LIPID MAPS

Common Name

17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid

Systematic Name

17α-(2-acetamido-2-deoxy-β-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid

Synonyms

17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
17alpha-(N-acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide

LM ID

LMST05010027

Status

Active

Exact Mass

Calculate m/z

651.289094

Formula

C₃₂H₄₅NO₁₃

Show lipids differing only in stereochemistry/bond geometry

Download as...

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)

BHYDXVJSMVVTCR-YWXAGLIRSA-N

InChi (Click to copy)

InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1

SMILES (Click to copy)

[C@]12([H])[C@]3([C@@](C)([C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)CC3)CC[C@]1([H])C1=C(C=C(C=C1)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)CC2)[H]