Spinacoside D
PubChem CID: 131751632
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| Compound Synonyms | Spinacoside D |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 54.0 |
| Description | Constituent of Spinacia oleracea (spinach) and Basella rubra (Malabar spinach). Spinacoside D is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 5.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C40H60O14 |
| Inchi Key | WEUHEQAOZHTARY-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | Spinacoside D, 6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylate |
| Compound Name | Spinacoside D |
| Kingdom | Organic compounds |
| Exact Mass | 764.398 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 764.398 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C40H60O14/c1-35(2)14-16-40(34(49)50)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)52-32-27(44)28(26(43)29(54-32)30(45)46)53-33(31(47)48)51-19-25(41)42/h8,21-24,26-29,32-33,43-44H,9-19H2,1-7H3,(H,41,42)(H,45,46)(H,47,48)(H,49,50) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=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 Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all