Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:35:43 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036453
Secondary Accession Numbers
  • HMDB36453
Metabolite Identification
Common Name3,4-Dihydrocadalene
Description3,4-Dihydrocadalene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 3,4-Dihydrocadalene.
Structure
Data?1563862878
Synonyms
ValueSource
(e)-CalacoreneHMDB
1,2-dihydro-1-Isopropyl-4,7-dimethylnaphthaleneHMDB
1,2-dihydro-4,7-Dimethyl-1-(1-methylethyl)naphthalene, 9ciHMDB
7,8-DihydrocadaleneHMDB
alpha-CalacoreneHMDB
alpha-ColocareneHMDB
alpha-CorocalenHMDB
alpha-CorocaleneHMDB
CalacoreneHMDB
Chemical FormulaC15H20
Average Molecular Weight200.3193
Monoisotopic Molecular Weight200.15650064
IUPAC Name4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene
Traditional Name4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene
CAS Registry Number21391-99-1
SMILES
CC(C)C1CC=C(C)C2=C1C=C(C)C=C2
InChI Identifier
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3
InChI KeyCUUMXRBKJIDIAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Cadinane sesquiterpenoid
  • Naphthalene
  • Benzenoid
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point289.00 to 290.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.24 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.218 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP5.47ALOGPS
logP4.98ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.68 m³·mol⁻¹ChemAxon
Polarizability25.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.9931661259
DarkChem[M-H]-146.04331661259
DeepCCS[M+H]+153.17730932474
DeepCCS[M-H]-150.81930932474
DeepCCS[M-2H]-185.11530932474
DeepCCS[M+Na]+160.35430932474
AllCCS[M+H]+142.632859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+146.532859911
AllCCS[M+Na]+147.632859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-152.932859911
AllCCS[M+HCOO]-153.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DihydrocadaleneCC(C)C1CC=C(C)C2=C1C=C(C)C=C21944.0Standard polar33892256
3,4-DihydrocadaleneCC(C)C1CC=C(C)C2=C1C=C(C)C=C21537.5Standard non polar33892256
3,4-DihydrocadaleneCC(C)C1CC=C(C)C2=C1C=C(C)C=C21551.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydrocadalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-1af0ac6c7155b508f8582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydrocadalene 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 - 3,4-Dihydrocadalene 10V, Positive-QTOFsplash10-0udi-0290000000-0b5458438286c1b9d65f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Positive-QTOFsplash10-0pba-4930000000-b7ff85d47c69feb7a97f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Positive-QTOFsplash10-066r-9800000000-4510cb697e84337235492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 10V, Negative-QTOFsplash10-0002-0900000000-dcaae4c85eaab3ddf62c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Negative-QTOFsplash10-0002-0900000000-02869e31e94a36e7498b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Negative-QTOFsplash10-05o1-0900000000-b4482227b9acfca012092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 10V, Positive-QTOFsplash10-0udi-0190000000-1b42cacb83865cce1b4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Positive-QTOFsplash10-0k96-3930000000-1192ac6fc2bce760d6dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Positive-QTOFsplash10-00kf-9800000000-85dacdc9729426fa148e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 10V, Negative-QTOFsplash10-0002-0900000000-5c0a6b3540bed84d13e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Negative-QTOFsplash10-0002-0900000000-857b687a4c1da09bea702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Negative-QTOFsplash10-0a4l-0900000000-f3a5ac16c6ceeb9e29672021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015342
KNApSAcK IDC00020067
Chemspider ID460799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528708
PDB IDNot Available
ChEBI ID88732
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1054371
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.