Achyranthoside E
PubChem CID: 85118552
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| Compound Synonyms | Achyranthoside E, Spinacoside C |
|---|---|
| Topological Polar Surface Area | 306.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 65.0 |
| Description | Present in spinach (Spinacia oleracea) and Malabar spinach (Basella rubra). Spinacoside C is found in green vegetables, malabar spinach, and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[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]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C46H70O19 |
| Inchi Key | DVEJWYUSLPQXTD-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | Achyranthoside E, Spinacoside C, Achyranthoside e, 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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 | Achyranthoside E |
| Kingdom | Organic compounds |
| Exact Mass | 926.451 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 926.451 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 927.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C46H70O19/c1-41(2)14-16-46(40(59)65-37-30(52)29(51)28(50)23(19-47)61-37)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)62-38-32(54)33(31(53)34(64-38)35(55)56)63-39(36(57)58)60-20-27(48)49/h8,22-26,28-34,37-39,47,50-54H,9-20H2,1-7H3,(H,48,49)(H,55,56)(H,57,58) |
| 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)OC7C(C(C(C(O7)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpene saponins |
- 1. Outgoing r'ship
FOUND_INto/from Basella Rubra (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all