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 |
| Heavy Atom Count | 67.0 |
| Description | Constituent of Beta vulgaris (sugar beet). Betavulgaroside I is found in root vegetables and malabar spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| 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 |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C47H70O20 |
| Inchi Key | UOGGJUUNBPSGHY-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | Achyranthoside B, Betavulgaroside I |
| 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 |
| 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 |
| Exact Mass | 954.446 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 954.446 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 955.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Basella Rubra (Plant) Rel Props:Source_db:fooddb_chem_all