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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:03:00 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041371
Secondary Accession Numbers
  • HMDB41371
Metabolite Identification
Common Name18-Nor-4(19),8,11,13-abietatetraene
Description18-Nor-4(19),8,11,13-abietatetraene 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 18-Nor-4(19),8,11,13-abietatetraene.
Structure
Data?1563863656
Synonyms
ValueSource
19-nordehydro-4(18)-AbieteneHMDB
Chemical FormulaC19H26
Average Molecular Weight254.4097
Monoisotopic Molecular Weight254.203450832
IUPAC Name4a-methyl-1-methylidene-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
Traditional Name7-isopropyl-4a-methyl-1-methylidene-2,3,4,9,10,10a-hexahydrophenanthrene
CAS Registry Number22478-62-2
SMILES
CC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC2
InChI Identifier
InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3
InChI KeyZPQHNIHJSIZREW-UHFFFAOYSA-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
  • Tetralin
  • Benzenoid
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.013 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP6.85ALOGPS
logP5.91ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity83.03 m³·mol⁻¹ChemAxon
Polarizability32.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.75531661259
DarkChem[M-H]-164.16631661259
DeepCCS[M+H]+171.51430932474
DeepCCS[M-H]-169.15630932474
DeepCCS[M-2H]-202.04230932474
DeepCCS[M+Na]+177.60730932474
AllCCS[M+H]+163.032859911
AllCCS[M+H-H2O]+159.432859911
AllCCS[M+NH4]+166.432859911
AllCCS[M+Na]+167.432859911
AllCCS[M-H]-174.132859911
AllCCS[M+Na-2H]-174.232859911
AllCCS[M+HCOO]-174.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
18-Nor-4(19),8,11,13-abietatetraeneCC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC22411.3Standard polar33892256
18-Nor-4(19),8,11,13-abietatetraeneCC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC21949.0Standard non polar33892256
18-Nor-4(19),8,11,13-abietatetraeneCC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC21991.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ri-0290000000-6d5b5f7cad3bf99b06c22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 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 - 18-Nor-4(19),8,11,13-abietatetraene 10V, Positive-QTOFsplash10-0a4i-0090000000-fb11162c7750d2cbb7a42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Positive-QTOFsplash10-0bt9-0790000000-8d65059303f41e4383012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Positive-QTOFsplash10-01ri-4980000000-d760e192c1b922a9d6682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 10V, Negative-QTOFsplash10-0udi-0090000000-cb44b94dc9c28b4d02ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Negative-QTOFsplash10-0udi-0090000000-985b836f030f1472ab6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Negative-QTOFsplash10-000i-0190000000-f0f1d5dafb8539544d542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 10V, Positive-QTOFsplash10-0a4i-0090000000-3dd9c0eb965ffcf9a18e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Positive-QTOFsplash10-0bta-0970000000-3a2dcdfc5f4640648a732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Positive-QTOFsplash10-0536-5910000000-8666f04bfb3d57b0a92f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 10V, Negative-QTOFsplash10-0udi-0090000000-238f16cf915f84d4c6b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Negative-QTOFsplash10-0udi-0090000000-238f16cf915f84d4c6b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Negative-QTOFsplash10-0udr-0390000000-5b69979ed54c263871c52021-09-25Wishart 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 IDFDB021297
KNApSAcK IDC00057263
Chemspider ID4478352
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320205
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.