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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:02 UTC
HMDB IDHMDB0000449
Secondary Accession Numbers
  • HMDB00449
Metabolite Identification
Common Name5a-Tetrahydrocorticosterone
Description5a-Tetrahydrocorticosterone, also known as allothb, 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. Thus, 5a-tetrahydrocorticosterone is considered to be a steroid. Based on a literature review a small amount of articles have been published on 5a-Tetrahydrocorticosterone.
Structure
Data?1582752132
Synonyms
ValueSource
3a,11b,21-Trihydroxy-5a-pregnan-20-oneHMDB
3a,5a-TetrahydrocorticosteroneHMDB
5a-Pregnane-3a,11b,21-triol-20-oneHMDB
AllotetrahydrocorticosteroneHMDB
5Α-tetrahydrocorticosteroneHMDB
TetrahydrocorticosteroneHMDB
Tetrahydrocorticosterone, (3alpha,5beta,11alpha)-isomerHMDB
Tetrahydrocorticosterone, (3beta,5alpha,11beta)-isomerHMDB
Tetrahydrocorticosterone, (3beta,5beta)-isomerHMDB
Tetrahydrocorticosterone, (5alpha)-isomerHMDB
3 beta,11 beta,21-Trihydroxy-5 alpha-pregnan-20-oneHMDB
AlloTHBHMDB
Allopregnane-3 beta,11 beta,21-triol-20-oneHMDB
Tetrahydrocorticosterone, (3alpha,5alpha)-isomerHMDB
5a-TetrahydrocorticosteroneGenerator
Chemical FormulaC21H34O4
Average Molecular Weight350.4923
Monoisotopic Molecular Weight350.245709576
IUPAC Name1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one
Traditional Nameallotetrahydrocorticosterone
CAS Registry Number600-63-5
SMILES
[H][C@@]12CC[C@H](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/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1
InChI KeyRHQQHZQUAMFINJ-NZTKVECHSA-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-alpha-hydroxysteroid
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
  • C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030142 )
Ontology
Physiological effect
Disposition
Biological locationRoute of exposureSource
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 Solubility0.12 g/LALOGPS
logP2.07ALOGPS
logP1.86ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-0.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96.2 m³·mol⁻¹ChemAxon
Polarizability40.16 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]+182.90831661259
DarkChem[M-H]-179.35431661259
AllCCS[M+H]+188.64632859911
AllCCS[M-H]-190.57532859911
DeepCCS[M-2H]-219.14830932474
DeepCCS[M+Na]+193.33630932474
AllCCS[M+H]+188.632859911
AllCCS[M+H-H2O]+186.132859911
AllCCS[M+NH4]+191.032859911
AllCCS[M+Na]+191.732859911
AllCCS[M-H]-190.632859911
AllCCS[M+Na-2H]-191.232859911
AllCCS[M+HCOO]-192.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5a-Tetrahydrocorticosterone[H][C@@]12CC[C@H](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@]12C2505.9Standard polar33892256
5a-Tetrahydrocorticosterone[H][C@@]12CC[C@H](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@]12C3055.4Standard non polar33892256
5a-Tetrahydrocorticosterone[H][C@@]12CC[C@H](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@]12C3228.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5a-Tetrahydrocorticosterone,1TMS,isomer #1C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C3123.7Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO3062.5Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #3C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO3126.9Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3094.7Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C3070.6Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C3021.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #2C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C3103.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #3C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3119.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C3101.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO3004.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3018.2Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C2983.2Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #8C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3106.9Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #9C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C3045.2Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C3001.9Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3017.5Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C3034.4Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3103.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C3098.0Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C3000.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C2965.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3014.0Semi standard non polar33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3183.9Standard non polar33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3346.4Standard polar33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C3057.7Semi standard non polar33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C3083.5Standard non polar33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C3401.1Standard polar33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C3416.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]123315.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]32)C13378.7Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C3382.5Semi standard non polar33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C3319.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12C3620.9Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12C3520.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C3652.6Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C3565.2Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123460.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12C3501.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12C3423.5Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12C3620.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12C3524.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12C3686.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C3847.6Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C3771.0Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C3690.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C3678.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12C3663.3Semi standard non polar33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12C3618.6Semi standard non polar33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C3851.8Semi standard non polar33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C3984.0Standard non polar33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C3664.3Standard polar33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C3882.1Semi standard non polar33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C3858.9Standard non polar33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C3680.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (Non-derivatized) - 70eV, Positivesplash10-029l-1869000000-147d3437cb49ea8367e52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (3 TMS) - 70eV, Positivesplash10-0udi-1320980000-89fa02a6f1e4d7e7ad2c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Positive-QTOFsplash10-0fsi-0019000000-2ce8a1d8a808330e18b42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Positive-QTOFsplash10-0159-0139000000-a4cda6b8bcdea2831bcf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Positive-QTOFsplash10-0fmi-3193000000-db014e7d4698b3a36e452016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Negative-QTOFsplash10-0002-0009000000-3e16a41839d8563e16212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Negative-QTOFsplash10-00ls-1029000000-7c2a3540a4b04ae755042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Negative-QTOFsplash10-0adl-4094000000-a890b4c7a924b18538f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Negative-QTOFsplash10-0002-0009000000-ce9bde525139d21c8d922021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Negative-QTOFsplash10-00kb-0009000000-3c63ef8c1c108dd51eec2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Negative-QTOFsplash10-0hg2-1049000000-d6e8731409c9d65027632021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Positive-QTOFsplash10-0ue9-0009000000-0aa7b6bcf5326ebfd06d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Positive-QTOFsplash10-0g59-1946000000-70f8a3a83793bdccde862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Positive-QTOFsplash10-014l-9360000000-b75838c55547682818482021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
UrineDetected and Quantified0.19 +/- 0.13 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.092 +/- 0.017 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.028 +/- 0.018 umol/mmol creatinineAdult (>18 years old)BothThyroid cancer details
Associated Disorders and Diseases
Disease References
Thyroid cancer
  1. Kim KM, Jung BH, Lho DS, Chung WY, Paeng KJ, Chung BC: Alteration of urinary profiles of endogenous steroids and polyunsaturated fatty acids in thyroid cancer. Cancer Lett. 2003 Dec 30;202(2):173-9. [PubMed:14643447 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022053
KNApSAcK IDNot Available
Chemspider ID91970
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5438
PubChem Compound101790
PDB IDNot Available
ChEBI ID89328
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceHarnik, M. Syntheses of steroid metabolites. III. Steroids (1963), 2(5), 485-98.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]
  2. Soro A, Ingram MC, Tonolo G, Glorioso N, Fraser R: Mildly raised corticosterone excretion rates in patients with essential hypertension. J Hum Hypertens. 1995 Jun;9(6):391-3. [PubMed:7473516 ]
  3. Friel PN, Alexander T, Wright JV: Suppression of adrenal function by low-dose prednisone: assessment with 24-hour urinary steroid hormone profiles--a review of five cases. Altern Med Rev. 2006 Mar;11(1):40-6. [PubMed:16597193 ]