Metabolite Tetrahydrocortisone Glucuronide 2

Name

Tetrahydrocortisone Glucuronide 2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 540.606
Monoisotopic: 540.257062108

Chemical Formula

C₂₇H₄₀O₁₁

InChI Key

QUOCEDQXFGCYTL-LLUHDOEUSA-N

InChI

InChI=1S/C27H40O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,18-22,24,28,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14-,15-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(1R,3aS,3bS,9aS,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-10-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2CC(CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Hydrocortisone

Tetrahydrocortisol Glucuronide 1, Tetrahydrocortisol Glucuronide 2, Tetrahydrocortisone Glucuronide 1, and Tetrahydrocortisone Glucuronide 2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0592-0007090000-77a51183a5bf82265581
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-0009270000-fd080e3d1b7a5321d072
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-2009870000-43b705c9767831d316b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0209010000-dd53f93e332de5096bbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059b-0619410000-7a314fcdda8ffc440422
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-11or-3307910000-f22c7c4ebd9180f4abb9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	214.75125	predicted	DeepCCS 1.0 (2019)
[M+H]+	216.86436	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.83963	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.15 mg/mL	ALOGPS
logP	0.59	ALOGPS
logP	0.048	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.47	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	191.05 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	128.96 m³·mol^-1	Chemaxon
Polarizability	56.85 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Tetrahydrocortisone Glucuronide 2

Structure for Tetrahydrocortisone Glucuronide 2

Collision Cross Sections (CCS)