Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:43 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029490
Secondary Accession Numbers
  • HMDB29490
Metabolite Identification
Common Name(-)-Farnesiferol C
Description(-)-Farnesiferol C belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on (-)-Farnesiferol C.
Structure
Data?1582753426
Synonyms
ValueSource
Farnesiferol CHMDB
Chemical FormulaC24H30O4
Average Molecular Weight382.4926
Monoisotopic Molecular Weight382.214409448
IUPAC Name7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}-2H-chromen-2-one
Traditional Name7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}chromen-2-one
CAS Registry Number512-17-4
SMILES
C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12-
InChI KeyOCHZHKVSLMBEJP-VBKFSLOCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Lactone
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point83.5 - 84.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.023 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00046 g/LALOGPS
logP6.15ALOGPS
logP4.97ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.74 m³·mol⁻¹ChemAxon
Polarizability42.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+189.69731661259
DarkChem[M-H]-188.27331661259
DeepCCS[M+H]+200.7730932474
DeepCCS[M-H]-198.41230932474
DeepCCS[M-2H]-232.08430932474
DeepCCS[M+Na]+207.31230932474
AllCCS[M+H]+197.432859911
AllCCS[M+H-H2O]+194.732859911
AllCCS[M+NH4]+199.832859911
AllCCS[M+Na]+200.532859911
AllCCS[M-H]-199.732859911
AllCCS[M+Na-2H]-199.832859911
AllCCS[M+HCOO]-200.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-Farnesiferol CC\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C13737.0Standard polar33892256
(-)-Farnesiferol CC\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C13039.8Standard non polar33892256
(-)-Farnesiferol CC\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C13248.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Farnesiferol C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gdl-4549000000-6f4fd3a84efbf5441e812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Farnesiferol C GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Farnesiferol C 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 - (-)-Farnesiferol C 10V, Positive-QTOFsplash10-001i-0559000000-f1e7a0a98c099a8c0b142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Positive-QTOFsplash10-0wc3-2952000000-f1aa3bc977699690a1432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Positive-QTOFsplash10-02t9-9720000000-9ecedced5bcd3fdaf96a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Negative-QTOFsplash10-001i-0309000000-7073a8b41d6f02e1656a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Negative-QTOFsplash10-03di-0903000000-ea5d9c5b1b596e4b1b2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Negative-QTOFsplash10-014i-1900000000-20f8467845f889aaf29f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Negative-QTOFsplash10-001i-0209000000-b0822d3bc634cf87efff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Negative-QTOFsplash10-01q9-0709000000-3e13bd322b207cfa7b572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Negative-QTOFsplash10-0159-0900000000-08bb38fa347aced9097f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Positive-QTOFsplash10-001i-0009000000-9ba4f21e12b56393b3fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Positive-QTOFsplash10-03di-3944000000-cb539376b27172a3042a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Positive-QTOFsplash10-02t9-6913000000-20acdc40f4cc769cfe972021-09-22Wishart 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 IDFDB000622
KNApSAcK IDC00034508
Chemspider ID35013061
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750876
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1809901
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .