Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104350002
Common NamePericonicin A
Systematic Name-
Synonyms-
Exact Mass
316.2038 (neutral)    Calculate m/z:
FormulaC20H28O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Fusicoccane diterpenoids [PR010435]
PubChem CID10471036
InChIKeyIUXNFOSJQWRNNO-ZFOLLOEKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1
Click to highlight InChI
SMILES
C1(C=O)=CCC2=C(C(C)C)CC[C@@]2(C)C[C@]2([H])[C@H](C)[C@H](O)C(=O)[C@@]12[H]
Click to highlight SMILES
StatusActive
ReferencesNat.Prod.Rep., 2005, 22, 594-602.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
333.29Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.76Molar
Refractivity
90.26