Metabolite 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)

Name

2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

52718-01-1

Weight

Average: 478.5321
Monoisotopic: 478.220282686

Chemical Formula

C₂₅H₃₄O₉

InChI Key

LLCPFVIBUZJITJ-GVEMAFOVSA-N

InChI

InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(1S,3aS,3bR,9bS,11aS)-1-hydroxy-8-methoxy-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

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1

Reactions

Estradiol

2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-08fs-6105900000-f560fb4546aa790fff90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0001900000-7c433af249c3d3a6ec72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0201900000-50d1c63803adb5865209
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03gu-2526900000-c201e709bf5fbe720ec4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pi3-7419500000-864081b41b55f65af2a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004s-1219100000-7f978292d6a5cb66a415
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-2298300000-5534f6be4a87009f751d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	236.8433645	predicted	DarkChem Lite v0.1.0
[M-H]-	213.65936	predicted	DeepCCS 1.0 (2019)
[M+H]+	240.2248645	predicted	DarkChem Lite v0.1.0
[M+H]+	215.48003	predicted	DeepCCS 1.0 (2019)
[M+Na]+	236.4312645	predicted	DarkChem Lite v0.1.0
[M+Na]+	221.63417	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0006765
KEGG Compound: C11131
ChemSpider: 391375
ChEBI: 36491
ZINC: ZINC000004099002

Predicted Properties

Property	Value	Source
Water Solubility	0.366 mg/mL	ALOGPS
logP	1.51	ALOGPS
logP	1.64	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.19	Chemaxon
pKa (Strongest Basic)	-0.88	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	145.91 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	118.38 m³·mol^-1	Chemaxon
Polarizability	50.61 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 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)

Structure for 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)

Collision Cross Sections (CCS)