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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:53:02 UTC
Update Date2022-09-22 18:35:10 UTC
HMDB IDHMDB0036715
Secondary Accession Numbers
  • HMDB36715
Metabolite Identification
Common 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.
Structure
Data?1563862914
Synonyms
ValueSource
Matsutakate aGenerator
Masutakic acid aHMDB
2,3-Dihydroxydec-4-ynoateHMDB
Chemical FormulaC10H16O4
Average Molecular Weight200.2316
Monoisotopic Molecular Weight200.104859
IUPAC Name2,3-dihydroxydec-4-ynoic acid
Traditional Name2,3-dihydroxydec-4-ynoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC#CC(O)C(O)C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.65131661259
DarkChem[M-H]-147.62431661259
DeepCCS[M+H]+143.32230932474
DeepCCS[M-H]-139.37430932474
DeepCCS[M-2H]-176.83230932474
DeepCCS[M+Na]+152.49730932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+145.932859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-148.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Matsutakic acid ACCCCCC#CC(O)C(O)C(O)=O2932.1Standard polar33892256
Matsutakic acid ACCCCCC#CC(O)C(O)C(O)=O1648.7Standard non polar33892256
Matsutakic acid ACCCCCC#CC(O)C(O)C(O)=O1724.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Matsutakic acid A,1TMS,isomer #1CCCCCC#CC(O[Si](C)(C)C)C(O)C(=O)O1692.8Semi standard non polar33892256
Matsutakic acid A,1TMS,isomer #2CCCCCC#CC(O)C(O[Si](C)(C)C)C(=O)O1724.9Semi standard non polar33892256
Matsutakic acid A,1TMS,isomer #3CCCCCC#CC(O)C(O)C(=O)O[Si](C)(C)C1671.6Semi standard non polar33892256
Matsutakic acid A,2TMS,isomer #1CCCCCC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O1781.0Semi standard non polar33892256
Matsutakic acid A,2TMS,isomer #2CCCCCC#CC(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C1763.5Semi standard non polar33892256
Matsutakic acid A,2TMS,isomer #3CCCCCC#CC(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1782.9Semi standard non polar33892256
Matsutakic acid A,3TMS,isomer #1CCCCCC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1823.8Semi standard non polar33892256
Matsutakic acid A,1TBDMS,isomer #1CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O1941.0Semi standard non polar33892256
Matsutakic acid A,1TBDMS,isomer #2CCCCCC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O1970.1Semi standard non polar33892256
Matsutakic acid A,1TBDMS,isomer #3CCCCCC#CC(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C1917.2Semi standard non polar33892256
Matsutakic acid A,2TBDMS,isomer #1CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O2220.0Semi standard non polar33892256
Matsutakic acid A,2TBDMS,isomer #2CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C2217.2Semi standard non polar33892256
Matsutakic acid A,2TBDMS,isomer #3CCCCCC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2248.7Semi standard non polar33892256
Matsutakic acid A,3TBDMS,isomer #1CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2479.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Matsutakic acid A GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9500000000-1a0b8b8077ffe3f3c7672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Matsutakic acid A GC-MS (3 TMS) - 70eV, Positivesplash10-0fba-9336300000-c7a6b59efbd3f1e431b92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Matsutakic acid A 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 - Matsutakic acid A 10V, Positive-QTOFsplash10-0ue9-1950000000-10ae440f234bda2b7e4b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Positive-QTOFsplash10-00us-9600000000-939f65a21ded322ffffc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Positive-QTOFsplash10-052f-9100000000-caa41c454a3d2bd6e7622016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 10V, Negative-QTOFsplash10-052b-2900000000-836fd56f6a0092e62c6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Negative-QTOFsplash10-0kp1-3900000000-eda9aedb2f4570802a9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Negative-QTOFsplash10-0adi-9200000000-5a289b1ce5b7cb26bab82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 10V, Positive-QTOFsplash10-00l5-9400000000-4b898ab27aedcde655422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Positive-QTOFsplash10-0aor-9400000000-8f4baed76c30893d79c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Positive-QTOFsplash10-066r-9000000000-bf6391582b4077af75042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 10V, Negative-QTOFsplash10-004j-9800000000-b82e8d1279ec779758a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Negative-QTOFsplash10-004i-9000000000-3cfa0beff522107a42ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Negative-QTOFsplash10-0kxr-9000000000-a8e4d68f92297f7ec4a42021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015652
KNApSAcK IDNot Available
Chemspider ID8759558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10584182
PDB IDNot Available
ChEBI ID172079
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.. .