Structure Database (LMSD)

Common Name
3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al
Systematic Name
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-al
Synonyms
  • 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-27-al
LM ID
LMST04030155
Formula
C27H46O5
Exact Mass
Calculate m/z
450.334525
Sum Composition
ST 27:1;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
MZWYIFQIBJLCBI-OYYINRPOSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@](C[C@H](O)[C@@]4([C@@]([H])([C@@H](CCC(O)C(C)C=O)C)CC[C@@]34[H])C)([H])[C@@]12C

Other Databases

CHEBI ID
48735
PubChem CID
24755584

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 467.53
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.71
Molar Refractivity 125.68

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Created at
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Updated at
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