Structure Database (LMSD)

Common Name
Copalyl diphosphate
Systematic Name
Synonyms
LM ID
LMPR0104030002
Status
Active
Exact Mass
Calculate m/z
450.193631
Formula


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)
JCAIWDXKLCEQEO-ATPOGHATSA-N
InChi (Click to copy)
InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1
SMILES (Click to copy)
[C@]12(C)CCCC(C)(C)[C@]1([H])CCC(=C)[C@@H]2CC/C(/C)=C/COP(=O)(O)OP(=O)(O)O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 425.75
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.53
Molar Refractivity 113.07

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Created at
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Updated at
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