Oleragenoside
PubChem CID: 76401311
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| Compound Synonyms | Oleragenoside, CHEBI:191642, 6-[[4-ormyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Description | Constituent of spinach (Spinacia oleracea). Oleragenoside is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C42H64O16 |
| Inchi Key | QUKCKUMUBOPETR-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | Oleragenoside, 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,4,5-trihydroxyoxane-2-carboxylate |
| Compound Name | Oleragenoside |
| Kingdom | Organic compounds |
| Exact Mass | 824.419 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 824.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 824.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)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 Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all