Erythroskyrin (CHEM024474)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:43:26 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024474
Identification
Common NameErythroskyrin
ClassSmall Molecule
DescriptionErythroskyrin is a mycotoxin produced by the common food storage mould Penicillium islandicu
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Erythroskyrin (*sodium salt*)HMDB
ErythroskyrineHMDB
Chemical FormulaC26H33NO6
Average Molecular Mass455.543 g/mol
Monoisotopic Mass455.231 g/mol
CAS Registry Number4987-27-3
IUPAC Name4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-one
Traditional Name4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-5-isopropyl-1-methyl-5H-pyrrol-2-one
SMILESCC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O
InChI IdentifierInChI=1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,29-30H,15H2,1-4H3/b6-5+,9-7+,10-8-,13-11+,14-12+
InChI KeyUIINQEVAMDOHAP-DWGJBWOZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurofurans
Sub ClassNot Available
Direct ParentFurofurans
Alternative Parents
Substituents
  • Furofuran
  • Monosaccharide
  • Acryloyl-group
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Tetrahydrofuran
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Carboxamide group
  • Ketone
  • Lactam
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Enol
  • Ether
  • Oxacycle
  • Azacycle
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.3ALOGPS
logP2.6ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-0.22ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.51 m³·mol⁻¹ChemAxon
Polarizability51.04 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i0-9314300000-a60e187123ceeef2ab3bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-053r-9302740000-dec92268250fe3078ebdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0121900000-c1cb69cc80d7d5e2c092Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0593300000-975a6920db9da23aadf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-9525300000-b299d22256b7648ecdfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900600000-3ac068131e194ef477edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1901200000-86323f3370c189b8e5e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-78c68deec0f0a5ade682Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0300900000-8c78537a991a414cf861Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uea-1517900000-fd4cfd968e95c09a0b6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9888100000-e198a8548061e21cda55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0002900000-0dfed757f1e6cc81a4f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8889600000-6df731064b4ce096e918Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gi-1950000000-67274d589f1e83d79659Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030464
FooDB IDFDB002333
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013203
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.