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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:17:44 UTC
Update Date2022-03-07 03:17:54 UTC
HMDB IDHMDB0062421
Secondary Accession Numbers
  • HMDB62421
Metabolite Identification
Common Name5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol
Description5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol, also known as 5β-cholestane-3α,7α,12α,23,25-pentol, is classified as a pentahydroxy bile acids, alcohol or a Pentahydroxy bile acids, alcohol derivative. Pentahydroxy bile acids, alcohols are bile acids, alcohols or derivatives bearing five hydroxyl groups. 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol is considered to be practically insoluble (in water) and relatively neutral. 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol is a bile acid lipid molecule
Structure
Data?1563866309
Synonyms
ValueSource
5b-Cholestane-3a,7a,12a,23,25-pentolGenerator
5β-cholestane-3α,7α,12α,23,25-pentolGenerator
Chemical FormulaC27H48O5
Average Molecular Weight452.676
Monoisotopic Molecular Weight452.350174646
IUPAC Name(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol
Traditional Name(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol
CAS Registry NumberNot Available
SMILES
[H]C(O)(C[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])C[C@]([H])(O)[C@]12C)CC(C)(C)O
InChI Identifier
InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18?,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChI KeyOXSBBBPDYVCAKC-JZXYSUIZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentPentahydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Cholesterol
  • Cholesterol-skeleton
  • Pentahydroxy bile acid, alcohol, or derivatives
  • Cholestane-skeleton
  • 25-hydroxysteroid
  • 23-hydroxysteroid
  • 3-hydroxysteroid
  • 7-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.052 g/lALOGPS
LogP2.33ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.33ALOGPS
logP2.05ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.93ChemAxon
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity126.34 m³·mol⁻¹ChemAxon
Polarizability53.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-231.28330932474
DeepCCS[M+Na]+204.72530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol[H]C(O)(C[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])C[C@]([H])(O)[C@]12C)CC(C)(C)O3218.1Standard polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol[H]C(O)(C[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])C[C@]([H])(O)[C@]12C)CC(C)(C)O3588.7Standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol[H]C(O)(C[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])C[C@]([H])(O)[C@]12C)CC(C)(C)O3929.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TMS,isomer #1C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3636.2Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TMS,isomer #2C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3577.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TMS,isomer #3C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3673.7Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TMS,isomer #4C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3625.1Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TMS,isomer #5C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3704.0Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #1C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3663.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #10C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3654.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #2C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3557.9Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #3C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3571.1Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #4C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3500.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #5C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3595.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #6C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3522.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #7C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3536.1Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #8C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3689.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TMS,isomer #9C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3561.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #1C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3629.7Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #10C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3601.8Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #2C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3628.2Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #3C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3567.1Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #4C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3479.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #5C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3473.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #6C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3470.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #7C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3583.7Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #8C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3568.9Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TMS,isomer #9C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3506.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,4TMS,isomer #1C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O3581.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,4TMS,isomer #2C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C3587.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,4TMS,isomer #3C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3559.1Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,4TMS,isomer #4C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3454.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,4TMS,isomer #5C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3572.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,5TMS,isomer #1C[C@H](CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C3575.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TBDMS,isomer #1C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3866.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TBDMS,isomer #2C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3786.7Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TBDMS,isomer #3C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O3876.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TBDMS,isomer #4C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3833.2Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,1TBDMS,isomer #5C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O3925.3Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #1C[C@H](CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O4147.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #10C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O4110.8Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #2C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O4022.0Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #3C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O4041.8Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #4C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3962.1Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #5C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4031.9Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #6C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3956.0Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #7C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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)C3956.5Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #8C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O4152.9Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,2TBDMS,isomer #9C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O3982.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #1C[C@H](CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O4315.0Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #10C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O4270.9Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #2C[C@H](CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O4320.9Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #3C[C@H](CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4228.4Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #4C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O4181.7Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #5C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4153.8Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #6C[C@H](CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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)C4143.8Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #7C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4221.6Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #8C[C@H](CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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)C4209.2Semi standard non polar33892256
5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol,3TBDMS,isomer #9C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[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)C4131.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-3324900000-4e2a9fd75613949458f52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol GC-MS (3 TMS) - 70eV, Positivesplash10-0udi-1401129000-4497b86f1426631d46b12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 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 - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 10V, Positive-QTOFsplash10-014r-0000900000-ef4a2790d00f39151d5b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 20V, Positive-QTOFsplash10-014i-2005900000-a3c8abf978fcc74e3e282017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 40V, Positive-QTOFsplash10-07vi-4209700000-0530fc30e51b3d5bdd052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 10V, Negative-QTOFsplash10-0ue9-0002900000-33ffd4c8b139bf7602262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 20V, Negative-QTOFsplash10-0089-3004900000-c80999c8f40ac84967fb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 40V, Negative-QTOFsplash10-00di-9002000000-142d4259a51c5ae1ddec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 10V, Negative-QTOFsplash10-0udi-0000900000-c21c302202f1722a38412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 20V, Negative-QTOFsplash10-0f89-0002900000-02c5fbb5d4234727e3092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 40V, Negative-QTOFsplash10-053r-0006900000-a47a8bf709256fb8d0622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 10V, Positive-QTOFsplash10-0170-0004900000-f979e385ba5c8d00ebbe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 20V, Positive-QTOFsplash10-014u-1598700000-651a4374af67f53b3a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5beta-cholestane-3alpha,7alpha,12alpha,23,25-pentol 40V, Positive-QTOFsplash10-004i-5920000000-c40e77cb7cf228ba95212021-09-24Wishart 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 Compound5284212
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 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.