Identification

PhytoHub ID
PHUB000938
Name
Farnesol glucuronide
Systematic Name
Not Available
Synonyms
  • Farnesyl glucuronide
CAS Number
Not Available
Average Mass
398.496
Monoisotopic Mass
398.230453435
Chemical Formula
C21H34O7
IUPAC Name
3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxane-2-carboxylic acid
InChI Key
GNEHABOQLSVVFN-YFVJMOTDNA-N
InChI Identifier
InChI=1/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\COC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.86e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
2.65
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
10
Polar Surface Area
116.45
Refractivity
107.26539999999997
Polarizability
44.42841595677169
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686499906717
pKa (strongest acidic)
3.566985289521737
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol Farnesol glucuronidein vitro (human)Not AvailableunknownNot AvailableNot AvailableNot AvailableC21H34O7398.230453435 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back