Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2019-11-26 03:12:09 UTC
Primary IDFDB015751
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name8(17),12-Labdadiene-15,16-dial
Description8(17),12-Labdadiene-15,16-dial 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 8(17),12-Labdadiene-15,16-dial.
CAS Number104263-85-6
Structure
Thumb
Synonyms
SynonymSource
Labda-8beta(17),12E-diene-15,16-dialHMDB
8(17),12-Labdadiene-15,16-dialdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP4.97ALOGPS
logP3.99ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.17ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity91.81 m³·mol⁻¹ChemAxon
Polarizability35.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H30O2
IUPAC name(2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethylidene]butanedial
InChI IdentifierInChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+
InChI KeyTZCSIFOYBLPUIF-FRKPEAEDSA-N
Isomeric SMILESCC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C(=C)CCC12
Average Molecular Weight302.451
Monoisotopic Molecular Weight302.224580204
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
  • Diterpenoid
  • Labdane diterpenoid
  • Enal
  • Alpha-hydrogen aldehyde
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.42%; H 10.00%; O 10.58%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +16 (c, 0.23 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS8(17),12-Labdadiene-15,16-dial, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-0490000000-6078897bf5d1f2822bedSpectrum
Predicted GC-MS8(17),12-Labdadiene-15,16-dial, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS8(17),12-Labdadiene-15,16-dial, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2097000000-74d5c4f80a7c8421070b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052g-6090000000-2d5849744bda1c6b95012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9480000000-e790ad31406eba4b194b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0019000000-231c44606cea205a5f532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-5069000000-8eed2de32ba640bfca152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9050000000-ba8ffbfcd3305c45c1222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0093000000-8334ff8fde2b78e5541b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05au-4940000000-332daf1d5540a0ffc2222021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lg-9510000000-672eb2ae7ecb3ddf0be62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-d36253445daa4101c30e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0091000000-454341cf3c2b2a4a485a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9140000000-fa5abbb3fc804a5fbe4a2021-09-25View Spectrum
NMRNot Available
ChemSpider ID8080164
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9904510
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36805
CRC / DFC (Dictionary of Food Compounds) IDKHC00-K:KHC01-L
EAFUS IDNot Available
Dr. Duke IDLABDA-TRANS-8(17)-12-DIENE-15-16-DIAL
BIGG IDNot Available
KNApSAcK IDC00022438
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 / Bioactivities
DescriptorIDDefinitionReference
prostaglandin synthesis inhibitor35222 A substance that diminishes the rate of a chemical reaction.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).