Structure Database (LMSD)

Common Name
7alpha,12alpha,24-trihydroxycholest-4-en-3-one
Systematic Name
7α,12α,24-trihydroxycholest-4-en-3-one
Synonyms
  • 4-cholesten-7alpha,12alpha,24-triol-3-one
LM ID
LMST04030171
Status
Active
Exact Mass
Calculate m/z
432.32396
Formula
C27H44O4
Abbrev
ST 27:2;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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)
JZKUXZQOULZTIJ-GZQVFMGISA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)[C@@H](O)C[C@@]3([H])[C@@]([H])([C@H](O)CC4=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
HMDB0062399
CHEBI ID
48714
PubChem CID
24755588

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 456.10
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.37
Molar Refractivity 123.76

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Created at
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Updated at
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