metabolite

Showing entry for linalool-glucuronic acid

Identification

PhytoHub ID
PHUB001820
Name
linalool-glucuronic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
330.377
Monoisotopic Mass
330.167853177
Chemical Formula
C16H26O7
IUPAC Name
(2S,3S,4S,5R,6R)-4-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,5,6-trihydroxyoxane-2-carboxylic acid
InChI Key
GAROMEADKXWYDS-USUCQAKCSA-N
InChI Identifier
InChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)3)23-12-10(17)13(14(19)20)22-15(21)11(12)18/h5,7,10-13,15,17-18,21H,1,6,8H2,2-4H3,(H,19,20)/t10-,11+,12-,13-,15+,16?/m0/s1
SMILES
CC(C)=CCCC(C)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@H]1O)C(O)=O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.92e+00 g/l
LogS (ALOGPS)
-1.68
LogP (ALOGPS)
0.74
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
116.45000000000002
Refractivity
82.48729999999998
Polarizability
34.51469049326058
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.737151280885626
pKa (strongest acidic)
3.7253862385284946
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
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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