Structure Database (LMSD)

Systematic Name
3-Oxochola-1,4,6-trien-24-oic Acid
Synonyms
LM ID
LMST04010429
Formula
C24H32O3
Exact Mass
Calculate m/z
368.235145
Sum Composition
ST 24:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
GFECBJJQSLNADT-IHMUCKAYSA-N
InChi (Click to copy)
InChI=1S/C24H32O3/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/h5-6,10,12,14-15,18-21H,4,7-9,11,13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[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=CC2=CC(=O)C=1

Other Databases

CHEBI ID
166718
LIPIDBANK ID
BBA0713
PubChem CID
5284171

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 387.49
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.19
Molar Refractivity 106.05

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Updated at
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