Structure Database (LMSD)

H H H H O OH H OH
Common Name
7alpha,24-dihydroxy-5beta-cholestan-3-one
Systematic Name
7α,24α-dihydroxy-5β-cholestan-3-one
Synonyms
  • 5beta-cholestan-7alpha,24-diol-3-one
LM ID
LMST04030169
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)
FGKQZAUZOBFLBY-YUOMIZQASA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,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])CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCC(O)C(C)C

References

Other Databases

HMDB ID
HMDB0062419
CHEBI ID
48698
PubChem CID
24755523

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
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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