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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:29 UTC
Update Date2022-03-07 02:49:11 UTC
HMDB IDHMDB0001968
Secondary Accession Numbers
  • HMDB01968
Metabolite Identification
Common Name5b-Cholestane-3a,7a,12a,23-Tetrol
Description6,15-Diketo,13,14-dihydro-PGF1a, also known as 6,15DK,13,14DH-PGF1a, belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 6,15-Diketo,13,14-dihydro-PGF1a is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582752220
Synonyms
ValueSource
6,15-Dioxo-9S,11R-dihydroxy-13E-prostenoic acidChEBI
6,15DK,13,14DH-PGF1aChEBI
6,15-Dioxo-9S,11R-dihydroxy-13E-prostenoateGenerator
6,15-Diketo,13,14-dihydro-PGF1alphaHMDB
6,15-Diketo-13,14-dihydro-PGF1aHMDB
6,15-Diketo,13,14-dihydroprostaglandin F1aHMDB
6,15-Diketo,13,14-dihydroprostaglandin F1αHMDB
(3a,5b,7a,12a)-Cholestane-3,7,12,23-tetrolHMDB
Chemical FormulaC27H48O4
Average Molecular Weight436.6676
Monoisotopic Molecular Weight436.355260024
IUPAC Name(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-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,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol
CAS Registry Number30673-09-7
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)CC(O)CC(C)C
InChI Identifier
InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI KeyVGCSSPQIZFVVCH-UVBCEDGCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentProstaglandins and related compounds
Alternative Parents
Substituents
  • Prostaglandin skeleton
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Keto fatty acid
  • Cyclopentanol
  • Alpha,beta-unsaturated ketone
  • Cyclic alcohol
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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 Solubility0.03 g/LALOGPS
logP3.47ALOGPS
logP3.59ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.54 m³·mol⁻¹ChemAxon
Polarizability53.14 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]+206.27231661259
DarkChem[M-H]-198.39531661259
AllCCS[M+H]+211.7732859911
AllCCS[M-H]-206.54432859911
DeepCCS[M-2H]-242.730932474
DeepCCS[M+Na]+216.80430932474
AllCCS[M+H]+211.832859911
AllCCS[M+H-H2O]+210.032859911
AllCCS[M+NH4]+213.432859911
AllCCS[M+Na]+213.932859911
AllCCS[M-H]-206.532859911
AllCCS[M+Na-2H]-208.832859911
AllCCS[M+HCOO]-211.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5b-Cholestane-3a,7a,12a,23-Tetrol[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)CC(O)CC(C)C3375.6Standard polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol[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)CC(O)CC(C)C3477.6Standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol[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)CC(O)CC(C)C3821.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #1CC(C)CC(O)C[C@@H](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)C3421.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #2CC(C)CC(O)C[C@@H](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]3O3494.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #3CC(C)CC(O)C[C@@H](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]3O3464.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TMS,isomer #4CC(C)CC(C[C@@H](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)O[Si](C)(C)C3459.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #1CC(C)CC(C[C@@H](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)O[Si](C)(C)C3347.6Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #2CC(C)CC(O)C[C@@H](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)C3402.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #3CC(C)CC(O)C[C@@H](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)C3388.1Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #4CC(C)CC(C[C@@H](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)O[Si](C)(C)C3393.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #5CC(C)CC(O)C[C@@H](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]3O3410.6Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TMS,isomer #6CC(C)CC(C[C@@H](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)O[Si](C)(C)C3398.6Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #1CC(C)CC(C[C@@H](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)C)O[Si](C)(C)C3357.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #2CC(C)CC(C[C@@H](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)C)O[Si](C)(C)C3347.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #3CC(C)CC(O)C[C@@H](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)C3397.5Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TMS,isomer #4CC(C)CC(C[C@@H](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)O[Si](C)(C)C3349.3Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,4TMS,isomer #1CC(C)CC(C[C@@H](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)C)O[Si](C)(C)C3369.9Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #1CC(C)CC(O)C[C@@H](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)C3635.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #2CC(C)CC(O)C[C@@H](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]3O3700.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #3CC(C)CC(O)C[C@@H](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]3O3684.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,1TBDMS,isomer #4CC(C)CC(C[C@@H](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)O[Si](C)(C)C(C)(C)C3684.3Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #1CC(C)CC(C[C@@H](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)C)O[Si](C)(C)C(C)(C)C3792.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #2CC(C)CC(O)C[C@@H](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)C3837.0Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #3CC(C)CC(O)C[C@@H](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)C3817.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #4CC(C)CC(C[C@@H](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)O[Si](C)(C)C(C)(C)C3875.2Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #5CC(C)CC(O)C[C@@H](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]3O3845.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,2TBDMS,isomer #6CC(C)CC(C[C@@H](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)O[Si](C)(C)C(C)(C)C3852.8Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #1CC(C)CC(C[C@@H](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)C)O[Si](C)(C)C(C)(C)C4008.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #2CC(C)CC(C[C@@H](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)C)O[Si](C)(C)C(C)(C)C3993.4Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #3CC(C)CC(O)C[C@@H](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]3O[Si](C)(C)C(C)(C)C4029.7Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,3TBDMS,isomer #4CC(C)CC(C[C@@H](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]3O)O[Si](C)(C)C(C)(C)C4029.5Semi standard non polar33892256
5b-Cholestane-3a,7a,12a,23-Tetrol,4TBDMS,isomer #1CC(C)CC(C[C@@H](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]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4199.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ko-2449800000-93820315c41fb7c76c172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol GC-MS (3 TMS) - 70eV, Positivesplash10-000i-2110159000-8b13bca0a8a63a5bcd322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 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,23-Tetrol 10V, Positive-QTOFsplash10-0uxr-0000900000-7950bd2792cc6bad073f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Positive-QTOFsplash10-0uxr-3005900000-a5d03f8ad5d28c8983aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Positive-QTOFsplash10-0a5i-4009100000-817e6322f5b9047ab17d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Negative-QTOFsplash10-00kr-0001900000-60349b29ea462565d7212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Negative-QTOFsplash10-014r-1003900000-dead6b17fc57cf8148a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Negative-QTOFsplash10-0pb9-7009600000-f2635f5c50245cf344472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Positive-QTOFsplash10-000i-0004900000-aa0c91bf9f760064d7002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Positive-QTOFsplash10-000l-8359700000-020c6e520227d67540cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Positive-QTOFsplash10-01ox-8930000000-bbaa5046aa9759972d672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 10V, Negative-QTOFsplash10-000i-0000900000-0c413525e4be8a74c95d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 20V, Negative-QTOFsplash10-000i-0000900000-42df38f6f19517fcfd4d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23-Tetrol 40V, Negative-QTOFsplash10-001i-0001900000-67dddf27bd385e67e9122021-09-25Wishart 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 IDFDB022777
KNApSAcK IDNot Available
Chemspider ID4446160
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283033
PDB IDNot Available
ChEBI ID72595
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. Wolthers BG, Volmer M, van der Molen J, Koopman BJ, de Jager AE, Waterreus RJ: Diagnosis of cerebrotendinous xanthomatosis (CTX) and effect of chenodeoxycholic acid therapy by analysis of urine using capillary gas chromatography. Clin Chim Acta. 1983 Jun 30;131(1-2):53-65. [PubMed:6883710 ]