Structure Database (LMSD)

H H HO H O OH H H H
Systematic Name
3α-Hydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030054
Formula
C27H46O3
Exact Mass
Calculate m/z
418.344695
Sum Composition
ST 27:1;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]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
GMTQWYNNGJJVNK-ZNTRHNSMSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-24,28H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19-,20-,21+,22-,23+,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])CC[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
187934
LIPIDBANK ID
BBA0374
PubChem CID
5284227

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 449.95
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.82
Molar Refractivity 121.55

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Created at
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Updated at
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