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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:46:42 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034003
Secondary Accession Numbers
  • HMDB34003
Metabolite Identification
Common NameErythrabyssin II
DescriptionErythrabyssin II belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, erythrabyssin II is considered to be a flavonoid. Erythrabyssin II has been detected, but not quantified in, pulses. This could make erythrabyssin II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erythrabyssin II.
Structure
Data?1563862493
Synonyms
ValueSource
2-(3-bromo-1,2-Thiazol-4-yl)propanalHMDB
Chemical FormulaC25H28O4
Average Molecular Weight392.4874
Monoisotopic Molecular Weight392.198759384
IUPAC Name4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol
Traditional Nameerythrabyssin II
CAS Registry Number77263-06-0
SMILES
CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O
InChI Identifier
InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3
InChI KeyLDKAMVCGTURXMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassFuranoisoflavonoids
Direct ParentPterocarpans
Alternative Parents
Substituents
  • Isoflavanol
  • Pterocarpan
  • Isoflavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0057 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP5.27ALOGPS
logP5.82ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)8.98ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity117.06 m³·mol⁻¹ChemAxon
Polarizability44.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+195.70231661259
DarkChem[M-H]-192.00631661259
DeepCCS[M+H]+192.83230932474
DeepCCS[M-H]-190.43630932474
DeepCCS[M-2H]-224.76630932474
DeepCCS[M+Na]+199.99330932474
AllCCS[M+H]+200.632859911
AllCCS[M+H-H2O]+197.832859911
AllCCS[M+NH4]+203.232859911
AllCCS[M+Na]+204.032859911
AllCCS[M-H]-197.732859911
AllCCS[M+Na-2H]-197.632859911
AllCCS[M+HCOO]-197.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Erythrabyssin IICC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O4239.5Standard polar33892256
Erythrabyssin IICC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O3178.3Standard non polar33892256
Erythrabyssin IICC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O3424.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Erythrabyssin II,1TMS,isomer #1CC(C)=CCC1=CC2=C(C=C1O)OCC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OC213303.4Semi standard non polar33892256
Erythrabyssin II,1TMS,isomer #2CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1C3=CC=C(O)C(CC=C(C)C)=C3OC213294.7Semi standard non polar33892256
Erythrabyssin II,2TMS,isomer #1CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OC213241.0Semi standard non polar33892256
Erythrabyssin II,1TBDMS,isomer #1CC(C)=CCC1=CC2=C(C=C1O)OCC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OC213511.0Semi standard non polar33892256
Erythrabyssin II,1TBDMS,isomer #2CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1C3=CC=C(O)C(CC=C(C)C)=C3OC213502.6Semi standard non polar33892256
Erythrabyssin II,2TBDMS,isomer #1CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OC213627.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Erythrabyssin II GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-2209000000-db67d9f042e3f7e1ae142017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrabyssin II GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3010590000-9622e74ec09fc6786d762017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrabyssin II GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrabyssin II 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 - Erythrabyssin II 10V, Positive-QTOFsplash10-002f-0609000000-a4d773740592d7e91a4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Positive-QTOFsplash10-004r-2629000000-0ae7480c8775c218db142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Positive-QTOFsplash10-066r-6910000000-d1689c37849edfe10ff32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 10V, Negative-QTOFsplash10-0006-0009000000-c8a2d8f0804f8636c6502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Negative-QTOFsplash10-0006-0029000000-221c404c87c0faba3e4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Negative-QTOFsplash10-05r1-1952000000-d45dfee6b1444161f3ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 10V, Positive-QTOFsplash10-0006-0009000000-19c9915f53222b06da852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Positive-QTOFsplash10-0006-0049000000-1f0a674fda7c36cffbf12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Positive-QTOFsplash10-014j-7944000000-b6ce3ef73d42a999d7352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 10V, Negative-QTOFsplash10-0006-0009000000-fc8307e58aa68e585da32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Negative-QTOFsplash10-0006-0009000000-c3b32838f4436d88abf12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Negative-QTOFsplash10-002b-0339000000-ddaf1e9fa1963a9799ed2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012237
KNApSAcK IDC00009669
Chemspider ID4262592
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5086400
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839741
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.. .