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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:39:08 UTC
Update Date2021-09-23 20:39:08 UTC
HMDB IDHMDB0302783
Secondary Accession NumbersNone
Metabolite Identification
Common Name24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol
Description24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
24-Methylene-31-nor-5a-lanost-9(11)-3b-olGenerator
24-Methylene-31-nor-5α-lanost-9(11)-3β-olGenerator
Chemical FormulaC30H50O
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
IUPAC Name(2S,5S,7S,11S,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol
Traditional Name(2S,5S,7S,11S,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol
CAS Registry NumberNot Available
SMILES
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChI Identifier
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22?,23-,24+,26?,27+,28+,29-,30+/m1/s1
InChI KeyFPGXQODNUNHTTC-JEUQCIQHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassErgostane steroids
Direct ParentErgosterols and derivatives
Alternative Parents
Substituents
  • Ergosterol-skeleton
  • 14-alpha-methylsteroid
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.67ALOGPS
logP7.72ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)18.96ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity133.89 m³·mol⁻¹ChemAxon
Polarizability55.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+212.91132859911
AllCCS[M+H-H2O]+211.00532859911
AllCCS[M+Na]+215.16432859911
AllCCS[M+NH4]+214.66332859911
AllCCS[M-H]-211.38932859911
AllCCS[M+Na-2H]-213.60932859911
AllCCS[M+HCOO]-216.20832859911
DeepCCS[M-2H]-241.04130932474
DeepCCS[M+Na]+215.49130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 10V, Positive-QTOFsplash10-056r-1003900000-e3e58c3b8f31312afa022016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 20V, Positive-QTOFsplash10-0560-7139400000-79f0dd0a9c95fe81a10d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 40V, Positive-QTOFsplash10-00lr-9177100000-9815c0eeda45664f2f612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 10V, Negative-QTOFsplash10-004i-0000900000-474d6aaaca360ac07bdf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 20V, Negative-QTOFsplash10-004i-0000900000-8d04d0074b87fea118a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 40V, Negative-QTOFsplash10-0a4i-3009700000-e7bb3f1d5bcbf9b4457a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 10V, Positive-QTOFsplash10-001i-9013100000-8937a82f7ef43b13a8fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 20V, Positive-QTOFsplash10-0a4i-9110000000-bbd96613465e1871eceb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 40V, Positive-QTOFsplash10-0api-9400000000-55f64a4cffb353f7e02a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 10V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 20V, Negative-QTOFsplash10-004i-0000900000-ab7c88d2da67861ebc1d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol 40V, Negative-QTOFsplash10-05i0-0004900000-b2836fad67734666a30f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006228
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available