Structure Database (LMSD)

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


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

Main

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]

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 6
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 589.17
Topological Polar Surface Area 228.84
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.58
Molar Refractivity 162.36

Admin

Created at
-
Updated at
-