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
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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