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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:39:56 UTC
Update Date2022-03-07 02:53:53 UTC
HMDB IDHMDB0033892
Secondary Accession Numbers
  • HMDB33892
Metabolite Identification
Common NameMycochromone
DescriptionMycochromone belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on Mycochromone.
Structure
Data?1563862477
Synonyms
ValueSource
Dimethyl (2-ethenyl-5-hydroxy-4-oxo-4H-1-benzopyran-3-yl)propanedioate, 9ciHMDB
1,3-Dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioic acidGenerator
Chemical FormulaC16H14O7
Average Molecular Weight318.2782
Monoisotopic Molecular Weight318.073952802
IUPAC Name1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioate
Traditional Name1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)propanedioate
CAS Registry Number71339-45-2
SMILES
COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C
InChI Identifier
InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3
InChI KeyCJFIRBOMWZKLHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Pyran
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Heteroaromatic compound
  • Methyl ester
  • Vinylogous acid
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point148 - 149 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP1.87ALOGPS
logP2.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.96 m³·mol⁻¹ChemAxon
Polarizability30.37 ųChemAxon
Number of Rings2ChemAxon
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]+173.69631661259
DarkChem[M-H]-173.21131661259
DeepCCS[M+H]+176.17230932474
DeepCCS[M-H]-173.81430932474
DeepCCS[M-2H]-207.91430932474
DeepCCS[M+Na]+183.14130932474
AllCCS[M+H]+170.932859911
AllCCS[M+H-H2O]+167.532859911
AllCCS[M+NH4]+174.032859911
AllCCS[M+Na]+174.932859911
AllCCS[M-H]-172.632859911
AllCCS[M+Na-2H]-172.232859911
AllCCS[M+HCOO]-172.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MycochromoneCOC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C3786.5Standard polar33892256
MycochromoneCOC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C2276.9Standard non polar33892256
MycochromoneCOC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C2420.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mycochromone,1TMS,isomer #1C=CC1=C(C(C(=O)OC)C(=O)OC)C(=O)C2=C(O[Si](C)(C)C)C=CC=C2O12424.0Semi standard non polar33892256
Mycochromone,1TBDMS,isomer #1C=CC1=C(C(C(=O)OC)C(=O)OC)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2O12646.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mycochromone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi9-0593000000-afb02d97331bf0617de62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycochromone GC-MS (1 TMS) - 70eV, Positivesplash10-0ayi-3029000000-691123ad4421c4045ea02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycochromone 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 - Mycochromone 10V, Positive-QTOFsplash10-014i-0149000000-fff0b53612e8eda386d82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 20V, Positive-QTOFsplash10-0gbi-0779000000-9e259c156a12426a73c32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 40V, Positive-QTOFsplash10-004i-1390000000-02ce32d5d5a21e9b442d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 10V, Negative-QTOFsplash10-014i-0129000000-75066aeed59ce5cf34d02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 20V, Negative-QTOFsplash10-015a-4957000000-5934727f9004483496e22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 40V, Negative-QTOFsplash10-0kbk-9550000000-d78a1b7f7f93689e63762016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 10V, Positive-QTOFsplash10-0170-0189000000-6fb77560d4aef6cd7e572021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 20V, Positive-QTOFsplash10-000i-0910000000-b7a5178bcd5a9c8c1c5d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 40V, Positive-QTOFsplash10-0ukj-1930000000-c21dfe1b023c4c1dd6eb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 10V, Negative-QTOFsplash10-00kr-0913000000-0838a1df209ebc8da8e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 20V, Negative-QTOFsplash10-004r-0391000000-bbb91b3c20c4dfcc71512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycochromone 40V, Negative-QTOFsplash10-0ap0-1900000000-ba61b4789a6b067aad022021-09-25Wishart LabView Spectrum
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 IDFDB012087
KNApSAcK IDC00057516
Chemspider ID4589874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5488563
PDB IDNot Available
ChEBI IDNot Available
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.. .