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Showing Compound 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al (FDB020556)

Record Information
Version1.0
Creation date2010-04-08 22:15:06 UTC
Update date2019-11-26 03:19:07 UTC
Primary IDFDB020556
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al
Description12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.45ALOGPS
logP4.14ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.29 m³·mol⁻¹ChemAxon
Polarizability35.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H26O3
IUPAC name6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde
InChI IdentifierInChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3
InChI KeyWWTJTTLCNJCBCJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O
Average Molecular Weight314.4186
Monoisotopic Molecular Weight314.188194698
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Abietane diterpenoid
  • Diterpenoid
  • Hydrophenanthrene
  • Phenanthrene
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Ketone
  • Organooxygen compound
  • Aldehyde
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000b-0090000000-2b1504d53a4d02a2dd2cSpectrum
Predicted GC-MS12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1009000000-50c915c660d6c7e76e59Spectrum
Predicted GC-MS12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0049000000-538f778b1daa6d1883602017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0591000000-5d3d7ba37b13302dc5492017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bj-3290000000-f4d6752191f4c747218b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0019000000-0c58fffc5af31279db9b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0049000000-bca958b728ad95f6563e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lb-1090000000-bb7ce1e76b6aa5da037c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0092000000-e9bb512d5c2f5ea0d94e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0291000000-9cb77bef9db4cdca16f52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-1791000000-899d422854663c6bfa3e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-d8638daf32922c2274642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-7426e03bdee7b169f6312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-7659c340903e46f899e42021-09-24View Spectrum
NMRNot Available
ChemSpider ID8194106
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10018533
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40746
CRC / DFC (Dictionary of Food Compounds) IDJNB99-U:MTR74-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Processing...
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