Identification

PhytoHub ID
PHUB000169
Name
Ginsenoside Rg1
Synonyms
Not Available
CAS Number
Not Available
Average Mass
801.024
Monoisotopic Mass
800.492206998
Chemical Formula
C42H72O14
IUPAC Name
ginsenoside
InChI Key
YURJSTAIMNSZAE-HHNZYBFYSA-N
InChI Identifier
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.04e-01 g/l
LogS (ALOGPS)
-3.42
LogP (ALOGPS)
1.00
Hydrogen Acceptors
14
Hydrogen Donors
10
Rotatable Bond Count
10
Polar Surface Area
239.21999999999994
Refractivity
203.6550000000001
Polarizability
88.31190476504406
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810835428030016
pKa (strongest acidic)
11.909332023511931
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ginsenoside ReTerpenoidsTriterpenoidsSaponinsShow Precursor

Spectra

Record IDSourceDescriptionView
TY000020MassBankLC-ESI-ITTOF Spectrum - -, [(M+CH3COOH)-H]-View Spectra
TY000031MassBankLC-ESI-ITTOF Spectrum - -, [M+Na]+View Spectra
TY000193MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ginsenoside Re Ginsenoside Rg1human ratplasma, urine (major)C42H72O14800.492206998 Publications
Back