Metabolite 6-beta-hydrocortisol

Name

6-beta-hydrocortisol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 378.4593
Monoisotopic: 378.204238692

Chemical Formula

C₂₁H₃₀O₆

InChI Key

GNFTWPCIRXSCQF-ZWJNAVLBSA-N

InChI

InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12?,13?,15-,16+,18?,19+,20+,21+/m1/s1

IUPAC Name

(1R,5R,9aR,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO

Reactions

Hydrocortisone

6-beta-hydrocortisol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01p9-2948000000-102d0613f9ca56ccce29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-fad5ffe9a450d712d7f2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0009000000-cca1ed3ec02436217ef6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-1009000000-4d67fe7c47766be6402f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0219000000-6b641bc479cece2d4bc7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0v00-0009000000-45f231a75d78f159111e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0952000000-c422f018d7f19d8326d7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.6984985	predicted	DarkChem Lite v0.1.0
[M-H]-	192.0359	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.7293985	predicted	DarkChem Lite v0.1.0
[M+H]+	194.43144	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.5302985	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.34398	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061033
ChemSpider: 8266598

Predicted Properties

Property	Value	Source
Water Solubility	1.72 mg/mL	ALOGPS
logP	0.76	ALOGPS
logP	0.044	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.58	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	115.06 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	98.92 m³·mol^-1	Chemaxon
Polarizability	40.42 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-beta-hydrocortisol

Structure for 6-beta-hydrocortisol

Collision Cross Sections (CCS)