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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:35 UTC

Update Date

2022-09-22 18:34:17 UTC

HMDB ID

HMDB0003128

Secondary Accession Numbers

HMDB03128

Metabolite Identification

Common Name

Cortolone

Description

It 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

MOL SDF PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₅

Average Molecular Weight

366.4917

Monoisotopic Molecular Weight

366.240624198

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

516-42-7

SMILES

Not 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 Key

JXCOSKURGJMQSG-AZQJGLEESA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 15560936)
Feces (PMID: 29808030)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0003128)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003128)

Source

Endogenous

Endogenous (HMDB: HMDB0003128)

Animal

Animal (HMDB: HMDB0003128)

Exogenous

Food

Food (HMDB: HMDB0003128)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0003128)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003128)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003128)

Lipid metabolism pathway (HMDB: HMDB0003128)

Cellular process

Cell signaling (HMDB: HMDB0003128)

Biochemical process

Lipid transport (HMDB: HMDB0003128)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0003128)

Molecular messenger

Hormone (HMDB: HMDB0003128)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003128)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Predicted Molecular Properties

Not Available

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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@]12C	2571.0	Standard polar	33892256
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@]12C	3206.9	Standard non polar	33892256
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@]12C	3429.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortolone,1TMS,isomer #1	C[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	3291.1	Semi standard non polar	33892256
Cortolone,1TMS,isomer #2	C[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)C	3263.8	Semi standard non polar	33892256
Cortolone,1TMS,isomer #3	C[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)C	3266.0	Semi standard non polar	33892256
Cortolone,1TMS,isomer #4	C[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	3273.1	Semi standard non polar	33892256
Cortolone,1TMS,isomer #5	C[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	3085.9	Semi standard non polar	33892256
Cortolone,1TMS,isomer #6	C[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	3148.2	Semi standard non polar	33892256
Cortolone,2TMS,isomer #1	C[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	3249.9	Semi standard non polar	33892256
Cortolone,2TMS,isomer #10	C[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)C	3238.7	Semi standard non polar	33892256
Cortolone,2TMS,isomer #11	C[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)C	3063.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #12	C[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)C	3086.9	Semi standard non polar	33892256
Cortolone,2TMS,isomer #13	C[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	3057.7	Semi standard non polar	33892256
Cortolone,2TMS,isomer #14	C[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	3097.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #2	C[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)C	3294.5	Semi standard non polar	33892256
Cortolone,2TMS,isomer #3	C[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)C	3307.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #4	C[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	3078.0	Semi standard non polar	33892256
Cortolone,2TMS,isomer #5	C[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	3125.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #6	C[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)C	3245.9	Semi standard non polar	33892256
Cortolone,2TMS,isomer #7	C[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)C	3251.8	Semi standard non polar	33892256
Cortolone,2TMS,isomer #8	C[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)C	3072.2	Semi standard non polar	33892256
Cortolone,2TMS,isomer #9	C[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)C	3102.6	Semi standard non polar	33892256
Cortolone,3TMS,isomer #1	C[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)C	3281.7	Semi standard non polar	33892256
Cortolone,3TMS,isomer #10	C[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)C	3231.4	Semi standard non polar	33892256
Cortolone,3TMS,isomer #11	C[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)C	3082.0	Semi standard non polar	33892256
Cortolone,3TMS,isomer #12	C[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)C	3067.5	Semi standard non polar	33892256
Cortolone,3TMS,isomer #13	C[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)C	3065.1	Semi standard non polar	33892256
Cortolone,3TMS,isomer #14	C[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)C	3074.9	Semi standard non polar	33892256
Cortolone,3TMS,isomer #15	C[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)C	3044.5	Semi standard non polar	33892256
Cortolone,3TMS,isomer #16	C[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)C	3048.0	Semi standard non polar	33892256
Cortolone,3TMS,isomer #2	C[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)C	3276.8	Semi standard non polar	33892256
Cortolone,3TMS,isomer #3	C[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	3077.7	Semi standard non polar	33892256
Cortolone,3TMS,isomer #4	C[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	3073.4	Semi standard non polar	33892256
Cortolone,3TMS,isomer #5	C[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)C	3310.3	Semi standard non polar	33892256
Cortolone,3TMS,isomer #6	C[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)C	3101.2	Semi standard non polar	33892256
Cortolone,3TMS,isomer #7	C[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)C	3128.1	Semi standard non polar	33892256
Cortolone,3TMS,isomer #8	C[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)C	3101.3	Semi standard non polar	33892256
Cortolone,3TMS,isomer #9	C[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)C	3113.0	Semi standard non polar	33892256
Cortolone,4TMS,isomer #1	C[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)C	3290.7	Semi standard non polar	33892256
Cortolone,4TMS,isomer #2	C[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)C	3125.4	Semi standard non polar	33892256
Cortolone,4TMS,isomer #3	C[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)C	3120.1	Semi standard non polar	33892256
Cortolone,4TMS,isomer #4	C[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)C	3108.3	Semi standard non polar	33892256
Cortolone,4TMS,isomer #5	C[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)C	3098.6	Semi standard non polar	33892256
Cortolone,4TMS,isomer #6	C[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)C	3095.4	Semi standard non polar	33892256
Cortolone,4TMS,isomer #7	C[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)C	3141.1	Semi standard non polar	33892256
Cortolone,4TMS,isomer #8	C[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)C	3069.5	Semi standard non polar	33892256
Cortolone,4TMS,isomer #9	C[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)C	3063.9	Semi standard non polar	33892256
Cortolone,5TMS,isomer #1	C[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)C	3100.5	Semi standard non polar	33892256
Cortolone,5TMS,isomer #1	C[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)C	3229.1	Standard non polar	33892256
Cortolone,5TMS,isomer #1	C[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)C	3314.9	Standard polar	33892256
Cortolone,5TMS,isomer #2	C[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)C	3116.2	Semi standard non polar	33892256
Cortolone,5TMS,isomer #2	C[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)C	3154.6	Standard non polar	33892256
Cortolone,5TMS,isomer #2	C[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)C	3359.0	Standard polar	33892256
Cortolone,1TBDMS,isomer #1	CC(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@@]21C	3542.4	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #2	CC(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@@]21C	3517.6	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #3	CC(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@@]21C	3532.5	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #4	CC(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]2C1	3506.6	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #5	CC(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)C1	3350.3	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #6	CC(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]12	3381.8	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #1	CC(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@@]21C	3764.3	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #10	CC(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@@]21C	3715.6	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #11	CC(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@@]21C	3512.7	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #12	CC(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@@]21C	3547.5	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #13	CC(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)C1	3513.8	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #14	CC(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]12	3525.8	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #2	CC(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@@]21C	3787.6	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #3	CC(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]2C1	3710.1	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #4	CC(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)C1	3526.3	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #5	CC(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]12	3563.5	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #6	CC(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@@]21C	3757.2	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #7	CC(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@@]21C	3705.2	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #8	CC(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)C1	3524.0	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #9	CC(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]12	3544.3	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #1	CC(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@@]21C	4019.0	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #10	CC(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@@]21C	3929.2	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #11	CC(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@@]21C	3719.0	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #12	CC(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@@]21C	3742.2	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #13	CC(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)C1	3731.9	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #14	CC(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]12	3700.7	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #15	CC(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@@]21C	3714.6	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #16	CC(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@@]21C	3714.8	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #2	CC(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@@]21C	3964.7	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #3	CC(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)C1	3736.8	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #4	CC(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]12	3786.1	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #5	CC(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@@]21C	3976.6	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #6	CC(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@@]21C	3733.1	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #7	CC(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@@]21C	3768.0	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #8	CC(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)C1	3720.1	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #9	CC(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]12	3718.5	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #1	CC(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@@]21C	4202.8	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #2	CC(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@@]21C	3940.3	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #3	CC(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@@]21C	3997.2	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #4	CC(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)C1	3941.2	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #5	CC(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]12	3935.0	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #6	CC(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@@]21C	3940.1	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #7	CC(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@@]21C	3939.2	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #8	CC(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@@]21C	3924.4	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #9	CC(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@@]21C	3916.8	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected and Quantified	0.13 (0.12-0.16) umol/mmol creatinine	Adult (>18 years old)	Male	Normal	11085621	details
Urine	Detected and Quantified	0.13 (0.06-0.16) umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11085621	details
Urine	Detected and Quantified	0.0002 +/- 0.0001 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	12707870	details
Urine	Detected and Quantified	0.19 +/- 0.025 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	15560936	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected and Quantified	0.0003 +/- 0.00032 umol/mmol creatinine	Adult (>18 years old)	Female	Stress urinary incontinence	12707870	details
Urine	Detected and Quantified	0.17 +/- 0.02 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details
Urine	Detected and Quantified	0.53 +/- 0.079 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]

Showing metabocard for Cortolone (HMDB0003128)

MOL for HMDB0003128 (Cortolone)

3D MOL for HMDB0003128 (Cortolone)

3D SDF for HMDB0003128 (Cortolone)

3D-SDF for HMDB0003128 (Cortolone)

PDB for HMDB0003128 (Cortolone)

3D PDB for HMDB0003128 (Cortolone)

SMILES for HMDB0003128 (Cortolone)

INCHI for HMDB0003128 (Cortolone)

Structure for HMDB0003128 (Cortolone)

3D Structure for HMDB0003128 (Cortolone)

Predicted Kovats Retention Indices

Underivatized

Derivatized