Structure Database (LMSD)

Systematic Name
24-Nor-5β-cholane-3α,7α,12α-triol
Synonyms
LM ID
LMST04060008
Formula
C23H40O3
Exact Mass
Calculate m/z
364.297745
Sum Composition
ST 23:0;O3
Status
Curated
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)
HOGZQSSVBGJUMW-ZTSBSJDLSA-N
InChi (Click to copy)
InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,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)CC)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
168045
LIPIDBANK ID
BBA0499
PubChem CID
445514
PDB ID
BNC

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
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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