Structure Database (LMSD)

Systematic Name
24-Nor-5β-chol-22-ene-3α,6α-diol
Synonyms
LM ID
LMST04060013
Formula
C23H38O2
Exact Mass
Calculate m/z
346.28718
Sum Composition
ST 23:1;O2
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)
XSPGWPUIEDLXKV-MAGGAUTPSA-N
InChi (Click to copy)
InChI=1S/C23H38O2/c1-5-14(2)17-6-7-18-16-13-21(25)20-12-15(24)8-10-23(20,4)19(16)9-11-22(17,18)3/h5,14-21,24-25H,1,6-13H2,2-4H3/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C=C)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
136925
LIPIDBANK ID
BBA0504
PubChem CID
5284308

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 371.96
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.37
Molar Refractivity 103.00

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Created at
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Updated at
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