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 IDHMDB0032726
Secondary Accession Numbers
  • HMDB32726
Metabolite Identification
Common NameMenadiol dibutyrate
DescriptionMenadiol dibutyrate 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 Menadiol dibutyrate.
Structure
Data?1563862298
Synonyms
ValueSource
Menadiol dibutyric acidGenerator
1,4-Naphthalenediol, 2-methyl-, dibutyrateHMDB
2-Methyl-1,4-naphthalenediol dibutyrateHMDB
2-Methyl-1,4-naphthohydrochinon-dibutyratHMDB
KaranHMDB
KaranumHMDB
Menadiol-dibutyratHMDB
Vitamin K4-dibutyratHMDB
4-(Butanoyloxy)-3-methylnaphthalen-1-yl butanoic acidGenerator
Chemical FormulaC19H22O4
Average Molecular Weight314.3756
Monoisotopic Molecular Weight314.151809192
IUPAC Name4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate
Traditional Name4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate
CAS Registry Number53370-44-8
SMILES
CCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C12
InChI Identifier
InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3
InChI KeyTUWJQNVAGYRRHA-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
  • Fatty acid ester
  • Fatty acyl
  • 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 Point53 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP4.65ALOGPS
logP4.98ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity88.27 m³·mol⁻¹ChemAxon
Polarizability34.38 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]+177.20331661259
DarkChem[M-H]-175.2631661259
DeepCCS[M-2H]-209.78830932474
DeepCCS[M+Na]+185.35330932474
AllCCS[M+H]+177.232859911
AllCCS[M+H-H2O]+174.232859911
AllCCS[M+NH4]+180.132859911
AllCCS[M+Na]+180.932859911
AllCCS[M-H]-179.932859911
AllCCS[M+Na-2H]-179.932859911
AllCCS[M+HCOO]-180.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Menadiol dibutyrateCCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C123199.0Standard polar33892256
Menadiol dibutyrateCCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C122410.7Standard non polar33892256
Menadiol dibutyrateCCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C122328.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Menadiol dibutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-6790000000-1092f07e4c72d581c4522017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Menadiol dibutyrate 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 - Menadiol dibutyrate 10V, Positive-QTOFsplash10-01dj-4195000000-d5a6fb0b943b448caeb62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 20V, Positive-QTOFsplash10-00fr-9670000000-73096ab8328ffa47a7342016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 40V, Positive-QTOFsplash10-05fr-7910000000-d4d2b0af601a2ef369ff2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 10V, Negative-QTOFsplash10-03dl-2097000000-c874e8c41519e9d4fcfd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 20V, Negative-QTOFsplash10-0006-4391000000-aaa350fbb7a7e17bf8de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 40V, Negative-QTOFsplash10-00xr-6920000000-44c0f194382ee892b39a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 10V, Positive-QTOFsplash10-014j-0097000000-2a7f5eabcb6ad9abd81f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 20V, Positive-QTOFsplash10-054k-0491000000-b83d149038432090a7822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 40V, Positive-QTOFsplash10-052f-4930000000-9688bd4f5c14a9a042312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 10V, Negative-QTOFsplash10-03di-0119000000-2b92502a9f5b5a87134a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 20V, Negative-QTOFsplash10-0arc-4590000000-0ed1a45087cdf17f4d2c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol dibutyrate 40V, Negative-QTOFsplash10-00dl-5930000000-94b15807bda420fd6e482021-09-22Wishart 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 IDFDB010687
KNApSAcK IDNot Available
Chemspider ID37223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40747
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.. .