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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04010332
Common Name-
Systematic Name3-Oxo-5β-chola-7,9(11)-dien-24-oic Acid
Synonyms-
Exact Mass
370.2508 (neutral)    Calculate m/z:
FormulaC24H34O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:4;O3
LIPIDBANK IDBBA0616
PubChem CID5284079
InChIKeyWWKFKTTWNZBSEM-VWSJZJABSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h6,11,15-16,19-20H,4-5,7-10,12-14H2,1-3H3,(H,26,27)/t15-,16-,19-,20+,23+,24-/m1/s1
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SMILES
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])C3=CC[C@]2([H])CC(=O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
390.13Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.56Molar
Refractivity
106.21