Structure Database (LMSD)

OH O OH O O O HO OH OH HO HN O H H H O OH
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
Formula
C32H45NO13
Exact Mass
Calculate m/z
651.289094
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

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
C04806
CHEBI ID
16129
PubChem CID
5460168

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

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Updated at
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