Structure Database (LMSD)

Common Name
Cholesterol glucuronide
Systematic Name
Synonyms
LM ID
LMST05010043
Formula
C33H54O7
Exact Mass
Calculate m/z
562.386955
Sum Composition
ST 27:1;O;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

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

Other Databases

HMDB ID
HMDB10330
CHEBI ID
166762
PubChem CID
44263367

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