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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:52 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033841
Secondary Accession Numbers
  • HMDB33841
Metabolite Identification
Common 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.
Structure
Thumb
Synonyms
ValueSource
Menadiol disuccinic acidGenerator
KapathromHMDB
4-({4-[(3-carboxypropanoyl)oxy]-3-methylnaphthalen-1-yl}oxy)-4-oxobutanoateGenerator
Chemical FormulaC19H18O8
Average Molecular Weight374.3414
Monoisotopic Molecular Weight374.100167552
IUPAC Name4-({4-[(3-carboxypropanoyl)oxy]-2-methylnaphthalen-1-yl}oxy)-4-oxobutanoic acid
Traditional Name4-({4-[(3-carboxypropanoyl)oxy]-2-methylnaphthalen-1-yl}oxy)-4-oxobutanoic acid
CAS Registry Number60539-13-1
SMILES
CC1=C(OC(=O)CCC(O)=O)C2=CC=CC=C2C(OC(=O)CCC(O)=O)=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012015
KNApSAcK IDNot Available
Chemspider ID30777034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751495
PDB IDNot Available
ChEBI ID175803
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.. .