Structure Database (LMSD)

Common Name
Estriol 3-sulfate 16-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010047
Status
Active
Exact Mass
Calculate m/z
544.161452
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)
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
PubChem CID

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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