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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:49 UTC
Update Date2019-07-23 06:21:28 UTC
HMDB IDHMDB0036557
Secondary Accession Numbers
  • HMDB36557
Metabolite Identification
Common NameMS 3
DescriptionMS 3 is found in mushrooms. MS 3 is produced by the mushroom Stereum hirsutum.
Structure
Data?1563862888
Synonyms
ValueSource
2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9ciHMDB
3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoateHMDB
4'-(9-acridinylamino)-3'-MethoxymethanesulfonanilideHMDB
AmsacrineHMDB
glyo-IHMDB
Glyoxalase IHMDB
Lactoylglutathione lyaseHMDB
MamsaHMDB
MS-3 (GLYOXALASE inhibitor)HMDB
Chemical FormulaC21H24O7
Average Molecular Weight388.4111
Monoisotopic Molecular Weight388.152203122
IUPAC Name3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
Traditional Name3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
CAS Registry Number58265-74-0
SMILES
CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O
InChI Identifier
InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
InChI KeyWTZUCTQSBSDSRG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Dihydroxybenzoic acid
  • Salicylic acid or derivatives
  • Phenol ester
  • Benzoate ester
  • Benzoic acid or derivatives
  • Resorcinol
  • M-cresol
  • Benzyl alcohol
  • Benzoyl
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point92 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP2.2ALOGPS
logP4.08ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.72 m³·mol⁻¹ChemAxon
Polarizability41.23 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1913000000-7dbb522743f945b53401JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03di-2120019000-b958031070c63f456812JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0119000000-2cab3e19bfd6403a4753JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-1439000000-a792d62d46e40adb97b5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3922000000-8d81ad326fa48a94c79eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0119000000-6ca22e61e4c8865ed330JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tr-0519000000-74ec77f4076a0ca04344JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-2931000000-36a6aedcad4470ca69fcJSpectraViewer | MoNA
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
FoodDB IDFDB015460
KNApSAcK IDNot Available
Chemspider ID90762
KEGG Compound IDC01553
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMS3
METLIN IDNot Available
PubChem Compound100450
PDB IDNot Available
ChEBI ID49496
Food Biomarker OntologyNot Available
VMH 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.. .