Structure Database (LMSD)

H H H H HO OH O H
Common Name
3alpha,7alpha-dihydroxy-5beta-cholestan-26-al
Systematic Name
3α,7α-dihydroxy-5β-cholestan-26-al
Synonyms
  • 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
  • 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al
LM ID
LMST04030162
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)
YWGOKHMOJTZGBN-UGMUFZQESA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)CC[C@@]3([H])[C@@]([H])([C@H](O)C[C@]4([H])C[C@H](O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCCC(C=O)C

References

Other Databases

KEGG ID
C05445
CHEBI ID
27428
PubChem CID
5460041

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 6.19
Molar Refractivity 121.88

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Created at
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Updated at
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