metabolite

Showing entry for 3,7-Dimethyl-2-octaen-1,8-dioic acid

Identification

PhytoHub ID
PHUB000933
Name
3,7-Dimethyl-2-octaen-1,8-dioic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
200.234
Monoisotopic Mass
200.104858995
Chemical Formula
C10H16O4
IUPAC Name
(2E)-3,7-dimethyloct-2-enedioic acid
InChI Key
KWIQWVWDQRSGSQ-VMPITWQZSA-N
InChI Identifier
InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
SMILES
CC(CCC\C(C)=C\C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.24e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
1.59
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
74.60000000000001
Refractivity
51.8908
Polarizability
20.964011224579874
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.203096818107816
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-2-octaen-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H16O4200.104858995 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back