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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:40 UTC
Update Date2022-03-07 02:49:13 UTC
HMDB IDHMDB0002180
Secondary Accession Numbers
  • HMDB02180
Metabolite Identification
Common Name5b-Cholestane-3a,7a,12a,25,26-pentol
Description5b-Cholestane-3a,7a,12a,25,26-pentol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. Large amounts of bile alcohols have been found to be excreted into the bile and urine in patients with cerebrotendinous xanthomatosis (CTX), a rare inherited lipid storage disease. (PMID: 11718684 ).
Structure
Data?1582752234
Synonyms
ValueSource
3alpha,7alpha,12alpha,25,27-Pentahydroxy-5beta-cholestaneHMDB
5beta-Cholestane-3alpha,7alpha,12alpha,25,26-pentolHMDB
5β-cholestane-3α,7α,12α,25,26-pentolHMDB
5 beta-BufolMeSH, HMDB
Cholestane-3,7,12,25,26-pentolMeSH, HMDB
Chemical FormulaC27H48O5
Average Molecular Weight452.667
Monoisotopic Molecular Weight452.350174646
IUPAC Name(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol
Traditional Name(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol
CAS Registry Number6127-75-9
SMILES
[H][C@@]1(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)[C@H](C)CCCC(C)(O)CO
InChI Identifier
InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
InChI KeyXZDHXPDYLPEFQI-FIMPYCPFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
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
Water Solubility0.037 g/LALOGPS
logP2.57ALOGPS
logP2.46ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.04ChemAxon
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.25 m³·mol⁻¹ChemAxon
Polarizability54.12 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
DarkChem[M+H]+209.48131661259
DarkChem[M-H]-202.75931661259
DeepCCS[M-2H]-246.13430932474
DeepCCS[M+Na]+220.15230932474
AllCCS[M+H]+213.632859911
AllCCS[M+H-H2O]+211.932859911
AllCCS[M+NH4]+215.132859911
AllCCS[M+Na]+215.532859911
AllCCS[M-H]-208.432859911
AllCCS[M+Na-2H]-210.832859911
AllCCS[M+HCOO]-213.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5b-Cholestane-3a,7a,12a,25,26-pentol[H][C@@]1(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)[C@H](C)CCCC(C)(O)CO3113.4Standard polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol[H][C@@]1(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)[C@H](C)CCCC(C)(O)CO3700.0Standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol[H][C@@]1(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)[C@H](C)CCCC(C)(O)CO3948.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #1C[C@H](CCCC(C)(O)CO)[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)C3614.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #2C[C@H](CCCC(C)(O)CO)[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]3O3715.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #3C[C@H](CCCC(C)(O)CO)[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]3O3679.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #4C[C@H](CCCC(C)(CO)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]3O3760.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #5C[C@H](CCCC(C)(O)CO[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]3O3708.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #1C[C@H](CCCC(C)(CO)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)C3641.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #10C[C@H](CCCC(C)(CO[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]3O3742.3Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #2C[C@H](CCCC(C)(O)CO[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)C3583.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #3C[C@H](CCCC(C)(O)CO)[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)C3549.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #4C[C@H](CCCC(C)(O)CO)[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)C3550.5Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #5C[C@H](CCCC(C)(CO)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]3O3742.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #6C[C@H](CCCC(C)(O)CO[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]3O3672.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #7C[C@H](CCCC(C)(O)CO)[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]3O3589.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #8C[C@H](CCCC(C)(CO)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]3O3705.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #9C[C@H](CCCC(C)(O)CO[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]3O3644.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #1C[C@H](CCCC(C)(CO[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)C3621.9Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #10C[C@H](CCCC(C)(CO[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]3O3689.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #2C[C@H](CCCC(C)(CO)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)C3620.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #3C[C@H](CCCC(C)(CO)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)C3609.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #4C[C@H](CCCC(C)(O)CO[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)C3556.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #5C[C@H](CCCC(C)(O)CO[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)C3540.5Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #6C[C@H](CCCC(C)(O)CO)[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)C3503.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #7C[C@H](CCCC(C)(CO[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]3O3695.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #8C[C@H](CCCC(C)(CO)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]3O3645.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #9C[C@H](CCCC(C)(O)CO[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]3O3562.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #1C[C@H](CCCC(C)(CO[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)C3622.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #2C[C@H](CCCC(C)(CO[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)C3599.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #3C[C@H](CCCC(C)(CO)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)C3596.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #4C[C@H](CCCC(C)(O)CO[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)C3529.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #5C[C@H](CCCC(C)(CO[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]3O3632.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,5TMS,isomer #1C[C@H](CCCC(C)(CO[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)C3607.9Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #1C[C@H](CCCC(C)(O)CO)[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)C3821.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #2C[C@H](CCCC(C)(O)CO)[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]3O3918.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #3C[C@H](CCCC(C)(O)CO)[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]3O3887.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #4C[C@H](CCCC(C)(CO)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]3O3991.3Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #5C[C@H](CCCC(C)(O)CO[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]3O3937.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #1C[C@H](CCCC(C)(CO)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)C4081.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #10C[C@H](CCCC(C)(CO[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]3O4222.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #2C[C@H](CCCC(C)(O)CO[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)C4030.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #3C[C@H](CCCC(C)(O)CO)[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)C3978.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #4C[C@H](CCCC(C)(O)CO)[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)C3973.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #5C[C@H](CCCC(C)(CO)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]3O4197.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #6C[C@H](CCCC(C)(O)CO[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]3O4139.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #7C[C@H](CCCC(C)(O)CO)[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]3O4012.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #8C[C@H](CCCC(C)(CO)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]3O4155.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #9C[C@H](CCCC(C)(O)CO[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]3O4100.9Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #1C[C@H](CCCC(C)(CO[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)C4282.9Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #10C[C@H](CCCC(C)(CO[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]3O4373.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #2C[C@H](CCCC(C)(CO)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)C4257.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #3C[C@H](CCCC(C)(CO)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)C4251.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #4C[C@H](CCCC(C)(O)CO[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)C4220.5Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #5C[C@H](CCCC(C)(O)CO[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)C4207.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #6C[C@H](CCCC(C)(O)CO)[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)C4147.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #7C[C@H](CCCC(C)(CO[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]3O4394.6Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #8C[C@H](CCCC(C)(CO)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]3O4309.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #9C[C@H](CCCC(C)(O)CO[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]3O4262.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-0122900000-cacd8ec3923d61daccd42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol GC-MS (3 TMS) - 70eV, Positivesplash10-0udi-3420259000-648d14b08f09e307e0e02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-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 - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Positive-QTOFsplash10-014r-0000900000-8618d658ca789669b1ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Positive-QTOFsplash10-014i-0004900000-22410fc2bc2298d160a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Positive-QTOFsplash10-0pvj-4107900000-b983cbc5bfc704cf4d162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Negative-QTOFsplash10-0ue9-0000900000-ffed7e90dd7b87a577382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Negative-QTOFsplash10-0udi-0000900000-170ee60a10c2959c3acc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Negative-QTOFsplash10-0a4i-6002900000-d1a8dea5f11077f0d1322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Negative-QTOFsplash10-0udi-0000900000-6340596647e37aa517562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Negative-QTOFsplash10-0udi-0000900000-7e6e08a441b5c9d178412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Negative-QTOFsplash10-0f6t-0002900000-d7d9e83916ffd4df656e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Positive-QTOFsplash10-0uy0-0001900000-bb9301699f9d330b14b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Positive-QTOFsplash10-0aor-5244900000-a7ded1cf36b52b6791582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Positive-QTOFsplash10-05r0-9862000000-c4b79935a8b6e0ea44a92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB024382
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 References
  1. Nakagawa M, Une M, Takenaka S, Tazawa Y, Nozaki S, Imanaka T, Kuramoto T: Urinary bile alcohol profiles in healthy and cholestatic children. Clin Chim Acta. 2001 Dec;314(1-2):101-6. [PubMed:11718684 ]