Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104060001
Common NameColeone P
Systematic Name-
Synonyms-
Exact Mass
390.2042 (neutral)    Calculate m/z:
FormulaC22H30O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Cycloaibetiane and Abeoabietaine diterpenoids [PR010406]
PubChem CID42608209
InChIKeyKRQFDWCFMSSEAM-LYDGKILTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20
(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17?,19
-,21+,22+/m0/s1
SMILESC1C[C@]2(C)C3C(=O)[C@H](OC(=O)C)[C@@]4(C[C@]4([H])C)C(=O)C=3[C@H](O)[C@@H](O)C2C
(C)(C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
381.90Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP2.82Molar
Refractivity
101.59