Structure Database (LMSD)

O H H OH H HO H HO
Common Name
sarmentogenin
Systematic Name
3β,11α,14-trihydroxy-5β-card-20(22)-enolide
Synonyms
  • 11-alpha-Hydroxydigitoxigenin
LM ID
LMST01120024
Formula
C24H36O4
Exact Mass
Calculate m/z
388.26136
Sum Composition
ST 24:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
CTQXLIFPKAKNFP-SBWCPZHBSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@]([H])([C@H](O)C[C@@]3(C)[C@]2(O)CC[C@]3([H])C2=CC(=O)CC2)[C@@]2(C)CC[C@H](O)C[C@@]12[H]

References

Other Databases

CHEBI ID
37665
PubChem CID
16048638

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 391.84
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.24
Molar Refractivity 107.93

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Created at
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Updated at
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