Structure database (LMSD)

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LM IDLMST04010424
Common Name-
Systematic Name3,6,12-Trioxo-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
402.2406 (neutral)    Calculate m/z:
FormulaC24H34O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:4;O5
LIPIDBANK IDBBA0708
PubChem CID5284167
InChIKeyMQGZSNQSNBZIKA-MXKQOMNDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13,15-19H,4-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19+,23-,24-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC(=O)[C@]2([H])CC(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
407.71Topological Polar
Surface Area
88.51Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.07Molar
Refractivity
107.04