Structure Database (LMSD)

OH O O OH H HO OH O S O O HO O OH H H
Common Name
Estriol 3-sulfate 16-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010047
Formula
C24H32O12S
Exact Mass
Calculate m/z
544.161452
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)
ATNWFRGUDKUYOG-JRSYHJKYSA-N
InChi (Click to copy)
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@]12(CCC3C=C(OS(O)(=O)=O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C[C@@]21[H])[H]

References

Other Databases

HMDB ID
HMDB10356
PubChem CID
44263369

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 464.49
Topological Polar Surface Area 202.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.23
Molar Refractivity 127.31

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Created at
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Updated at
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