Structure Database (LMSD)

H H H H OH O H
Systematic Name
5β-Chol-14-en-24-oic Acid
Synonyms
LM ID
LMST04010144
Formula
C24H38O2
Exact Mass
Calculate m/z
358.28718
Sum Composition
ST 24:2;O2
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)
BRXGJELLNLEQTJ-RXXPFFJOSA-N
InChi (Click to copy)
InChI=1S/C24H38O2/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/h11,16-19,21H,4-10,12-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,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=C4[C@]3([H])CC[C@]2([H])CCC1

References

Other Databases

LIPIDBANK ID
BBA0144
PubChem CID
5283920

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 386.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.46
Molar Refractivity 105.84

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Created at
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Updated at
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