Structure database (LMSD)

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LM IDLMST04010343
Common Name-
Systematic Name15α-Hydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
376.2977 (neutral)    Calculate m/z:
FormulaC24H40O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O3
LIPIDBANK IDBBA0627
PubChem CID5284090
InChIKeyKXIKKNSMKRZLPY-AIJOBLPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O3/c1-15(7-10-21(26)27)19-14-20(25)22-17-9-8-16-6-4-5-12-23(16,2)18(17)11-13-24(19,22)3/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)C[C@H](O)[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
398.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.79Molar
Refractivity
107.77