Showing metabocard for 2',3'-Dihydro-phytomenadione (BMDB0062202)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-29 22:18:27 UTC
Update Date2020-04-22 15:51:33 UTC
BMDB IDBMDB0062202
Secondary Accession Numbers
  • BMDB62202
Metabolite Identification
Common Name2',3'-Dihydro-phytomenadione
Description2',3'-Dihydrophylloquinone, also known as 2',3'-dihydrovitamin K1, belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Based on a literature review a small amount of articles have been published on 2',3'-Dihydrophylloquinone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DihydrophylloquinoneHMDB
HydrophylloquinoneHMDB
2',3'-Dihydrovitamin K1HMDB
2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione, 9ciHMDB
2',3'-DihydrophylloquinoneHMDB, MeSH
Chemical FormulaC31H48O2
Average Molecular Weight452.7116
Monoisotopic Molecular Weight452.36543078
IUPAC Name2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-dihydronaphthalene-1,4-dione
Traditional Name2-methyl-3-(3,7,11,15-tetramethylhexadecyl)naphthalene-1,4-dione
CAS Registry Number64236-23-3
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C)C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3
InChI KeyXOQNYHSBHIIJMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentVitamin K compounds
Alternative Parents
Substituents
  • Diterpenoid
  • Naphthoquinone
  • Naphthalene
  • Aryl ketone
  • Quinone
  • Benzenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.69ALOGPS
logP10.1ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity142.11 m³·mol⁻¹ChemAxon
Polarizability58.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-5894300000-126bd963ca8548d3a728View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0121900000-fb1da0805066e54c2095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-2769200000-8b5748c7ded98fa54212View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-5392000000-439cbb3364c11b4c08ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-6e2927aad54ecb0cfaa7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0101900000-39933d250488e90fa28bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ei-2925500000-2291d335f0fd88e174cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0114900000-8da56b4225933a064d35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-9616200000-6904c5c4856dd19d23b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-5910000000-4f0151d7ef29e6288db7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-ce8af0c741feb6e6a8a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0800900000-ee7df2d8b4182643e248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014s-0739300000-7a1e6e5df58a03d66b85View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0245548
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013405
KNApSAcK IDNot Available
Chemspider ID134023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152059
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available