Metabolite 11-Oxo-androsterone glucuronide

Name

11-Oxo-androsterone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 480.5479
Monoisotopic: 480.23593275

Chemical Formula

C₂₅H₃₆O₉

InChI Key

QTXWOOLAHRQMGZ-UHFFFAOYSA-N

InChI

InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)

IUPAC Name

6-({9a,11a-dimethyl-1,10-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC12CC(=O)C3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O

Reactions

Stanolone

11-Oxo-androsterone glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0gw0-5155900000-870bd7a832d7d2c36164
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0010900000-654e7adc5576ab61ddd8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-0e56c60998bc3e52837b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-1194400000-239ce09b7a764dea6fbf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-5504900000-a2079197c63d885ed591
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-2529200000-92400618c2f9746ccf1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-6519300000-9b90899eca10fe61c48c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	231.0387481	predicted	DarkChem Lite v0.1.0
[M-H]-	207.38878	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.4998481	predicted	DarkChem Lite v0.1.0
[M+H]+	209.74678	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.3075481	predicted	DarkChem Lite v0.1.0
[M+Na]+	216.13591	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010338
ChemSpider: 238002
ChEBI: 88771

Predicted Properties

Property	Value	Source
Water Solubility	0.553 mg/mL	ALOGPS
logP	1.55	ALOGPS
logP	1.39	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.47	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	150.59 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	116.76 m³·mol^-1	Chemaxon
Polarizability	50.58 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 11-Oxo-androsterone glucuronide

Structure for 11-Oxo-androsterone glucuronide

Collision Cross Sections (CCS)