Structure Database (LMSD)

O OH OH O OH H H H H H
Systematic Name
6β,12α-Dihydroxy-3-oxochol-4-en-24-oic Acid
Synonyms
LM ID
LMST04010271
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

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)
NPSKJGGJEGVABO-PVWAIWJUSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C[C@@H](O)C2=CC(=O)C1

References

Other Databases

CHEBI ID
186631
LIPIDBANK ID
BBA0271
PubChem CID
5284024

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 4.15
Molar Refractivity 110.04

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Created at
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Updated at
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