Spinasaponin A
precursor
Showing entry for Spinasaponin A
Identification
- PhytoHub ID
- PHUB000188
- Name
- Spinasaponin A
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 794.976
- Monoisotopic Mass
- 794.445256805
- Chemical Formula
- C42H66O14
- IUPAC Name
- spinasaponin A
- InChI Key
- BQPYEFAVIPEQIK-CGCSGISQSA-N
- InChI Identifier
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
- SMILES
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.82e-02 g/l
- LogS (ALOGPS)
- -4.14
- LogP (ALOGPS)
- 3.24
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 232.89999999999998
- Refractivity
- 198.31850000000006
- Polarizability
- 86.99554121437362
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6483775752843544
- pKa (strongest acidic)
- 3.4188561271238287
External Links
- ChEBI
- 9228
- PubChem
- 441951
- Chemistry Dashboard
- DTXSID60331685
- MetaboLights
- MTBLC9228
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Spinach | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Spinasaponin A