metabolite

Showing entry for 3,7-dimethyl-6-octenedioic acid

Identification

PhytoHub ID
PHUB001809
Name
3,7-dimethyl-6-octenedioic 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)-2,6-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/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+
SMILES
CC(CC\C=C(/C)C(O)=O)CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.81e-01 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
1.68
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
74.6
Refractivity
51.940000000000005
Polarizability
21.329266672545547
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.195046373749182
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) 3,7-dimethyl-6-octenedioic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O4200.104858995

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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