Structure database (LMSD)

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LM IDLMST04010248
Common Name-
Systematic Name3α,7β,21chi-Trihydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
408.2876 (neutral)    Calculate m/z:
FormulaC24H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O5
LIPIDBANK IDBBA0248
PubChem CID5284002
InChIKeyTWCXLQXSLBRURL-ASYSNUCISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O5/c1-23-9-7-16(26)11-15(23)12-20(27)22-18-5-4-17(14(13-25)3-6-21(28)29)24(18,2)10-8-19(22)23/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16+,17+,18-,19-,20-,22-,23-,24+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(CO)CCC(O)=O)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 Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
415.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.31Molar
Refractivity
111.57