Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2015-07-20 22:46:00 UTC
Primary IDFDB012015
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMenadiol disuccinate
DescriptionMenadiol disuccinate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Menadiol disuccinate.
CAS Number60539-13-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP2.42ALOGPS
logP2.34ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity91.6 m³·mol⁻¹ChemAxon
Polarizability37.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H18O8
IUPAC name4-({4-[(3-carboxypropanoyl)oxy]-2-methylnaphthalen-1-yl}oxy)-4-oxobutanoic acid
InChI IdentifierInChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23)
InChI KeyPNRCOYPXSMNURF-UHFFFAOYSA-N
Isomeric SMILESCC1=C(OC(=O)CCC(O)=O)C2=CC=CC=C2C(OC(=O)CCC(O)=O)=C1
Average Molecular Weight374.3414
Monoisotopic Molecular Weight374.100167552
Classification
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Naphthalene
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Carboxylic acid ester
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMenadiol disuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4293000000-cb6e723034905fd89d43Spectrum
Predicted GC-MSMenadiol disuccinate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009t-4209210000-65a62be8d9d08ff67dffSpectrum
Predicted GC-MSMenadiol disuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMenadiol disuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a70-1159000000-d426b4a9c49e1fc93c752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-3694000000-72f30cfcee01bf8a83742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-4970000000-e6363ecf92eabca7392c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1079000000-02119315a1614bb94e022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3393000000-a10d83c35c9cd2b4f68b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fs-5940000000-6e9ee6a92c422c37c5f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0592-9045000000-24ceb4979ccab059eb7e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4191000000-30b69965917633ab77e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6920000000-0d8b48909f6fbc4b18e72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1293000000-9a762dd5c591226577a82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0960000000-6930aa467b5bcc5762362021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7930000000-e6da1713d5bda47ad5ce2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777034
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33841
CRC / DFC (Dictionary of Food Compounds) IDFNQ48-J:HCN18-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference