Structure Database (LMSD)

Common Name
17,18-dehydro-clavulone I
Systematic Name
methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z,17Z-prostapentaenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120018
Status
Active
Exact Mass
Calculate m/z
444.214805
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VNMUCAJMMSZIGB-PMPMEWTASA-N
InChi (Click to copy)
InChI=1S/C25H32O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h6-7,9-13,16,18,21H,5,8,14-15,17H2,1-4H3/b7-6-,10-9-,12-11-,22-13-/t21-,25-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\C/C=C\CC)C=CC(=O)/C/1=C/C=C\[C@H](OC(C)=O)CCC(=O)OC

References

Other Databases

LIPIDBANK ID
XPR8037
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 466.47
Topological Polar Surface Area 95.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.67
Molar Refractivity 121.50

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Created at
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Updated at
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