Metabolite Testosterone glucuronide

Name

Testosterone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 464.5485
Monoisotopic: 464.241018128

Chemical Formula

C₂₅H₃₆O₈

InChI Key

NIKZPECGCSUSBV-HMAFJQTKSA-N

InChI

InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

Reactions

Testosterone

Testosterone glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002s-7374900000-df9fd1c0a23d7096cf26
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014s-0070900000-a8badbaedee5bcfd128d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-99ee7e00359c5cb9dc6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-060a-0593800000-315351471caed9726f29
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ta-6825900000-907458cd86b6186b1443
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0600-0942200000-b29837d7f32614451345
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06tr-9306200000-2754781d567b7ae27011

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.6168421	predicted	DarkChem Lite v0.1.0
[M-H]-	203.91443	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.8920421	predicted	DarkChem Lite v0.1.0
[M+H]+	205.78108	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.4983421	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.38692	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0003193
KEGG Compound: C11134
ChemSpider: 97270
BindingDB: 50420248
ChEBI: 28835
ChEMBL: CHEMBL2074651
ZINC: ZINC000008234383
Wikipedia: Testosterone_glucuronide

Predicted Properties

Property	Value	Source
Water Solubility	0.261 mg/mL	ALOGPS
logP	1.83	ALOGPS
logP	1.91	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.63	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	133.52 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	116.71 m³·mol^-1	Chemaxon
Polarizability	49.2 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Testosterone glucuronide

Structure for Testosterone glucuronide

Collision Cross Sections (CCS)