Metabolite Tetrahydrocortisol Glucuronide 2

Name

Tetrahydrocortisol 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

KKWZJKWIEVCLCZ-XSQIOGKKSA-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/h9,13-16,18-22,24,28-29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t13?,14-,15-,16-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-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-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(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	splash10-006t-0009280000-675437e3d79b3af47ee3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-0008290000-bb973f3720c65ab26530
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053u-2007970000-bbba19aec2960e9a549b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0109000000-a03ecd7672d0b8d54958
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-11or-3206910000-2a8470f5936d602d093f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dm-0619420000-9b0d29753f3b0f06da6a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.94873	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.11061	predicted	DeepCCS 1.0 (2019)
[M+Na]+	216.07074	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.17 mg/mL	ALOGPS
logP	-0.64	ALOGPS
logP	-0.59	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.43	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	194.21 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	130.58 m³·mol^-1	Chemaxon
Polarizability	56.73 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 Tetrahydrocortisol Glucuronide 2

Structure for Tetrahydrocortisol Glucuronide 2

Collision Cross Sections (CCS)