Metabolite Estrone glucuronide

Name

Estrone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

933Q277TO2

CAS number

Not Available

Weight

Average: 446.4902
Monoisotopic: 446.194067936

Chemical Formula

C₂₄H₃₀O₈

InChI Key

FJAZVHYPASAQKM-JBAURARKSA-N

InChI

InChI=1S/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-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

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H]

Reactions

Estrone

Estrone glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-056r-8219500000-6befcfde02b865659c65
MS/MS Spectrum - , negative	LC-MS/MS	splash10-00kb-0150900000-dbbdbeaeaa0fb7b65b0c
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-00kb-0150900000-78a9ec4beb4fe22a8735
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-0181900000-4882c5023c33755d9709
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0520900000-4e6e983e440ae0e30989
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-6797500000-e01a5194c5e45413fbe5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mk-5956500000-cb0fff5c2170b2defaef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00gl-0479000000-c95d706d74c2f89fc0e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1093000000-ac7da1e164fb1f447a3a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.6110931	predicted	DarkChem Lite v0.1.0
[M-H]-	229.5270931	predicted	DarkChem Lite v0.1.0
[M-H]-	205.16719	predicted	DeepCCS 1.0 (2019)
[M+H]+	231.0073931	predicted	DarkChem Lite v0.1.0
[M+H]+	231.4589931	predicted	DarkChem Lite v0.1.0
[M+H]+	206.99208	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.1342931	predicted	DarkChem Lite v0.1.0
[M+Na]+	229.2390931	predicted	DarkChem Lite v0.1.0
[M+Na]+	212.5979	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004483
KEGG Compound: C11133
ChemSpider: 103124
ChEBI: 28919
ChEMBL: CHEMBL1232444
ZINC: ZINC000004099004
PDBe Ligand: E3G
Wikipedia: Estrone_glucuronide

Predicted Properties

Property	Value	Source
Water Solubility	0.303 mg/mL	ALOGPS
logP	1.92	ALOGPS
logP	2.36	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.3	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	111.09 m³·mol^-1	Chemaxon
Polarizability	46.78 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 Estrone glucuronide

Structure for Estrone glucuronide

Collision Cross Sections (CCS)