metabolite

Showing entry for 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone

Identification

PhytoHub ID
PHUB002091
Name
2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.3
Monoisotopic Mass
272.104858995
Chemical Formula
C16H16O4
IUPAC Name
2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid
InChI Key
ALLYVKRLOHDVKI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)
SMILES
CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.76e-02 g/l
LogS (ALOGPS)
-3.61
LogP (ALOGPS)
2.38
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
71.44
Refractivity
74.9403
Polarizability
28.602134297758955
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.215270896918987
pKa (strongest acidic)
3.9053555081283307
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Diterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
PhylloquinoneTerpenoidsDiterpenoidsNot 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
PhylloquinoneBroccoliVegetables, Cabbages PublicationsShow
PhylloquinoneCanola oilFats and oils PublicationsShow
PhylloquinoneCarrotVegetables, Root vegetables PublicationsShow
PhylloquinoneCelery leavesHerbs and Spices PublicationsShow
PhylloquinoneCommon cabbageVegetables, Cabbages PublicationsShow
PhylloquinoneCucumberVegetables, Gourds PublicationsShow
PhylloquinoneGlobe artichokeVegetables, Other vegetables PublicationsShow
PhylloquinoneGreen teaTeas and herbal teas PublicationsShow
PhylloquinoneLettuceVegetables, Leaf vegetables PublicationsShow
PhylloquinoneOlive oilFats and oils PublicationsShow
PhylloquinoneOnionVegetables, Onion-family PublicationsShow
PhylloquinonePepperHerbs and Spices PublicationsShow
PhylloquinonePotatoVegetables, Tubers PublicationsShow
PhylloquinoneRadishVegetables, Root vegetables PublicationsShow
PhylloquinoneSpinachVegetables, Leaf vegetables PublicationsShow
PhylloquinoneSweet potatoVegetables, Tubers PublicationsShow
PhylloquinoneTomatoVegetables, Fruit vegetables PublicationsShow
Phylloquinonesoybean oilFats and oils PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Phylloquinone 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinonehumanurinehost metabolismNot AvailableNot Available50-70%C16H16O4272.104858995 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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