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Showing metabocard for Cortolone (HMDB0003128)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:35 UTC
Update Date2022-09-22 18:34:17 UTC
HMDB IDHMDB0003128
Secondary Accession Numbers
  • HMDB03128
Metabolite Identification
Common NameCortolone
DescriptionIt is one of the steriod metabolites. It is found in the urine of pregnant (36-40 weeks of gestation) and nonpregnant women and in amniotic fluid from nearly fullterm pregnant women.(PMID: 7419663 ).
Structure
Data?1582752263
MOLSDFPDBSMILESInChI

MOL for HMDB0003128 (Cortolone)

Not Available

3D MOL for HMDB0003128 (Cortolone)

Not Available

3D SDF for HMDB0003128 (Cortolone)

Not Available

3D-SDF for HMDB0003128 (Cortolone)

Not Available

PDB for HMDB0003128 (Cortolone)

Not Available

3D PDB for HMDB0003128 (Cortolone)

Not Available

SMILES for HMDB0003128 (Cortolone)

Not Available

INCHI for HMDB0003128 (Cortolone)

Not Available
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H34O5
Average Molecular Weight366.4917
Monoisotopic Molecular Weight366.240624198
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number516-42-7
SMILESNot Available
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/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
InChI KeyJXCOSKURGJMQSG-AZQJGLEESA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.16 minutes32390414
Predicted by Siyang on May 30, 202211.1754 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid140.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2138.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid179.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid161.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid432.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid459.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)176.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid809.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid375.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1284.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate345.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA223.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water128.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cortolone[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C2571.0Standard polar33892256
Cortolone[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C3206.9Standard non polar33892256
Cortolone[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C3429.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cortolone,1TMS,isomer #1C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3291.1Semi standard non polar33892256
Cortolone,1TMS,isomer #2C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3263.8Semi standard non polar33892256
Cortolone,1TMS,isomer #3C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3266.0Semi standard non polar33892256
Cortolone,1TMS,isomer #4C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3273.1Semi standard non polar33892256
Cortolone,1TMS,isomer #5C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3085.9Semi standard non polar33892256
Cortolone,1TMS,isomer #6C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3148.2Semi standard non polar33892256
Cortolone,2TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3249.9Semi standard non polar33892256
Cortolone,2TMS,isomer #10C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3238.7Semi standard non polar33892256
Cortolone,2TMS,isomer #11C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3063.6Semi standard non polar33892256
Cortolone,2TMS,isomer #12C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3086.9Semi standard non polar33892256
Cortolone,2TMS,isomer #13C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3057.7Semi standard non polar33892256
Cortolone,2TMS,isomer #14C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO3097.6Semi standard non polar33892256
Cortolone,2TMS,isomer #2C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3294.5Semi standard non polar33892256
Cortolone,2TMS,isomer #3C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3307.6Semi standard non polar33892256
Cortolone,2TMS,isomer #4C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3078.0Semi standard non polar33892256
Cortolone,2TMS,isomer #5C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3125.6Semi standard non polar33892256
Cortolone,2TMS,isomer #6C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3245.9Semi standard non polar33892256
Cortolone,2TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3251.8Semi standard non polar33892256
Cortolone,2TMS,isomer #8C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3072.2Semi standard non polar33892256
Cortolone,2TMS,isomer #9C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3102.6Semi standard non polar33892256
Cortolone,3TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3281.7Semi standard non polar33892256
Cortolone,3TMS,isomer #10C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3231.4Semi standard non polar33892256
Cortolone,3TMS,isomer #11C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3082.0Semi standard non polar33892256
Cortolone,3TMS,isomer #12C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C3067.5Semi standard non polar33892256
Cortolone,3TMS,isomer #13C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3065.1Semi standard non polar33892256
Cortolone,3TMS,isomer #14C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3074.9Semi standard non polar33892256
Cortolone,3TMS,isomer #15C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3044.5Semi standard non polar33892256
Cortolone,3TMS,isomer #16C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C3048.0Semi standard non polar33892256
Cortolone,3TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3276.8Semi standard non polar33892256
Cortolone,3TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3077.7Semi standard non polar33892256
Cortolone,3TMS,isomer #4C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO3073.4Semi standard non polar33892256
Cortolone,3TMS,isomer #5C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3310.3Semi standard non polar33892256
Cortolone,3TMS,isomer #6C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3101.2Semi standard non polar33892256
Cortolone,3TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3128.1Semi standard non polar33892256
Cortolone,3TMS,isomer #8C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3101.3Semi standard non polar33892256
Cortolone,3TMS,isomer #9C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3113.0Semi standard non polar33892256
Cortolone,4TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3290.7Semi standard non polar33892256
Cortolone,4TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3125.4Semi standard non polar33892256
Cortolone,4TMS,isomer #3C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C3120.1Semi standard non polar33892256
Cortolone,4TMS,isomer #4C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3108.3Semi standard non polar33892256
Cortolone,4TMS,isomer #5C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C3098.6Semi standard non polar33892256
Cortolone,4TMS,isomer #6C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3095.4Semi standard non polar33892256
Cortolone,4TMS,isomer #7C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3141.1Semi standard non polar33892256
Cortolone,4TMS,isomer #8C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3069.5Semi standard non polar33892256
Cortolone,4TMS,isomer #9C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3063.9Semi standard non polar33892256
Cortolone,5TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3100.5Semi standard non polar33892256
Cortolone,5TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3229.1Standard non polar33892256
Cortolone,5TMS,isomer #1C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3314.9Standard polar33892256
Cortolone,5TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3116.2Semi standard non polar33892256
Cortolone,5TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3154.6Standard non polar33892256
Cortolone,5TMS,isomer #2C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C3359.0Standard polar33892256
Cortolone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@]1([C@@H](O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3542.4Semi standard non polar33892256
Cortolone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3517.6Semi standard non polar33892256
Cortolone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3532.5Semi standard non polar33892256
Cortolone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O)[C@@H](O)CO)[C@@H]3CC[C@@H]2C13506.6Semi standard non polar33892256
Cortolone,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O)([C@@H](O)CO)[C@@]2(C)C13350.3Semi standard non polar33892256
Cortolone,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123381.8Semi standard non polar33892256
Cortolone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](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]3C(=O)C[C@@]21C3764.3Semi standard non polar33892256
Cortolone,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C3715.6Semi standard non polar33892256
Cortolone,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3512.7Semi standard non polar33892256
Cortolone,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3547.5Semi standard non polar33892256
Cortolone,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O)([C@@H](O)CO)[C@@]2(C)C13513.8Semi standard non polar33892256
Cortolone,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123525.8Semi standard non polar33892256
Cortolone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C3787.6Semi standard non polar33892256
Cortolone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]3CC[C@@H]2C13710.1Semi standard non polar33892256
Cortolone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@@H](O)CO)[C@@]2(C)C13526.3Semi standard non polar33892256
Cortolone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123563.5Semi standard non polar33892256
Cortolone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C3757.2Semi standard non polar33892256
Cortolone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H](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]3C(=O)C[C@@]21C3705.2Semi standard non polar33892256
Cortolone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13524.0Semi standard non polar33892256
Cortolone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123544.3Semi standard non polar33892256
Cortolone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C4019.0Semi standard non polar33892256
Cortolone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C3929.2Semi standard non polar33892256
Cortolone,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC[C@H](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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3719.0Semi standard non polar33892256
Cortolone,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC[C@H](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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3742.2Semi standard non polar33892256
Cortolone,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13731.9Semi standard non polar33892256
Cortolone,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123700.7Semi standard non polar33892256
Cortolone,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC[C@H](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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3714.6Semi standard non polar33892256
Cortolone,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC[C@H](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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3714.8Semi standard non polar33892256
Cortolone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](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]3C(=O)C[C@@]21C3964.7Semi standard non polar33892256
Cortolone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13736.8Semi standard non polar33892256
Cortolone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]123786.1Semi standard non polar33892256
Cortolone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C3976.6Semi standard non polar33892256
Cortolone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3733.1Semi standard non polar33892256
Cortolone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H](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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3768.0Semi standard non polar33892256
Cortolone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@@H](O)CO)[C@@]2(C)C13720.1Semi standard non polar33892256
Cortolone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123718.5Semi standard non polar33892256
Cortolone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](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]3C(=O)C[C@@]21C4202.8Semi standard non polar33892256
Cortolone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3940.3Semi standard non polar33892256
Cortolone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3997.2Semi standard non polar33892256
Cortolone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C13941.2Semi standard non polar33892256
Cortolone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]123935.0Semi standard non polar33892256
Cortolone,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3940.1Semi standard non polar33892256
Cortolone,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H](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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3939.2Semi standard non polar33892256
Cortolone,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H](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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3924.4Semi standard non polar33892256
Cortolone,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@H](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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3916.8Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.19 +/- 0.025 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.13 (0.12-0.16) umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.13 (0.06-0.16) umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.0002 +/- 0.0001 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected and Quantified0.17 +/- 0.02 umol/mmol creatinineAdult (>18 years old)Female
Eating disorder		 details
UrineDetected and Quantified0.53 +/- 0.079 umol/mmol creatinineAdult (>18 years old)Female
Eating disorder		 details
UrineDetected and Quantified0.0003 +/- 0.00032 umol/mmol creatinineAdult (>18 years old)FemaleStress urinary incontinence details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
External LinksNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. McEwen CN, McKay RG, Larsen BS: Analysis of solids, liquids, and biological tissues using solids probe introduction at atmospheric pressure on commercial LC/MS instruments. Anal Chem. 2005 Dec 1;77(23):7826-31. [PubMed:16316194 ]
  2. Kraan GP, Derks HJ, Drayer NM: Quantification of polar glucocorticosteroids in the urine of pregnant and nonpregnant women: a comparison with 6 alpha-hydroxylated metabolites of cortisol in neonatal urine and amniotic fluid. J Clin Endocrinol Metab. 1980 Oct;51(4):754-8. [PubMed:7419663 ]