Metabolite 3-alpha-Androstanediol glucuronide

Name

3-alpha-Androstanediol glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 468.5803
Monoisotopic: 468.272318256

Chemical Formula

C₂₅H₄₀O₈

InChI Key

GYNWSIBKBBWJJW-YMRFBRODSA-N

InChI

InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18?,19-,20+,21?,23-,24-,25-/m0/s1

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ug0-4132900000-0bc546d56d6293b9fcf3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0020900000-326783a04b3f7a12c70c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-23be7f9501768117de6f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6s-2690200000-04ef317cfffca0ce7d3c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-5314900000-4f445b043f743906f5b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-8429000000-63fb3e7e12e58a9c8dcd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-3819100000-5f5074ad402fd21a5219

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.3423714	predicted	DarkChem Lite v0.1.0
[M-H]-	204.1968	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.6389714	predicted	DarkChem Lite v0.1.0
[M+H]+	205.84999	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.1760714	predicted	DarkChem Lite v0.1.0
[M+Na]+	212.00684	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010339
ChemSpider: 59673883

Predicted Properties

Property	Value	Source
Water Solubility	0.448 mg/mL	ALOGPS
logP	1.77	ALOGPS
logP	1.75	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.47	Chemaxon
pKa (Strongest Basic)	-0.88	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	136.68 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	116.91 m³·mol^-1	Chemaxon
Polarizability	51.15 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 3-alpha-Androstanediol glucuronide

Structure for 3-alpha-Androstanediol glucuronide

Collision Cross Sections (CCS)