Metabolite 5-beta Tetrahydrocortisol

Name

5-beta Tetrahydrocortisol

Description

Not Available

Structure

Similar Structures

Synonyms

5β-dihydrocortisol

UNII

Not Available

CAS number

1482-50-4

Weight

Average: 364.4758
Monoisotopic: 364.224974134

Chemical Formula

C₂₁H₃₂O₅

InChI Key

ACSFOIGNUQUIGE-AIPUTVCKSA-N

InChI

InChI=1S/C21H32O5/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/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1

IUPAC Name

(1R,3aS,3bS,5aR,9aS,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C

Reactions

Hydrocortisone

5-beta Tetrahydrocortisol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ac0-3659000000-d401caa0e5e4cd33ce73
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-0009000000-f7b7be7920555056b822
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-040a307fc34d1d97ad04
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0629000000-409227b5d301e1d8f0dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1009000000-0fc9c66e3b961a188eb5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06ri-0039000000-37eccc34fbecd58bf571
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0921000000-5842735583ab8e62977d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.5729923	predicted	DarkChem Lite v0.1.0
[M-H]-	185.85715	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.4966923	predicted	DarkChem Lite v0.1.0
[M+H]+	187.68205	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.1670923	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.05885	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0003259
KEGG Compound: C05471
ChemSpider: 144508
ChEBI: 732
ZINC: ZINC000004096745

Predicted Properties

Property	Value	Source
Water Solubility	0.216 mg/mL	ALOGPS
logP	1.8	ALOGPS
logP	1.32	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.59	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	94.83 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	96.57 m³·mol^-1	Chemaxon
Polarizability	40.1 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 5-beta Tetrahydrocortisol

Structure for 5-beta Tetrahydrocortisol

Collision Cross Sections (CCS)