Showing metabocard for 7C-aglycone (BMDB0004808)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:32 UTC
Update Date2020-04-22 15:14:07 UTC
BMDB IDBMDB0004808
Secondary Accession Numbers
  • BMDB04808
Metabolite Identification
Common Name7C-aglycone
Description7C-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 7C-aglycone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-Methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoateHMDB
2-Methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinoneHMDB
Vitamin K1 aglycone IHMDB
Vitamin K1 aglycone I, (e)-isomerHMDB
Phylloquinone aglycone IHMDB
Vitamin K1 aglycone I, (Z)-isomerHMDB
6-(1,4-Dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-hexenoateHMDB
6-(1,4-Dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-hexenoic acidHMDB
Chemical FormulaC18H18O4
Average Molecular Weight298.3331
Monoisotopic Molecular Weight298.120509064
IUPAC Name(4Z)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid
Traditional Name7c-aglycone
CAS Registry Number51732-61-7
SMILES
C\C(CCC(O)=O)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
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)/b11-7-
InChI KeyBCNIZSHMXASUGF-XFFZJAGNSA-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
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Naphthalene
  • Monoterpenoid
  • Aryl ketone
  • Medium-chain fatty acid
  • Quinone
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Unsaturated fatty acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.49ALOGPS
logP3.07ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.97 m³·mol⁻¹ChemAxon
Polarizability32.18 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, Positivesplash10-0ff9-1190000000-463d381d1a48bcf52c00View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05br-8395000000-d4a5d0d6a22b68178803View 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, Positivesplash10-000t-0190000000-174afc595775a629706cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06s9-2960000000-99ce28d05e4cb8e84710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9200000000-5f53c890b686a5e32c85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-e007453c2b4ea3024611View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-1190000000-42c80bc5ca1423abe051View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9530000000-3e7c1717a2f562ccab68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-0690000000-ec96a4a11d14eb685c44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0930000000-3078ced552e17593c971View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-3900000000-2c439b37d343c55eb99bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-4ccaf6c53a74e5f4abe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-6229e8531568660c185aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1920000000-3e3918f5e3d58aa4a2f2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004808
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023420
KNApSAcK IDNot Available
Chemspider ID13628420
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7073
PubChem Compound20348793
PDB IDNot Available
ChEBI ID89489
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available