Structure Database (LMSD)

H H H OH O HO H
Systematic Name
(20S,22E)-3β-Hydroxychola-5,16,22-trien-24-oic Acid
Synonyms
LM ID
LMST04010318
Formula
C24H34O3
Exact Mass
Calculate m/z
370.250795
Sum Composition
ST 24:4;O3
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)
CZPJWQWXLQPNCL-DEEPXXBCSA-N
InChi (Click to copy)
InChI=1S/C24H34O3/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/h4-5,7,9,15,17-18,20-21,25H,6,8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,20-,21-,23-,24+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@@]([H])(C)/C=C/C(O)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Other Databases

CHEBI ID
179988
LIPIDBANK ID
BBA0602
PubChem CID
5284065

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 390.13
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.41
Molar Refractivity 107.63

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Created at
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Updated at
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