Showing metabocard for 5C-aglycone (BMDB0004810)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:33 UTC
Update Date2020-04-22 15:14:08 UTC
BMDB IDBMDB0004810
Secondary Accession Numbers
  • BMDB04810
Metabolite Identification
Common Name5C-aglycone
Description5C-aglycone 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 5C-aglycone.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinoneMeSH
Vitamin K1 aglycone IIMeSH
Phylloquinone aglycone IIMeSH
1,4-dihydro-a,3-Dimethyl-1,4-dioxo-2-naphthalenebutanoateHMDB
1,4-dihydro-a,3-Dimethyl-1,4-dioxo-2-naphthalenebutanoic acidHMDB
2-Methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinoneHMDB
2-Methyl-3-(3'-carboxybutyl)-1,4-naphthoquinoneHMDB
2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinoneHMDB
2-Methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoateGenerator, HMDB
Chemical FormulaC16H16O4
Average Molecular Weight272.2958
Monoisotopic Molecular Weight272.104859
IUPAC Name2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid
Traditional Name5c-aglycone
CAS Registry Number34927-45-2
SMILES
CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O
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)
InChI KeyALLYVKRLOHDVKI-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
  • Naphthoquinone
  • Naphthalene
  • Aryl ketone
  • Quinone
  • Benzenoid
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.38ALOGPS
logP2.84ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.94 m³·mol⁻¹ChemAxon
Polarizability28.59 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, Positivesplash10-054o-4490000000-73cacce0d4ef97b05e92View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00bi-9544000000-3602db57cbb78741da08View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0190000000-463324fdd2c715fd816eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-3960000000-21c1791e79025a6764a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-e94f15ae4f0fb45668d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-902e52700c099a8e7343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0190000000-a0b5e022e540719a24deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9830000000-da8088aae199017aac7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0390000000-36945061956f0529d3abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0910000000-e5944af6e9276ef24a04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-28c91d12c029a31ae909View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0090000000-774fb9d9aaa581701042View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00a9-0980000000-8fb2cf64ffa57ba6471aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0900000000-27fa3802fe36aee8df09View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004810
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023421
KNApSAcK IDNot Available
Chemspider ID2339843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7074
PubChem Compound3082405
PDB IDNot Available
ChEBI ID89486
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available