Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:33:49 UTC
Update Date2021-09-23 20:33:49 UTC
HMDB IDHMDB0302771
Secondary Accession NumbersNone
Metabolite Identification
Common Name5alpha-Stigmasta-7,22,25-trien-3beta-ol
Description5alpha-Stigmasta-7,22,25-trien-3beta-ol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 5alpha-Stigmasta-7,22,25-trien-3beta-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
5a-Stigmasta-7,22,25-trien-3b-olGenerator
5Α-stigmasta-7,22,25-trien-3β-olGenerator
Chemical FormulaC29H46O
Average Molecular Weight410.6749
Monoisotopic Molecular Weight410.354866094
IUPAC Name(2S,5S,7S,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
Traditional Name(2S,5S,7S,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC=C3C4CCC([C@H](C)\C=C\[C@@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2
InChI Identifier
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1
InChI KeyIMWBKGMKWXIXEQ-JWSROWKMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Stigmastane-skeleton
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 3-hydroxy-delta-7-steroid
  • Delta-7-steroid
  • 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
logP7.58ALOGPS
logP7.13ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)18.36ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.66 m³·mol⁻¹ChemAxon
Polarizability52.03 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]+208.69432859911
AllCCS[M+H-H2O]+206.61732859911
AllCCS[M+Na]+211.15232859911
AllCCS[M+NH4]+210.60632859911
AllCCS[M-H]-207.05132859911
AllCCS[M+Na-2H]-208.97532859911
AllCCS[M+HCOO]-211.24832859911
DeepCCS[M-2H]-251.26430932474
DeepCCS[M+Na]+226.4830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 10V, Positive-QTOFsplash10-01ox-2019400000-1e8a1341483c35339b412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 20V, Positive-QTOFsplash10-01oy-9158100000-3965f91b0639af0cbf732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 40V, Positive-QTOFsplash10-0005-8295000000-91e3ed6b67ea0bc30d092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 10V, Negative-QTOFsplash10-0a4i-0002900000-aae9b55c2bc41f820d192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 20V, Negative-QTOFsplash10-0a4i-0005900000-422199b09d169477d3222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 40V, Negative-QTOFsplash10-0006-3019000000-c1b3f007fdb5d030e9552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 10V, Positive-QTOFsplash10-03di-1149200000-a155a15d6824c88c40f82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 20V, Positive-QTOFsplash10-015d-9134000000-811d57f21c0b0af17e7b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 40V, Positive-QTOFsplash10-055g-9230000000-dd44cd4ebf983e28c2082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 10V, Negative-QTOFsplash10-0a4i-0000900000-84eae2c8ad8ccafd77412021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 20V, Negative-QTOFsplash10-0a4i-0000900000-84eae2c8ad8ccafd77412021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Stigmasta-7,22,25-trien-3beta-ol 40V, Negative-QTOFsplash10-0a4i-3118900000-89a37215d825f27131022021-10-21Wishart 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 IDFDB006189
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