Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104040003
Common Nameterpentedienyl diphosphate
Systematic Name(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-
octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
Synonyms-
Exact Mass
450.1936 (neutral)    Calculate m/z:
FormulaC20H36O7P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Colensane and clerodane diterpenoids [PR010404]
PubChem CID24883440
CHEBI ID50303
InChIKeyLKJRXYMJDDAXEN-LENLPTBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-
20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23
)/b15-11+/t17-,18+,19-,20-/m1/s1
SMILES[C@@]12([H])[C@](C)(CC[C@@H](C)[C@@]1(C)CC/C(/C)=C/COP(O)(OP(O)(O)=O)=O)C(C)=CCC
2
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