Structure Database (LMSD)

Systematic Name
4,12α-Dihydroxy-3-oxochol-4-en-24-oic Acid
Synonyms
LM ID
LMST04010434
Formula
C24H36O5
Exact Mass
Calculate m/z
404.256275
Sum Composition
ST 24:3;O5
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)
SMYHLWIGQGAZHZ-IUYGIBMWSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-16,18,20,26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,18+,20+,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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CCC2=C(O)C(=O)C1

Other Databases

LIPIDBANK ID
BBA0718
PubChem CID
5284175

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 410.35
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.78
Molar Refractivity 109.71

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Created at
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Updated at
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