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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:03 UTC
HMDB IDHMDB0000520
Secondary Accession Numbers
  • HMDB00520
Metabolite Identification
Common Name5a-Cholestane-3a,7a,12a,25-tetrol
DescriptionPE(22:1(13Z)/22:2(13Z,16Z)) is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(22:1(13Z)/22:2(13Z,16Z)), in particular, consists of one 13Z-docosenoyl chain to the C-1 atom, and one 13Z,16Z-docosadienoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
Data?1582752136
SynonymsNot Available
Chemical FormulaC27H48O4
Average Molecular Weight436.6676
Monoisotopic Molecular Weight436.355260024
IUPAC Name(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol
Traditional Name(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol
CAS Registry Number60257-29-6
SMILES
[H][C@@]12CCC([C@H](C)CCCC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C
InChI Identifier
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17-,18-,19?,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChI KeyNTIXPPFPXLYJCT-SUGKMTRFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

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 Solubility0.021 g/LALOGPS
logP3.64ALOGPS
logP3.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.71 m³·mol⁻¹ChemAxon
Polarizability53.42 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
DarkChem[M+H]+202.36531661259
DarkChem[M-H]-198.28231661259
AllCCS[M+H]+211.17932859911
AllCCS[M-H]-206.81232859911
DeepCCS[M-2H]-242.86130932474
DeepCCS[M+Na]+216.63530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5a-Cholestane-3a,7a,12a,25-tetrol[H][C@@]12CCC([C@H](C)CCCC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C3028.3Standard polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol[H][C@@]12CCC([C@H](C)CCCC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C3460.7Standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol[H][C@@]12CCC([C@H](C)CCCC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C3747.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5a-Cholestane-3a,7a,12a,25-tetrol,1TMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O3590.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TMS,isomer #2C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O3451.1Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TMS,isomer #3C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C3422.9Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TMS,isomer #4C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O3508.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O3569.1Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TMS,isomer #2C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O3611.6Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TMS,isomer #3C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C3532.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TMS,isomer #4C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O3397.0Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TMS,isomer #5C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C3354.8Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TMS,isomer #6C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C3383.0Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O3553.7Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TMS,isomer #2C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C3495.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TMS,isomer #3C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C3515.0Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TMS,isomer #4C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C3331.3Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,4TMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C3488.2Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TBDMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O3835.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TBDMS,isomer #2C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O3689.6Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TBDMS,isomer #3C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3653.2Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,1TBDMS,isomer #4C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O3732.2Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TBDMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O4044.1Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TBDMS,isomer #2C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O4085.4Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TBDMS,isomer #3C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[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
5a-Cholestane-3a,7a,12a,25-tetrol,2TBDMS,isomer #4C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O3865.4Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TBDMS,isomer #5C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C3804.9Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,2TBDMS,isomer #6C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[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)C3828.4Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TBDMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O4246.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TBDMS,isomer #2C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4147.8Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TBDMS,isomer #3C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[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)C4168.5Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,3TBDMS,isomer #4C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[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)C3987.6Semi standard non polar33892256
5a-Cholestane-3a,7a,12a,25-tetrol,4TBDMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[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)C4338.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05tf-1359600000-1747b22b3f90d3c35e0b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (3 TMS) - 70eV, Positivesplash10-000i-2213149000-43e90641c74a19f1342c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 10V, Positive-QTOFsplash10-0uxr-0000900000-ce7599af15d682b569c42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 20V, Positive-QTOFsplash10-0udi-1005900000-372cbf89a7b70f683e602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 40V, Positive-QTOFsplash10-0f7a-2209200000-de49d287713beec950402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 10V, Negative-QTOFsplash10-00kr-0001900000-f8627b8fe61026d323ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 20V, Negative-QTOFsplash10-014r-0002900000-e0dbc20b7cbe891c1ef92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 40V, Negative-QTOFsplash10-0uy0-2017900000-ec2da6f1ebd80a8be4862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 10V, Positive-QTOFsplash10-0uxr-0000900000-81dc7683e8b855b092682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 20V, Positive-QTOFsplash10-0uy3-9341800000-1711382d69cde541d9c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 40V, Positive-QTOFsplash10-06dl-9541000000-a677d774d756984bcfbe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 10V, Negative-QTOFsplash10-000i-0000900000-0c413525e4be8a74c95d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 20V, Negative-QTOFsplash10-000i-0000900000-b784a40deea18fdfbec82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,25-tetrol 40V, Negative-QTOFsplash10-0019-0002900000-adc87c711789da9837e32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothInflammatory bowel disease details
Associated Disorders and Diseases
Disease References
Inflammatory bowel disease
  1. Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB026726
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 ReferenceWang, Ming Yao; Elliott, William H. Bile acids. LXXVII. Large-scale preparation of 5a-anhydrocyprinol from carp bile. Preparative Biochemistry (1985), 15(4), 191-209.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shimazu K, Kuwabara M, Yoshii M, Kihira K, Takeuchi H, Nakano I, Ozawa S, Onuki M, Hatta Y, Hoshita T: Bile alcohol profiles in bile, urine, and feces of a patient with cerebrotendinous xanthomatosis. J Biochem. 1986 Feb;99(2):477-83. [PubMed:3700361 ]
  2. Batta AK, Salen G, Shefer S, Tint GS, Batta M: Increased plasma bile alcohol glucuronides in patients with cerebrotendinous xanthomatosis: effect of chenodeoxycholic acid. J Lipid Res. 1987 Aug;28(8):1006-12. [PubMed:3668385 ]