Structure Database (LMSD)

OH H HO OH OH H H H H H
Systematic Name
24-Nor-5β-cholane-3α,7α,12α,23-tetrol
Synonyms
LM ID
LMST04060003
Formula
C23H40O4
Exact Mass
Calculate m/z
380.29266
Sum Composition
ST 23:0;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
SLNNQUHVOGVMBG-ZTSBSJDLSA-N
InChi (Click to copy)
InChI=1S/C23H40O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h13-21,24-27H,4-12H2,1-3H3/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)CCO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
168526
LIPIDBANK ID
BBA0494
PubChem CID
5284299

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 392.18
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 4.11
Molar Refractivity 106.90

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Created at
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Updated at
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