Structure database (LMSD)

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LM IDLMST04010458
Common NameBendigole C
Systematic Name12α,21-dihydroxy-3-oxochola-1,4-dien-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
PubChem CID24938794
InChIKeyRMTYVTYZDACRDT-NQXBHSDSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O5/c1-13(20(26)12-22(28)29)17-6-7-18-16-5-4-14-10-15(25)8-9-23(14,2)19(16)11-21(27)24(17,18)3/h8-10,13,16-21,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18-,19-,20?,21-,23-,24+/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)CC(O)=O)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
407.71Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.93Molar
Refractivity
109.94