metabolite

Showing entry for Protopanaxatriol

Identification

PhytoHub ID
PHUB000956
Name
Protopanaxatriol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
462.715
Monoisotopic Mass
462.37091009
Chemical Formula
C29H50O4
IUPAC Name
(2R,5S,8S,10R,11R,16R)-14-[(1S)-1-hydroxy-5-methylhex-4-en-1-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,16-triol
InChI Key
MENWBNBVEGCKFK-JVYJPMTDSA-N
InChI Identifier
InChI=1S/C29H50O4/c1-17(2)9-8-10-19(30)18-11-14-28(6)24(18)20(31)15-22-27(5)13-12-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h9,18-25,30-33H,8,10-16H2,1-7H3/t18?,19-,20+,21-,22?,23-,24?,25?,27+,28+,29+/m0/s1
SMILES
CC(C)=CCC[[email protected]](O)C1CC[[email protected]]2(C)C1[[email protected]](O)CC1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)C3[[email protected]@H](O)C[[email protected]@]21C
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
2.29e-02 g/l
LogS (ALOGPS)
-4.31
LogP (ALOGPS)
3.82
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
80.92
Refractivity
134.1902
Polarizability
56.26187447081868
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8309491637883415
pKa (strongest acidic)
14.246766657547273
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Ginsenoside ReTerpenoidsTriterpenoidsSaponinsShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ginsenoside Re Protopanaxatriolhuman ratfaeces, plasma, urineC29H50O4462.37091009 Publications
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