2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone
metabolite

Showing entry for 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone

Identification

PhytoHub ID
PHUB002090
Name
2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
34185-71-2
Average Mass
298.338
Monoisotopic Mass
298.12050906
Chemical Formula
C18H18O4
IUPAC Name
Not Available
InChI Key
BCNIZSHMXASUGF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)
SMILES
CC(CCC(O)=O)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Diterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
PhylloquinoneTerpenoidsDiterpenoidsNot AvailableShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood 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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Phylloquinone 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinonehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC18H18O4298.12050906 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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