Identification

PhytoHub ID
PHUB000167
Name
Ginsenoside Re
Synonyms
Not Available
CAS Number
Not Available
Average Mass
947.166
Monoisotopic Mass
946.5501158
Chemical Formula
C48H82O18
IUPAC Name
ginsenoside RE
InChI Key
PWAOOJDMFUQOKB-WCZZMFLVSA-N
InChI Identifier
InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
8.12e-01 g/l
LogS (ALOGPS)
-3.07
LogP (ALOGPS)
0.60
Hydrogen Acceptors
18
Hydrogen Donors
12
Rotatable Bond Count
12
Polar Surface Area
298.14
Refractivity
234.5246000000001
Polarizability
101.49777466765443
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121826294395536
pKa (strongest acidic)
11.8523276816068
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

Record IDSourceDescriptionView
PM003102ReSpectN/A Spectrum - 30V, [M-H]-View Spectra
PM003304ReSpectN/A Spectrum - n.d., [M-H]-View Spectra
PM003605ReSpectN/A Spectrum - n.d., [M+H]+View Spectra
PM004702ReSpectN/A Spectrum - n.d., [M-H]-View Spectra
PM007918ReSpectN/A Spectrum - 6->10V, [M+H]+View Spectra
PM011407ReSpectN/A Spectrum - 50%, [M-H]-View Spectra
TY000003MassBankLC-ESI-ITTOF Spectrum - -, [M-H]-View Spectra
TY000010MassBankLC-ESI-ITTOF Spectrum - -, [M-H]-View Spectra
TY000013MassBankLC-ESI-ITTOF Spectrum - -, [M-H]-View Spectra
TY000017MassBankLC-ESI-ITTOF Spectrum - -, [M+Na]+View Spectra
TY000109MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000110MassBankLC-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
Ginsenoside Re Ginsenoside Rh1human ratplasma, urine (minor)C36H62O9638.439383576 Publications
Ginsenoside Re Ginsenoside Rg2raturine (minor)C42H72O13784.497292378 Publications
Ginsenoside Re Ginsenoside F1human ratfaeces, plasma, urineC36H62O9638.439383576 Publications
Ginsenoside Re Protopanaxatriolhuman ratfaeces, plasma, urineC29H50O4462.37091009 Publications
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