LIPID MAPS

Systematic Name

4-methoxyestrone 3-O-(β-D-glucuronide)

Synonyms

LM ID

LMST05010071

Status

Active

Exact Mass

Calculate m/z

476.204635

Formula

C₂₅H₃₂O₉

Abbrev

ST 19:4;O3;GlcA

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Classification

String Representations

InChiKey (Click to copy)

ULHTYWWLVUWDHV-RQKNUILLSA-N

InChi (Click to copy)

InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1

SMILES (Click to copy)

[C@@]12([H])CCC3C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Specificity and regioselectivity of the conjugation of estradiol, estrone, and their catecholestrogen and methoxyestrogen metabolites by human uridine diphospho-glucuronosyltransferases expressed in endometrium.,
J Clin Endocrinol Metab, 2004

Pubmed ID: 15472229