Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104340001
Common NameLagaspholones 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 4Jatropholane and secojatropholane diterpenoids [PR010434]
PubChem CID42608250
InChIKeyDUFLULHNEVXHJR-MTCSHUKASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O3/c1-9-6-7-12-15(19(12,3)4)16-13(9)14-11(8-10(2)17(14)21)18(22)20(16,5)23/h10,12-13,15-16,18,22-23H,1,6-8H2,2-5H3/t10-,12-,13+,15-,16+,18+,20+/m0/s1
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SMILES
C12[C@@]([H])(O)[C@](C)(O)[C@@]3([H])[C@@]4([H])C(C)(C)[C@@]4([H])CCC(=C)[C@]3([H])C=1C(=O)[C@@]([H])(C)C2
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StatusActive
ReferencesOrg. Lett., 2007, 9 (3), 489-492.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
323.57Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.44Molar
Refractivity
89.58