metabolite

Showing entry for 3,7-Dimethyl-octan-1,8-dioic acid

Identification

PhytoHub ID
PHUB000936
Name
3,7-Dimethyl-octan-1,8-dioic 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
2,6-dimethyloctanedioic acid
InChI Key
FNRNRFWWJJZSTN-RMKNXTFCSA-N
InChI Identifier
InChI=1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
SMILES
CC(CCCC(C)C(O)=O)CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.50e+00 g/l
LogS (ALOGPS)
-2.13
LogP (ALOGPS)
1.69
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
74.60000000000001
Refractivity
51.064099999999996
Polarizability
21.70121818416576
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.290095199568978
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
Sesquiterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot 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
FarnesolAppleFruit, Pomes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol 3,7-Dimethyl-octan-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H18O4202.12050906 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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