Identification

PhytoHub ID
PHUB000041
Name
Gentiopicrin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.327
Monoisotopic Mass
356.110732224
Chemical Formula
C16H20O9
IUPAC Name
gentiopicroside
InChI Key
DUAGQYUORDTXOR-GPQRQXLASA-N
InChI Identifier
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
SMILES
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.59e+01 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
-1.01
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
134.91
Refractivity
82.14399999999999
Polarizability
34.063588397763276
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810847629851693
pKa (strongest acidic)
5.297929273261634
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
TY000060MassBankLC-ESI-ITTOF Spectrum - -, [M+Na]+View Spectra
TY000061MassBankLC-ESI-ITTOF Spectrum - -, [(M+CH3COOH)-H]-View Spectra

Food Sources

NameGroup
GentianBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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