Metabolite 11-beta-Hydroxyandrosterone-3-glucuronide

Name

11-beta-Hydroxyandrosterone-3-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 482.5638
Monoisotopic: 482.251582814

Chemical Formula

C₂₅H₃₈O₉

InChI Key

BRPLOVMHAFXVOQ-HUMIJZDLSA-N

InChI

InChI=1S/C25H38O9/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/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1

IUPAC Name

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

SMILES

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

Reactions

Stanolone

11-beta-Hydroxyandrosterone-3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kr-5166900000-1e212ab9bb5b79bfa95d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-015a-0010900000-16cfb54776398eb220a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-924599526bc9ffa390e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00y1-2192600000-a7f45a2d7e3b2088a610
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5404900000-92563d9b4eed420d3e65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-2419400000-dba5b279503ba71a1347
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a70-7329200000-78af3fab61f7fbd9405d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	224.2578912	predicted	DarkChem Lite v0.1.0
[M-H]-	190.43642	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.2459912	predicted	DarkChem Lite v0.1.0
[M+H]+	192.26993	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.4771912	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.42555	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010351
ChemSpider: 30776591
ChEBI: 88733
ZINC: ZINC000040165249

Predicted Properties

Property	Value	Source
Water Solubility	0.777 mg/mL	ALOGPS
logP	0.8	ALOGPS
logP	1.01	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.47	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	153.75 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	117.68 m³·mol^-1	Chemaxon
Polarizability	50.35 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-beta-Hydroxyandrosterone-3-glucuronide

Structure for 11-beta-Hydroxyandrosterone-3-glucuronide

Collision Cross Sections (CCS)