Structure Database (LMSD)

Systematic Name
5β-Chola-8(14),11-dien-24-oic Acid
Synonyms
LM ID
LMST04010326
Status
Active
Exact Mass
Calculate m/z
356.27153
Formula
C24H36O2
Abbrev
ST 24:3;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
IFYQGXDHHNLPLR-LVARZUFQSA-N
InChi (Click to copy)
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-17,19,21H,4-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C=C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CCC4=C3CC[C@]2([H])CCC1

References

Other Databases

CHEBI ID
188238
LIPIDBANK ID
BBA0610
PubChem CID
5284073

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 383.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.38
Molar Refractivity 105.82

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Created at
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Updated at
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