Structure Database (LMSD)

OH O H H H S HO O O O O OH OH HO O
Common Name
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3-sulfate-17-D-glucuronide
Synonyms
LM ID
LMST05010018
Formula
C24H32O11S
Exact Mass
Calculate m/z
528.166537
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]
Sulfates [ST0502]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
VRMSCBRLZUCJBX-QXYWQCSFSA-N
InChi (Click to copy)
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
SMILES (Click to copy)
O(C1=CC2CC[C@@]3([H])[C@]4([H])CC[C@H](O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@@H](C(=O)O)O5)O)O)[C@@]4(C)CC[C@]3([H])C=2C=C1)S(=O)(O)=O

References

Other Databases

KEGG ID
C11289
HMDB ID
HMDB0010358
CHEBI ID
792
PubChem CID
443104

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 455.70
Topological Polar Surface Area 182.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.97
Molar Refractivity 125.40

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Created at
-
Updated at
1st Apr 2021