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Showing Compound Matsutakic acid A (FDB015652)

Record Information
Version1.0
Creation date2010-04-08 22:11:58 UTC
Update date2019-11-26 03:11:59 UTC
Primary IDFDB015652
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMatsutakic acid A
DescriptionMatsutakic acid A, also known as matsutakate a, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Matsutakic acid A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make matsutakic acid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Matsutakic acid A.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Matsutakate aGenerator
Masutakic acid aHMDB
2,3-Dihydroxydec-4-ynoateHMDB
Matsutakic acid Adb_source
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP1.14ALOGPS
logP1.38ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.54 m³·mol⁻¹ChemAxon
Polarizability21.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O4
IUPAC name2,3-dihydroxydec-4-ynoic acid
InChI IdentifierInChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14)
InChI KeyVSKXYKGCLVJSEW-UHFFFAOYSA-N
Isomeric SMILESCCCCCC#CC(O)C(O)C(O)=O
Average Molecular Weight200.2316
Monoisotopic Molecular Weight200.104859
Classification
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Monosaccharide
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.98%; H 8.05%; O 31.96%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -13.2 (c, 0.7 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMatsutakic acid A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9500000000-1a0b8b8077ffe3f3c767Spectrum
Predicted GC-MSMatsutakic acid A, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fba-9336300000-c7a6b59efbd3f1e431b9Spectrum
Predicted GC-MSMatsutakic acid A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-1950000000-10ae440f234bda2b7e4b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00us-9600000000-939f65a21ded322ffffc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-caa41c454a3d2bd6e7622016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-2900000000-836fd56f6a0092e62c6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kp1-3900000000-eda9aedb2f4570802a9b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-9200000000-5a289b1ce5b7cb26bab82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l5-9400000000-4b898ab27aedcde655422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9400000000-8f4baed76c30893d79c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-bf6391582b4077af75042021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9800000000-b82e8d1279ec779758a92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-3cfa0beff522107a42ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kxr-9000000000-a8e4d68f92297f7ec4a42021-09-24View Spectrum
NMRNot Available
ChemSpider ID8759558
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10584182
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36715
CRC / DFC (Dictionary of Food Compounds) IDKFO30-N:KFO30-N
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
FoodReference
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