Metabolite 17-alpha-Estradiol-3-glucuronide

Name

17-alpha-Estradiol-3-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 448.5061
Monoisotopic: 448.209718

Chemical Formula

C₂₄H₃₂O₈

InChI Key

MUOHJTRCBBDUOW-RNFKDHMMSA-N

InChI

InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1

IUPAC Name

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

SMILES

C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O

Reactions

Estradiol

17-alpha-Estradiol-3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05o0-8117900000-9189a21b6ed1ceada138
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-b0d06e9474734890127c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0190400000-1199a7a089e75f6f54bb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fmj-3492200000-000f38ba7008fff6ef9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aba-2889400000-e639a804cd3dae39d131
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-1092000000-aa62e0d5bc8b6f5a9ca4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-009b-0469000000-28dd29cc362333d423c8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	225.0380659	predicted	DarkChem Lite v0.1.0
[M-H]-	207.31136	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.3077659	predicted	DarkChem Lite v0.1.0
[M+H]+	209.14302	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.4168659	predicted	DarkChem Lite v0.1.0
[M+Na]+	214.88344	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010322
ChemSpider: 60018
ChEBI: 175588

Predicted Properties

Property	Value	Source
Water Solubility	0.347 mg/mL	ALOGPS
logP	1.46	ALOGPS
logP	1.8	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.3	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	111.92 m³·mol^-1	Chemaxon
Polarizability	47.51 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 17-alpha-Estradiol-3-glucuronide

Structure for 17-alpha-Estradiol-3-glucuronide

Collision Cross Sections (CCS)