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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:40:02 UTC
HMDB IDHMDB0000314
Secondary Accession Numbers
  • HMDB00314
Metabolite Identification
Common Name3b-Allotetrahydrocortisol
Description3b-Allotetrahydrocortisol is one of the tetrahydrometabolites of cortisol. The 11-beta-hydroxysteroid dehydrogenase (11beta-HSD) is responsible for the interconversion of both the hormonally inactive cortisone and the active cortisol, which has implications in the pathogenesis of numerous diseases, as reflected in the ratio of tetrahydrometabolites of cortisol. (PMID: 16310418 ). The daily excretion of allotetrahydrocortisol is above normal in hyperthyroid patients; In contrast, in hyperthyroidism the excretion is diminished below normal levels to approximately half that of normal subjects. (PMID 13906284 ). A decreased activity of the enzyme 11beta-HSD produces a pattern of urinary steroid metabolites with an abnormal elevation of tetrahydrocortisol and allo-tetrahydrocortisol compared to tetrahydrocortisone; this pattern of steroid excretion is essential for the diagnosis of the syndrome of apparent mineralocorticoid excess type 1. (PMID: 8834992 ).
Structure
Data?1582752123
Synonyms
ValueSource
3b,5a-TetrahydrocortisolHMDB
Allo-3-beta-tetrahydrocortisolHMDB
Reichstein'S substance VHMDB
Chemical FormulaC21H34O5
Average Molecular Weight366.4917
Monoisotopic Molecular Weight366.240624198
IUPAC Name2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one
Traditional Namereichstein substance V
CAS Registry Number651-43-4
SMILES
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C
InChI Identifier
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
InChI KeyAODPIQQILQLWGS-VSJLKEFSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • 20-oxosteroid
  • Pregnane-skeleton
  • 3-hydroxysteroid
  • Oxosteroid
  • 11-beta-hydroxysteroid
  • 11-hydroxysteroid
  • 3-beta-hydroxysteroid
  • 17-hydroxysteroid
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Ketone
  • Secondary alcohol
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point215 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP10(1.38) g/LALOGPS
logP10(1.11) g/LChemAxon
logS10(-2.9) g/LALOGPS
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.6 m³·mol⁻¹ChemAxon
Polarizability41.04 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+187.58431661259
DarkChem[M-H]-184.131661259
AllCCS[M+H]+191.11132859911
AllCCS[M-H]-193.26532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3b-Allotetrahydrocortisol[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C2744.5Standard polar33892256
3b-Allotetrahydrocortisol[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C3136.9Standard non polar33892256
3b-Allotetrahydrocortisol[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C3281.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3b-Allotetrahydrocortisol,1TMS,isomer #1C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO3241.4Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TMS,isomer #2C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C3187.9Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TMS,isomer #3C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO3127.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TMS,isomer #4C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO3205.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TMS,isomer #5C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C3152.1Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO3208.7Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #10C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C3111.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #2C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO3115.0Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #3C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3252.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #4C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3170.0Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #5C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C3182.9Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #6C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C3088.8Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #7C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3151.4Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #8C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO3062.5Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TMS,isomer #9C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C3050.3Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO3099.3Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #10C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C3021.8Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3217.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #3C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3125.0Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #4C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3138.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #5C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3074.1Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #6C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3187.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #7C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C3070.1Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #8C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3108.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TMS,isomer #9C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3054.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3136.3Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TMS,isomer #2C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3068.9Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TMS,isomer #3C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3154.4Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TMS,isomer #4C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3111.0Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TMS,isomer #5C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3040.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,5TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3092.9Semi standard non polar33892256
3b-Allotetrahydrocortisol,5TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3097.9Standard non polar33892256
3b-Allotetrahydrocortisol,5TMS,isomer #1C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3333.8Standard polar33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3496.9Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3472.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CO)[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]123380.9Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO)C13451.3Semi standard non polar33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3388.7Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3755.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3575.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C13690.1Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]123591.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3644.0Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3684.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3590.8Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3622.3Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO)C13524.5Semi standard non polar33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3499.5Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3952.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3675.8Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3832.4Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3880.0Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@H]3CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C13752.5Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3830.5Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3753.3Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3733.7Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C3805.4Semi standard non polar33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3721.8Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3978.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C4074.6Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3968.4Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3934.2Semi standard non polar33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3875.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-3539000000-d7581fc3650c2eb0185b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (4 TMS) - 70eV, Positivesplash10-000l-1200139000-f34c6af9d49af972f03b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Positive-QTOFsplash10-0002-0019000000-219c2e57df6b2e844bcc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Positive-QTOFsplash10-001j-0159000000-7edf640b3de80bffb6ca2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Positive-QTOFsplash10-01p9-0491000000-e99b45997dbf5cb228852015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Negative-QTOFsplash10-014i-0009000000-ee75530daadc541f63632015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Negative-QTOFsplash10-0ap1-2039000000-f1d87f34ec8f678f57fc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Negative-QTOFsplash10-0a4i-9086000000-3ee52cebda012a37fd0f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Negative-QTOFsplash10-014i-0009000000-8339b94cd560c336a8d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Negative-QTOFsplash10-014i-2009000000-76e08d0eac5051f615bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Negative-QTOFsplash10-100c-0039000000-af1a66b3967a8f31e2d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Positive-QTOFsplash10-015a-0009000000-249d6f44172a375b08be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Positive-QTOFsplash10-014i-1902000000-95c98bcfe0691617e5b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Positive-QTOFsplash10-00kb-8980000000-ea48ab8fad3384d8e0c62021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB021941
KNApSAcK IDNot Available
Chemspider ID13628056
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5303
PubChem Compound12444612
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceFukushima, David K.; Daum, Sol. Synthesis of Reichstein's substance C and related compounds. Journal of Organic Chemistry (1961), 26 520-3.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. HELLMAN L, BRADLOW HL, ZUMOFF B, GALLAGHER TF: The influence of thyroid hormone on hydrocortisone production and metabolism. J Clin Endocrinol Metab. 1961 Oct;21:1231-47. [PubMed:13906284 ]
  2. Raffaelli A, Saba A, Vignali E, Marcocci C, Salvadori P: Direct determination of the ratio of tetrahydrocortisol+allo-tetrahydrocortisol to tetrahydrocortisone in urine by LC-MS-MS. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Jan 18;830(2):278-85. Epub 2005 Nov 23. [PubMed:16310418 ]
  3. Muller-Berghaus J, Homoki J, Michalk DV, Querfeld U: Diagnosis and treatment of a child with the syndrome of apparent mineralocorticoid excess type 1. Acta Paediatr. 1996 Jan;85(1):111-3. [PubMed:8834992 ]