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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 13:11:37 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005821

Secondary Accession Numbers

HMDB05821

Metabolite Identification

Common Name

beta-Cortol

Description

beta-Cortol is a normal androgen metabolite present in adults. It has been found in the urine of infants as well. beta-Cortol is the 5beta enantiomer of beta-allocortol. beta-Cortol levels are significantly higher in premenopausal women with leiomyomas than in age-matched healthy premenopausal control women. Uterine leiomyomas are tumours closely associated with estrogen levels and it has been noted that the development of leiomyomas depends on the condition of menstruation, perimenopause, and pregnancy (PMID: 14698830 , 14616886 , 14643447 , 15635046 , 14709852 ).

Structure

MOL SDF PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₅

Average Molecular Weight

368.5075

Monoisotopic Molecular Weight

368.256274262

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

667-65-2

SMILES

Not Available

InChI Identifier

InChI=1S/C21H36O5/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/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

InChI Key

FFPUNPBUZDTHJI-ZFOKFBPFSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Endocrine system disorder

Thyroidal or parathyroidal disorder

Thyroid cancer (HMDB: HMDB0005821)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0005821)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 14643447)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0005821)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005821)

Source

Endogenous

Endogenous (HMDB: HMDB0005821)

Animal

Animal (HMDB: HMDB0005821)

Exogenous

Food

Food (HMDB: HMDB0005821)

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: HMDB0005821)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0005821)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0005821)

Lipid metabolism pathway (HMDB: HMDB0005821)

Cellular process

Cell signaling (HMDB: HMDB0005821)

Biochemical process

Lipid transport (HMDB: HMDB0005821)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005821)

Molecular messenger

Hormone (HMDB: HMDB0005821)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005821)

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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	3.75 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1243 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	170.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2110.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	440.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	464.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	211.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	791.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1293.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	354.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	234.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	145.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Cortol	[H][C@@]12CC[C@](O)([C@H](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	2884.1	Standard polar	33892256
beta-Cortol	[H][C@@]12CC[C@](O)([C@H](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	3209.1	Standard non polar	33892256
beta-Cortol	[H][C@@]12CC[C@](O)([C@H](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	3410.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Cortol,1TMS,isomer #1	C[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@H](O)CO	3236.5	Semi standard non polar	33892256
beta-Cortol,1TMS,isomer #2	C[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@@H](CO)O[Si](C)(C)C	3203.4	Semi standard non polar	33892256
beta-Cortol,1TMS,isomer #3	C[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@H](O)CO[Si](C)(C)C	3194.3	Semi standard non polar	33892256
beta-Cortol,1TMS,isomer #4	C[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@H](O)CO	3147.6	Semi standard non polar	33892256
beta-Cortol,1TMS,isomer #5	C[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@H](O)CO	3230.5	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #1	C[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@H](O)CO	3211.9	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #10	C[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@H](O)CO	3099.8	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #2	C[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@H](O)CO	3118.2	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #3	C[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@@H](CO)O[Si](C)(C)C	3245.3	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #4	C[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@H](O)CO[Si](C)(C)C	3240.3	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #5	C[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@@H](CO)O[Si](C)(C)C	3191.3	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #6	C[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@@H](CO)O[Si](C)(C)C	3105.1	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #7	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3195.3	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #8	C[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@H](O)CO[Si](C)(C)C	3186.8	Semi standard non polar	33892256
beta-Cortol,2TMS,isomer #9	C[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@H](O)CO[Si](C)(C)C	3087.4	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #1	C[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@H](O)CO	3108.2	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #10	C[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@H](O)CO[Si](C)(C)C	3077.7	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #2	C[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@@H](CO)O[Si](C)(C)C	3224.4	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #3	C[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@H](O)CO[Si](C)(C)C	3212.9	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #4	C[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@@H](CO)O[Si](C)(C)C	3150.9	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #5	C[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@H](O)CO[Si](C)(C)C	3158.2	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #6	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3253.9	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #7	C[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@@H](CO)O[Si](C)(C)C	3106.3	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #8	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3164.2	Semi standard non polar	33892256
beta-Cortol,3TMS,isomer #9	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3109.6	Semi standard non polar	33892256
beta-Cortol,4TMS,isomer #1	C[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@@H](CO)O[Si](C)(C)C	3156.3	Semi standard non polar	33892256
beta-Cortol,4TMS,isomer #2	C[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@H](O)CO[Si](C)(C)C	3153.7	Semi standard non polar	33892256
beta-Cortol,4TMS,isomer #3	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3230.4	Semi standard non polar	33892256
beta-Cortol,4TMS,isomer #4	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3175.4	Semi standard non polar	33892256
beta-Cortol,4TMS,isomer #5	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
beta-Cortol,5TMS,isomer #1	C[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@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3178.3	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	3490.1	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	3456.0	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	3458.3	Semi standard non polar	33892256
beta-Cortol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[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	3385.6	Semi standard non polar	33892256
beta-Cortol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)[C@H](O)CO)[C@@H]3CC[C@@H]2C1	3470.9	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	3716.2	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C[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	3536.7	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	3721.7	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](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	3678.4	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #4	CC(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@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3581.1	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #5	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]3[C@@H](O)C[C@@]21C	3688.5	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3667.3	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1C[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	3576.3	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #8	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]3[C@@H](O)C[C@@]21C	3672.3	Semi standard non polar	33892256
beta-Cortol,2TBDMS,isomer #9	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]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3570.3	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	3960.6	Semi standard non polar	33892256
beta-Cortol,3TBDMS,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]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3737.3	Semi standard non polar	33892256
beta-Cortol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3901.2	Semi standard non polar	33892256
beta-Cortol,3TBDMS,isomer #3	CC(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@@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	3817.2	Semi standard non polar	33892256
beta-Cortol,3TBDMS,isomer #4	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]3[C@@H](O)C[C@@]21C	3902.4	Semi standard non polar	33892256
beta-Cortol,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)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3821.5	Semi standard non polar	33892256
beta-Cortol,3TBDMS,isomer #6	CC(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@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	3749.3	Semi standard non polar	33892256
beta-Cortol,3TBDMS,isomer #7	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]3[C@@H](O)C[C@@]21C	3875.5	Semi standard non polar	33892256
beta-Cortol,3TBDMS,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)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3794.3	Semi standard non polar	33892256
beta-Cortol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C[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	3739.9	Semi standard non polar	33892256
beta-Cortol,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]3[C@@H](O)C[C@@]21C	4154.4	Semi standard non polar	33892256
beta-Cortol,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)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4048.1	Semi standard non polar	33892256
beta-Cortol,4TBDMS,isomer #3	CC(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@@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	3974.5	Semi standard non polar	33892256
beta-Cortol,4TBDMS,isomer #4	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]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3979.5	Semi standard non polar	33892256
beta-Cortol,4TBDMS,isomer #5	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]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3943.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.18 +/- 0.15 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	14643447	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.059 +/- 0.045 umol/mmol creatinine	Adult (>18 years old)	Female	Thyroid cancer	14643447	details

Associated Disorders and Diseases

Disease References

Thyroid cancer
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 IDs

None

External Links

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Homma K, Hasegawa T, Masumoto M, Takeshita E, Watanabe K, Chiba H, Kurosawa T, Takahashi T, Matsuo N: Reference values for urinary steroids in Japanese newborn infants: gas chromatography/mass spectrometry in selected ion monitoring. Endocr J. 2003 Dec;50(6):783-92. [PubMed:14709852 ]
Vrbanac JJ, Sweeley CC, Pinkston JD: Automated metabolic profiling analysis of urinary steroids by a gas chromatography mass spectrometry data system. Biomed Mass Spectrom. 1983 Mar;10(3):155-61. [PubMed:6850067 ]
Shamim W, Yousufuddin M, Bakhai A, Coats AJ, Honour JW: Gender differences in the urinary excretion rates of cortisol and androgen metabolites. Ann Clin Biochem. 2000 Nov;37 ( Pt 6):770-4. [PubMed:11085621 ]
Jung BH, Bai SW, Chung BC: Endogenous urinary steroids in premenopausal women with uterine leiomyomas. Int J Gynaecol Obstet. 2004 Jan;84(1):55-60. [PubMed:14698830 ]
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 ]
Swords FM, Carroll PV, Kisalu J, Wood PJ, Taylor NF, Monson JP: The effects of growth hormone deficiency and replacement on glucocorticoid exposure in hypopituitary patients on cortisone acetate and hydrocortisone replacement. Clin Endocrinol (Oxf). 2003 Nov;59(5):613-20. [PubMed:14616886 ]
Heckmann M, Hartmann MF, Kampschulte B, Gack H, Bodeker RH, Gortner L, Wudy SA: Assessing cortisol production in preterm infants: do not dispose of the nappies. Pediatr Res. 2005 Mar;57(3):412-8. Epub 2005 Jan 5. [PubMed:15635046 ]

Showing metabocard for beta-Cortol (HMDB0005821)

MOL for HMDB0005821 (beta-Cortol)

3D MOL for HMDB0005821 (beta-Cortol)

3D SDF for HMDB0005821 (beta-Cortol)

3D-SDF for HMDB0005821 (beta-Cortol)

PDB for HMDB0005821 (beta-Cortol)

3D PDB for HMDB0005821 (beta-Cortol)

SMILES for HMDB0005821 (beta-Cortol)

INCHI for HMDB0005821 (beta-Cortol)

Structure for HMDB0005821 (beta-Cortol)

3D Structure for HMDB0005821 (beta-Cortol)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized