Structure database (LMSD)

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LM IDLMST04060001
Common Name-
Systematic Name24-Nor-5β-cholane-3α,7α,12α,22,23-pentol
Synonyms-
Exact Mass
396.2876 (neutral)    Calculate m/z:
FormulaC23H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:0;O5
LIPIDBANK IDBBA0492
PubChem CID5284298
InChIKeyUHRXWDYIMNNWLV-YORLSYTHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H40O5/c1-12(19(27)11-24)15-4-5-16-21-17(10-20(28)23(15,16)3)22(2)7-6-14(25)8-13(22)9-18(21)26/h12-21,24-28H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18+,19?,20-,21-,22-,23+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
400.97Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP3.37Molar
Refractivity
108.80