metabolite

Showing entry for 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid

Identification

PhytoHub ID
PHUB001810
Name
3,8-dihydroxy-3,7-dimethyl-6-octenoic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.25
Monoisotopic Mass
202.12050906
Chemical Formula
C10H18O4
IUPAC Name
(6Z)-3,8-dihydroxy-3,7-dimethyloct-6-enoic acid
InChI Key
XBOMFRFUZPLPIE-YWEYNIOJSA-N
InChI Identifier
InChI=1S/C10H18O4/c1-8(7-11)4-3-5-10(2,14)6-9(12)13/h4,11,14H,3,5-7H2,1-2H3,(H,12,13)/b8-4-
SMILES
C\C(CO)=C\CCC(C)(O)CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.88e+00 g/l
LogS (ALOGPS)
-1.62
LogP (ALOGPS)
0.24
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
77.76
Refractivity
53.6026
Polarizability
21.837051512809047
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.0797042756535324
pKa (strongest acidic)
4.663181395713434
Number of Rings
0
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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Citral (E)TerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Citral (E)GinsengHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Citral (E) 3,8-dihydroxy-3,7-dimethyl-6-octenoic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O4202.12050906

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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