Structure database (LMSD)

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LM IDLMPR0104030002
Common NameCopalyl diphosphate
Systematic Name-
Synonyms-
Exact Mass
450.1936 (neutral)    Calculate m/z:
FormulaC20H36O7P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Labdane and halimane diterpenoids [PR010403]
PubChem CID5281990
KEGG IDC11901
CHEBI ID30939
InChIKeyJCAIWDXKLCEQEO-ATPOGHATSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[C@]12(C)CCCC(C)(C)[C@]1([H])CCC(=C)[C@@H]2CC/C(/C)=C/COP(=O)(O)OP(=O)(O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings2Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
425.75Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP6.53Molar
Refractivity
113.07