Structure database (LMSD)

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LM IDLMST04010259
Common Name-
Systematic Name1,3,7-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 IDBBA0259
PubChem CID5284012
CHEBI ID184605
InChIKeyVPDKHLKMMUNLNL-QKIUUDMISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1
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SMILES
C1(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[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