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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:13:39 UTC
Update Date2022-03-07 02:55:58 UTC
HMDB IDHMDB0038879
Secondary Accession Numbers
  • HMDB38879
Metabolite Identification
Common NameAlbanin E
DescriptionAlbanin E belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, albanin e is considered to be a flavonoid. Albanin E has been detected, but not quantified in, fruits. This could make albanin e a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Albanin E.
Structure
Data?1563863274
Synonyms
ValueSource
2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ciHMDB
6-Geranyl-2',4',5,7-tetrahydroxyflavoneHMDB
6-GeranylnorartocarpetinHMDB
Chemical FormulaC25H26O6
Average Molecular Weight422.4703
Monoisotopic Molecular Weight422.172938564
IUPAC Name2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4H-chromen-4-one
Traditional Namealbanin E
CAS Registry Number134955-27-4
SMILES
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O
InChI Identifier
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+
InChI KeyCNACUOPDTBOMCZ-VIZOYTHASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent6-prenylated flavones
Alternative Parents
Substituents
  • 6-prenylated flavone
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Aromatic monoterpenoid
  • Benzopyran
  • Bicyclic monoterpenoid
  • 1-benzopyran
  • Monoterpenoid
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point174 - 177 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0086 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0062 g/LALOGPS
logP4.88ALOGPS
logP5.79ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.94 m³·mol⁻¹ChemAxon
Polarizability46.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+197.83230932474
DeepCCS[M-H]-195.43630932474
DeepCCS[M-2H]-228.83730932474
DeepCCS[M+Na]+204.00930932474
AllCCS[M+H]+208.932859911
AllCCS[M+H-H2O]+206.232859911
AllCCS[M+NH4]+211.332859911
AllCCS[M+Na]+212.032859911
AllCCS[M-H]-195.532859911
AllCCS[M+Na-2H]-195.932859911
AllCCS[M+HCOO]-196.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Albanin ECC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O5652.6Standard polar33892256
Albanin ECC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O3547.1Standard non polar33892256
Albanin ECC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O4021.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Albanin E,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C3795.6Semi standard non polar33892256
Albanin E,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O3830.4Semi standard non polar33892256
Albanin E,1TMS,isomer #3CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O3849.6Semi standard non polar33892256
Albanin E,1TMS,isomer #4CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O3840.5Semi standard non polar33892256
Albanin E,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C3705.0Semi standard non polar33892256
Albanin E,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C3675.5Semi standard non polar33892256
Albanin E,2TMS,isomer #3CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C3663.3Semi standard non polar33892256
Albanin E,2TMS,isomer #4CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O3700.9Semi standard non polar33892256
Albanin E,2TMS,isomer #5CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O3714.3Semi standard non polar33892256
Albanin E,2TMS,isomer #6CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O3711.4Semi standard non polar33892256
Albanin E,3TMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C3640.6Semi standard non polar33892256
Albanin E,3TMS,isomer #2CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C3617.5Semi standard non polar33892256
Albanin E,3TMS,isomer #3CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C3614.3Semi standard non polar33892256
Albanin E,3TMS,isomer #4CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O3661.3Semi standard non polar33892256
Albanin E,4TMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C3674.9Semi standard non polar33892256
Albanin E,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4060.9Semi standard non polar33892256
Albanin E,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O4067.7Semi standard non polar33892256
Albanin E,1TBDMS,isomer #3CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O4099.0Semi standard non polar33892256
Albanin E,1TBDMS,isomer #4CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O4098.4Semi standard non polar33892256
Albanin E,2TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4220.7Semi standard non polar33892256
Albanin E,2TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4201.2Semi standard non polar33892256
Albanin E,2TBDMS,isomer #3CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4163.5Semi standard non polar33892256
Albanin E,2TBDMS,isomer #4CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O4205.7Semi standard non polar33892256
Albanin E,2TBDMS,isomer #5CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O4237.4Semi standard non polar33892256
Albanin E,2TBDMS,isomer #6CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O4246.0Semi standard non polar33892256
Albanin E,3TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4355.5Semi standard non polar33892256
Albanin E,3TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4312.5Semi standard non polar33892256
Albanin E,3TBDMS,isomer #3CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4314.9Semi standard non polar33892256
Albanin E,3TBDMS,isomer #4CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O4388.7Semi standard non polar33892256
Albanin E,4TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4509.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Albanin E GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap0-9528400000-df054829fab235f818052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Albanin E GC-MS (3 TMS) - 70eV, Positivesplash10-00di-4100059000-4cf9607363ca71c25b5f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Albanin E 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 - Albanin E 10V, Positive-QTOFsplash10-00di-0203900000-8abd88763d09ba554e3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 20V, Positive-QTOFsplash10-00dj-6946400000-a2df77a7846e2963e8ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 40V, Positive-QTOFsplash10-0gb9-9330100000-0bff9369fbcce717319e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 10V, Negative-QTOFsplash10-00di-0000900000-95cc7dccfbcfd95b7a512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 20V, Negative-QTOFsplash10-00di-0022900000-60720093f6129d2363d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 40V, Negative-QTOFsplash10-0a4l-2985200000-2e3b91661a3c3fa46b592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 10V, Positive-QTOFsplash10-00di-0000900000-9a76091e85d6c52ac33b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 20V, Positive-QTOFsplash10-00di-0000900000-9a76091e85d6c52ac33b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 40V, Positive-QTOFsplash10-0079-0491600000-edbe76f67b3244c44b572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 10V, Negative-QTOFsplash10-00di-0000900000-992577a540f8cfc09aec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 20V, Negative-QTOFsplash10-00di-0000900000-b3fa0312520663d4b6fd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Albanin E 40V, Negative-QTOFsplash10-004i-0791200000-36657ae5784be374bd422021-09-24Wishart 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 IDFDB018325
KNApSAcK IDC00004027
Chemspider ID10211473
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21591197
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1872301
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.. .