Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070058
Common Name19'-Hexanoyloxyisomytiloxanthin
Systematic Name-
Synonyms-
Exact Mass
712.4703 (neutral)    Calculate m/z:
FormulaC46H64O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0056
PubChem CID16061209
InChIKeyLIBOJHYHDLWKKI-XFTVYCRLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,
7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30
-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33
-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1
SMILESC(/C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/
COC(CCCCC)=O)\C#CC1=C(C)C[C@@H](O)CC1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings2Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
798.06Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP10.62Molar
Refractivity
214.65