Structure Database (LMSD)

H H O O H O OH H H H
Systematic Name
3,7-Dioxo-5α-cholestan-26-oic acid
Synonyms
LM ID
LMST04030133
Formula
C27H42O4
Exact Mass
Calculate m/z
430.30831
Sum Composition
ST 27:3;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]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
OUQMLKCDAUAMKU-RYPQTBJDSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,20-,21+,22+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[C@@]2([H])CC(=O)C1

References

Other Databases

CHEBI ID
178591
LIPIDBANK ID
BBA0462
PubChem CID
5284286

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 453.46
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 120.43

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Created at
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Updated at
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