Metabolite Tetrahydrocortisol Glucuronide 1

Name

Tetrahydrocortisol Glucuronide 1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 542.622
Monoisotopic: 542.272712172

Chemical Formula

C₂₇H₄₂O₁₁

InChI Key

MTWBRGYEFAXTHE-DTKYNLPISA-N

InChI

InChI=1S/C27H42O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h12-16,18-22,24,28-29,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14-,15-,16-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1

IUPAC Name

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

SMILES

[H][C@@]12CC[C@](O)(C(=O)COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C

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	splash10-0a6r-0002090000-8335602a958c0042585a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000090000-8b22285e3d31cb68d425
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pkl-6435950000-4ef04b2b30803dfd5aa9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a7m-0517290000-699842e66764847089ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0922310000-e8c78147e74b08ac6e29
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gi0-6339410000-6bb1522ffec77df6d078

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.58888	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.41406	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.3301	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.55 mg/mL	ALOGPS
logP	-0.14	ALOGPS
logP	-0.34	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.13	Chemaxon
pKa (Strongest Basic)	-1.4	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	129.88 m³·mol^-1	Chemaxon
Polarizability	56.77 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 1

Structure for Tetrahydrocortisol Glucuronide 1

Collision Cross Sections (CCS)