Showing metabocard for Abietic acid (BMDB0109711)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:43:08 UTC
Update Date2020-05-07 14:45:14 UTC
BMDB IDBMDB0109711
Secondary Accession NumbersNone
Metabolite Identification
Common NameAbietic acid
Descriptionabietic acid, also known as sylvic acid or sylvate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. abietic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,4AR,10ar)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acidChEBI
13-Isopropylpodocarpa-7,13-dien-15-Oic acidChEBI
7,13-Abietadien-18-Oic acidChEBI
Sylvic acidChEBI
Abieta-7,13-dien-18-OateKegg
(1R,4AR,10ar)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylateGenerator
13-Isopropylpodocarpa-7,13-dien-15-OateGenerator
7,13-Abietadien-18-OateGenerator
SylvateGenerator
Abieta-7,13-dien-18-Oic acidGenerator
AbietateGenerator
Abietic acid, 2-aminoethanolMeSH
Abietic acid, barium saltMeSH
Abietic acid, palladium (+2) saltMeSH
Abietic acid, potassium saltMeSH
Abietic acid, sodium saltMeSH
Abietic acid, strontium saltMeSH
Abietic acid, zinc saltMeSH
Abietic acid, ammonium saltMeSH
Abietic acid, calcium saltMeSH
Abietic acid, cobalt saltMeSH
Abietic acid, copper saltMeSH
(-)-Abietic acidPhytoBank
Chemical FormulaC20H30O2
Average Molecular Weight302.451
Monoisotopic Molecular Weight302.224580204
IUPAC Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
Traditional Nameabietic acid
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
InChI Identifier
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChI KeyRSWGJHLUYNHPMX-ONCXSQPRSA-N
Chemical Taxonomy
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
  • Abietane diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.28ALOGPS
logP4.95ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.21 m³·mol⁻¹ChemAxon
Polarizability36.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-052f-4930000000-edf20ffe2ea566e86846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0197000000-470d0b570779ddd17d57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-2391000000-eda3f35d325884da5dd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3960000000-247589dc93f8a21aea1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0049000000-e3e772105a9bb4ad0e1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0094000000-71bdc04831de5f432e38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-1090000000-ddcbe5995de5bd5518d1View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00000871
Chemspider IDNot Available
KEGG Compound IDC06087
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAbietic_acid
METLIN IDNot Available
PubChem Compound10569
PDB IDNot Available
ChEBI ID28987
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available