Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:25 UTC
Update Date2022-03-07 02:53:27 UTC
HMDB IDHMDB0032725
Secondary Accession Numbers
  • HMDB32725
Metabolite Identification
Common NameAcetomenaphthone
DescriptionAcetomenaphthone belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Acetomenaphthone.
Structure
Data?1563862298
Synonyms
ValueSource
1, 4-Diacetoxy-2-methylnaphthaleneHMDB
1,4-Diacetoxy-2-methylnaphthaleneHMDB
1,4-Naphthalenediol, 2-methyl-, diacetateHMDB
2-Methyl-1,4-naphthohydroquinone diacetateHMDB
2-Methyl-1,4-naphthylene diacetateHMDB
AcetomenadioneHMDB
AcetomenaphthoneHMDB
Acetomenaphthone, banHMDB
AdaprinHMDB
Davitamon-KHMDB
Davitamon-K-oralHMDB
KapilinHMDB
KapilonHMDB
KappaxanHMDB
Kativ powderHMDB
KayviteHMDB
Menadiol di(acetate)HMDB
Menadiol diacetateHMDB
PafavitHMDB
Prokayvit oralHMDB
Vitamin K diacetateHMDB
Vitamin K4HMDB
Vitavel KHMDB
Chemical FormulaC15H14O4
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
IUPAC Name4-(acetyloxy)-2-methylnaphthalen-1-yl acetate
Traditional Namevitamin K4
CAS Registry Number573-20-6
SMILES
CC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
InChI KeyRYWSYCQQUDFMAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point113 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.01ALOGPS
logP2.69ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.81 m³·mol⁻¹ChemAxon
Polarizability27.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.41731661259
DarkChem[M-H]-161.22231661259
DeepCCS[M-2H]-189.84230932474
DeepCCS[M+Na]+165.12830932474
AllCCS[M+H]+157.432859911
AllCCS[M+H-H2O]+153.632859911
AllCCS[M+NH4]+160.932859911
AllCCS[M+Na]+161.932859911
AllCCS[M-H]-162.032859911
AllCCS[M+Na-2H]-161.732859911
AllCCS[M+HCOO]-161.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetomenaphthoneCC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C122957.8Standard polar33892256
AcetomenaphthoneCC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C122057.7Standard non polar33892256
AcetomenaphthoneCC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C121976.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetomenaphthone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xu-6950000000-0db0575f6d228d1295272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetomenaphthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetomenaphthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 10V, Positive-QTOFsplash10-0aos-0390000000-2d3cc117ce6614e41bf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 20V, Positive-QTOFsplash10-0002-0930000000-f53f52c204bca999966d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 40V, Positive-QTOFsplash10-0ab9-1900000000-31f411e71caf3c5779242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 10V, Negative-QTOFsplash10-066r-1190000000-d01ca5d80719fbda3e692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 20V, Negative-QTOFsplash10-066r-3490000000-5845c311fb189bd98ad42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 40V, Negative-QTOFsplash10-05fr-5910000000-eb6af5529eb5eec359cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 10V, Negative-QTOFsplash10-0a4i-0090000000-c2a50a42dfada53572a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 20V, Negative-QTOFsplash10-0aor-0090000000-9b6dfe813fbc010075722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 40V, Negative-QTOFsplash10-00di-2920000000-1092c524f0bcb81a10cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 10V, Positive-QTOFsplash10-066r-0290000000-9b4cf42e8185f36ccba32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 20V, Positive-QTOFsplash10-0a4j-0900000000-a8fabceb81e382386be02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetomenaphthone 40V, Positive-QTOFsplash10-0a4i-0900000000-c72efa45261a1bd802de2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010686
KNApSAcK IDNot Available
Chemspider ID10835
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11310
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .