Record Information
Version1.0
Creation date2010-04-08 22:10:09 UTC
Update date2018-05-28 23:36:25 UTC
Primary IDFDB012396
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFonsecin
DescriptionMycotoxin from a mutant of Aspergillus fonsecaeus also known as Aspergillus carbonarius.
CAS Number3748-39-8
Structure
Thumb
Synonyms
SynonymSource
2,3-Dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, 9CIdb_source
Antibiotic TMC 256B1db_source
O8-Demethylfonsecin Bbiospider
TMC 256B1db_source
Predicted PropertiesNot Available
Chemical FormulaC15H14O6
IUPAC name
InChI IdentifierInChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3
InChI KeyFKCYENFBFZUSDP-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C(O)=C3C(=O)CC(C)(O)OC3=CC2=CC(O)=C1
Average Molecular Weight290.2681
Monoisotopic Molecular Weight290.07903818
Classification
ClassificationNot classified
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.07%; H 4.86%; O 33.07%DFC
Melting PointMp 198° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data400 (log e 3.94) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFonsecin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff1-1190000000-9f32839fa860a8f53a3bSpectrum
Predicted GC-MSFonsecin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-007o-3003900000-a0481e8670fc5a42371cSpectrum
Predicted GC-MSFonsecin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0159-0890000000-1870c63ea48978d827432017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0159-0890000000-1870c63ea48978d827432017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0390000000-864a85c4e93db9f756f02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-0190000000-f52e6d795651410047692017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-8698fa82be4165228c8f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-1090000000-dec5fb573943e34a68992015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-0190000000-c8fcaf793d80a22f301c2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-1d309636cbe4d6d7b4782015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0090000000-bd992c02ee453436b5692015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-4390000000-621bb98153ac85cae2d72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-4a89100bf019d25eb21a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-0090000000-6fd94ee6fc378b9527262021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-2090000000-4f9de4f27c3a166ba5072021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-9a08772e651d55df45c32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0090000000-2d9c01b86f47e30e9a7f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0012-0590000000-34ac37097cfe3a1895652021-09-25View Spectrum
NMRNot Available
ChemSpider ID187517
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID216328
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34124
CRC / DFC (Dictionary of Food Compounds) IDHGS58-V:HGS58-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000559
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