Structure Database (LMSD)

O H H O OH O O OH OH HO H OH O
Common Name
convallatoxin
Systematic Name
3β-(6-deoxy-α-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms
  • Convallatoxin
  • Convallotoxin
  • Corglycone
  • Strophanthidin 3-O-alpha-L-rhamnoside
  • Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)
LM ID
LMST01120013
Formula
C29H42O10
Exact Mass
Calculate m/z
550.2778
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)
HULMNSIAKWANQO-JQKSAQOKSA-N
InChi (Click to copy)
InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C=O)[C@](O)(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)CC[C@]2([H])C2=CC(=O)OC2)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1

References

Other Databases

Wikipedia
convallatoxin
KEGG ID
C08858
CHEBI ID
27663
PubChem CID
441852

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 516.08
Topological Polar Surface Area 167.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.33
Molar Refractivity 139.38

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Created at
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Updated at
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