Basella Rubra (Plant) Rel Props:Source_db:fooddb_chem_all