Record Information
Version1.0
Creation date2010-04-08 22:11:29 UTC
Update date2019-11-26 03:10:48 UTC
Primary IDFDB014820
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameXanthopurpurin
Descriptionobtained from Asperula odorata (sweet wooddruff). Xanthopurpurin is found in tea, herbs and spices, and beverages.
CAS Number518-83-2
Structure
Thumb
Synonyms
SynonymSource
1,3-dihydroxy-9,10-anthracenedionebiospider
1,3-Dihydroxy-9,10-anthracenedione, 9CIdb_source
1,3-dihydroxy-9,10-anthraquinonebiospider
1,3-Dihydroxy-anthraquinoneHMDB
1,3-dihydroxyanthracene-9,10-dionebiospider
1,3-DihydroxyanthraquinoneChEBI
2-(Methoxymethyl)-1,3-dihydroxyanthraquinonebiospider
9,10-Anthracenedione, 1,3-dihydroxy-biospider
9,10-Anthracenedione, 1,3-dihydroxy- (9CI)biospider
Anthraquinone, 1,3-dihydroxy-biospider
Lucidin omega-methyl etherbiospider
Purpurobiospider
Purpuroxanthindb_source
Purpuroxanthinebiospider
Purpuroxathinbiospider
Purpuroxathinebiospider
Xanthopurpinbiospider
Xanthopurpurindb_source
Predicted PropertiesNot Available
Chemical FormulaC14H8O4
IUPAC name
InChI IdentifierInChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
InChI KeyWPWWKBNOXTZDQJ-UHFFFAOYSA-N
Isomeric SMILESOC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O
Average Molecular Weight240.2109
Monoisotopic Molecular Weight240.042258744
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.00%; H 3.36%; O 26.64%DFC
Melting PointMp 268-270°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSXanthopurpurin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01p6-1980000000-5567e2b30036f66ce1e8Spectrum
Predicted GC-MSXanthopurpurin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02mi-5279000000-233f483632f78e0bb972Spectrum
Predicted GC-MSXanthopurpurin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-000i-0190000000-f0cb95627113225597cc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-000i-0090000000-ead5dabaebc2e7aa8e8d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-371f0b8b1a8f6c68dc7f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0190000000-88ab080fba1d74a0a9f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-6930000000-5608b6b548ed514bb0042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-a48f5c40958d95d8ebee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-7b0562276000db1fd5222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4s-1940000000-55b7c66a281357c909022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-8c788adea9f79f33ff402021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-8c788adea9f79f33ff402021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4900000000-78e1972c7412716d13ab2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ffc6344f48ef3652df862021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-ffc6344f48ef3652df862021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1920000000-2e73192d36c9f3aec40b2021-09-25View Spectrum
NMRNot Available
ChemSpider ID170598
ChEMBL IDCHEMBL372711
KEGG Compound IDC10370
Pubchem Compound ID196978
Pubchem Substance IDNot Available
ChEBI ID37502
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36006
CRC / DFC (Dictionary of Food Compounds) IDJWK71-K:JWK71-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00032518
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