Structure Database (LMSD)

Systematic Name
24-Nor-5β-cholane-3α,12α,23-triol
Synonyms
LM ID
LMST04060011
Formula
C23H40O3
Exact Mass
Calculate m/z
364.297745
Sum Composition
ST 23:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C23 bile acids, alcohols, and derivatives [ST0406]

String Representations

InChiKey (Click to copy)
JWKNPWJGFZVWMB-XQNRYLPDSA-N
InChi (Click to copy)
InChI=1S/C23H40O3/c1-14(9-11-24)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)13-21(26)23(18,19)3/h14-21,24-26H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCO)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
186974
LIPIDBANK ID
BBA0502
PubChem CID
5284306

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 383.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.85
Molar Refractivity 104.99

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Created at
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Updated at
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