Metabolite 2-Methoxyestrone 3-glucuronide

Name

2-Methoxyestrone 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

CLTGLDLWQUZPJU-OOJOVCNMSA-N

InChI

InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1

IUPAC Name

(3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-7-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

SMILES

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

Reactions

Estradiol

2-Methoxyestrone 3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0540-3209700000-d504a2d881fecd8e301d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w30-0027900000-75d471e6892fed0d06a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0201900000-f69bba0541d3ef2eace0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-1269300000-f3c52620e3ccf54a3d34
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-2249400000-5c173784a34fc15fc7d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ow-2439100000-cb08738b30662c55fe8b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000t-0291100000-c55a1da851ae5505b10f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	229.9243659	predicted	DarkChem Lite v0.1.0
[M-H]-	211.26372	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.4507659	predicted	DarkChem Lite v0.1.0
[M+H]+	213.08862	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.7713659	predicted	DarkChem Lite v0.1.0
[M+Na]+	218.69444	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004482
ChemSpider: 17216256
ZINC: ZINC000012496345

Predicted Properties

Property	Value	Source
Water Solubility	0.4 mg/mL	ALOGPS
logP	1.35	ALOGPS
logP	2.15	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.22	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	125.68 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	112.76 m³·mol^-1	Chemaxon
Polarizability	47.84 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-Methoxyestrone 3-glucuronide

Structure for 2-Methoxyestrone 3-glucuronide

Collision Cross Sections (CCS)