Structure Database (LMSD)

Common Name
8,8a-Deoxyoleandolide
Systematic Name
Synonyms
LM ID
LMPK04000030
Status
Active
Exact Mass
Calculate m/z
372.25119
Formula
C20H36O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
OLPAVFVRSHWADO-KYEFFAPUSA-N
InChi (Click to copy)
InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1
SMILES (Click to copy)
[C@H]1(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C1

References

Other Databases

KEGG ID
C11989
CHEBI ID
29504
PubChem CID
193898

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 389.66
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.94
Molar Refractivity 100.23

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Created at
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Updated at
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