Structure Database (LMSD)

Common Name
Cholesterol glucuronide
Systematic Name
Synonyms
LM ID
LMST05010043
Status
Active
Exact Mass
Calculate m/z
562.386955
Formula
Abbrev


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)
IJLBJBCDNYOWPJ-MVMUGOIMSA-N
InChi (Click to copy)
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21+,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1
SMILES (Click to copy)
O([C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 573.91
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.02
Molar Refractivity 155.31

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Created at
-
Updated at
23rd Nov 2021