PhytoHub: Showing entry for Ginsenoside Rg1

Ginsenoside Rg1

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[[email protected]](C)(O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)[[email protected]]1CC[[email protected]]2(C)[[email protected]@H]1[[email protected]](O)C[[email protected]@H]1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]@H]3[[email protected]](C[[email protected]@]21C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O

Structure

MOL SDF PDB SMILES InChI

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

External Links

ChEBI: 67987
PubChem: 441923
MetaboLights: MTBLC67987

Precursor Taxonomy

Precursor	Family	Class	Sub-class
Ginsenoside Re	Terpenoids	Triterpenoids	Saponins	Show Precursor

Spectra

Record ID	Source	Description	View
TY000020	MassBank	LC-ESI-ITTOF Spectrum - -, [(M+CH3COOH)-H]-	View Spectra
TY000031	MassBank	LC-ESI-ITTOF Spectrum - -, [M+Na]+	View Spectra
TY000193	MassBank	LC-ESI-ITTOF Spectrum - -, unspecified	View Spectra

Food Sources

No food source information available

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Ginsenoside Re		Ginsenoside Rg1	human rat	plasma, urine (major)	C₄₂H₇₂O₁₄	800.492206998	Publications

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Showing entry for Ginsenoside Rg1