Structure Database (LMSD)

Common Name
7alpha,24S-dihydroxycholesterol
Systematic Name
cholest-5-en-3β,7α,24S-triol
Synonyms
  • (24S)-Cholest-5-ene-3beta,7alpha,24-triol
LM ID
LMST04030168
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

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
ZNCHPOYZMVVJCK-LIZWOPGQSA-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/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([C@]([C@H](O)C=C3[C@@]1(CC[C@@H](C3)O)C)([H])[C@]1([H])CC[C@]([H])([C@@H](CC[C@H](O)C(C)C)C)[C@@]1(C)CC2)[H]

Other Databases

KEGG ID
C15518
HMDB ID
HMDB0060136
CHEBI ID
37640
PubChem CID
11954196
SwissLipids ID
SLM:000485337

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 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.19
Molar Refractivity 123.37

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Created at
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Updated at
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