Structure Database (LMSD)

O OH O OH H H H H H
Systematic Name
(22E)-12α-Hydroxy-3-oxochola-1,4,22-trien-24-oic Acid
Synonyms
LM ID
LMST04010407
Formula
C24H32O4
Exact Mass
Calculate m/z
384.23006
Sum Composition
ST 24:5;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
NFZQJIVASWKOGO-JMAHDSSHSA-N
InChi (Click to copy)
InChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9-12,14,17-21,26H,5-8,13H2,1-3H3,(H,27,28)/b9-4+/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C=1

References

Other Databases

LIPIDBANK ID
BBA0691
PubChem CID
5284151

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 396.28
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.44
Molar Refractivity 107.95

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Created at
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Updated at
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