Record Information
Version1.0
Creation date2010-04-08 22:13:39 UTC
Update date2019-11-26 03:16:02 UTC
Primary IDFDB018343
Secondary Accession Numbers
  • FDB015758
  • FDB013747
  • FDB013748
Chemical Information
FooDB Name7alpha-7-Hydroxy-8(14),15-isopimaradien-18-oic acid
Description(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, also known as 7a-7-hydroxy-8(14),15-isopimaradien-18-Oate or 2-hydroxy-4-(methoxymethyl)-6-propylnicotinonitrile, 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 (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid.
CAS Number23807-91-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP3.79ALOGPS
logP3.84ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.85 m³·mol⁻¹ChemAxon
Polarizability36.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H30O3
IUPAC name7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
InChI IdentifierInChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)
InChI KeyPLKOJNUQWAKPNC-UHFFFAOYSA-N
Isomeric SMILESCC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
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
  • Pimarane diterpenoid
  • Hydrophenanthrene
  • Phenanthrene
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1974000000-09e57c66d126ae9fbfb1Spectrum
Predicted GC-MS(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-5154900000-70cc69e2725dde3229d7Spectrum
Predicted GC-MS(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1049000000-1449a3350831192f11442015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-5194000000-373409af81123ce226e82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9050000000-bc1e531e2967e0bb12b72015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1049000000-1449a3350831192f11442015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-5194000000-373409af81123ce226e82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9050000000-bc1e531e2967e0bb12b72015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0069000000-f99eb21894cef7a44bb52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0601-0093000000-119dd0f7a35b36a183ef2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-2091000000-3e782033f8eea325641d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0069000000-f99eb21894cef7a44bb52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0601-0093000000-119dd0f7a35b36a183ef2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-2091000000-3e782033f8eea325641d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-062ad2a35e11d303cf232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-35ea974dae7a546106722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1096000000-9eb83ea28a321a96aba42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0098000000-c640fcc6ffc10215325c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xu-1591000000-61c9366675d684e97cf52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0l06-9660000000-a71ba84b5f0fdd83d74e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14864259
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35116
CRC / DFC (Dictionary of Food Compounds) IDLJR70-B:LJR71-C
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
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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