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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:50 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062208
Secondary Accession Numbers
  • HMDB62208
Metabolite Identification
Common Name3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al
Description(24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al, also known as 3α,7α,24(S)-trihydroxy-5β-cholestan-27-al, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups (24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866279
Synonyms
ValueSource
3alpha,7alpha,24(S)-Trihydroxy-5beta-cholestan-27-alChEBI
3a,7a,24(S)-Trihydroxy-5b-cholestan-27-alGenerator
3Α,7α,24(S)-trihydroxy-5β-cholestan-27-alGenerator
(24S)-3a,7a,24-Trihydroxy-5b-cholestan-26-alGenerator
(24S)-3Α,7α,24-trihydroxy-5β-cholestan-26-alGenerator
Chemical FormulaC27H46O4
Average Molecular Weight434.661
Monoisotopic Molecular Weight434.339609961
IUPAC Name(3S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanal
Traditional Name(3S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanal
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)C=O
InChI Identifier
InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChI KeyGDUNLMLXJUYQIN-MNABXBHASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTrihydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • 27-oxosteroid
  • 26-oxosteroid
  • Trihydroxy bile acid, alcohol, or derivatives
  • 24-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Oxosteroid
  • 7-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Beta-hydroxy aldehyde
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
  • 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al (CHEBI:63848 )
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.01 g/lALOGPS
LogP3.89ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.89ALOGPS
logP3.76ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.78ChemAxon
pKa (Strongest Basic)-0.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.64 m³·mol⁻¹ChemAxon
Polarizability51.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-226.37730932474
DeepCCS[M+Na]+200.35430932474
AllCCS[M+H]+211.632859911
AllCCS[M+H-H2O]+209.832859911
AllCCS[M+NH4]+213.332859911
AllCCS[M+Na]+213.732859911
AllCCS[M-H]-206.032859911
AllCCS[M+Na-2H]-208.232859911
AllCCS[M+HCOO]-210.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)C=O2722.4Standard polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)C=O3608.8Standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)C=O3897.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #1CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C3641.8Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #2CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3601.7Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #3CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3659.8Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #4CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3656.0Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #1CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C3632.1Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #2CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C3545.5Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #3CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C3663.8Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #4CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3546.9Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #5CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3546.9Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #6CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3638.0Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #1CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C3531.4Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #2CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C3633.8Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #3CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C3561.1Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #4CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3533.4Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TMS,isomer #1CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C3542.1Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TMS,isomer #1CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C3584.3Standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TMS,isomer #1CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C3800.3Standard polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #1CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C3879.9Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #2CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3826.7Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #3CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O3871.5Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #4CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3888.1Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #1CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C4083.6Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #2CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3996.3Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #3CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C4099.4Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #4CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3979.8Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #5CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3976.5Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #6CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O4081.9Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #1CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4183.1Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #2CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C4292.4Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #3CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4192.4Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #4CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4180.6Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4391.6Semi standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4391.8Standard non polar33892256
3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4036.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al GC-MS (Non-derivatized) - 70eV, Positivesplash10-0690-1349800000-0c2f7b20e9f6f51d4ea12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al GC-MS (3 TMS) - 70eV, Positivesplash10-000i-1210149000-3a7181da89c1643c54a42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 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 - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Positive-QTOFsplash10-014j-0006900000-1a65d95c2e7b317e5e092017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Positive-QTOFsplash10-014j-2009300000-7a125b924a4dfb82e8382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Positive-QTOFsplash10-0670-1029000000-10a3a8f3692b0ac56fa72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Negative-QTOFsplash10-001i-0001900000-140cb11035a0645372212017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Negative-QTOFsplash10-0api-3004900000-3255e6e4025c74ff4d972017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Negative-QTOFsplash10-0a4i-9003100000-1670c76d1906c00540382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Positive-QTOFsplash10-000j-0029400000-26beacc9b8ab05f073a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Positive-QTOFsplash10-0002-2109000000-250daf1368c7070a4fe62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Positive-QTOFsplash10-056r-9551100000-6f06575c81f14331bbea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Negative-QTOFsplash10-00lr-0000900000-56ff0a2ab7248da684bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Negative-QTOFsplash10-001i-1006900000-3560078d6d472bf9cb062021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Negative-QTOFsplash10-001i-4006900000-49a5233b04d621a7dd3b2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927975
PDB IDNot Available
ChEBI ID63848
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 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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.