Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070007
Common NamePeridinin (W)
Systematic Name-
Synonyms-
Exact Mass
630.3557 (neutral)    Calculate m/z:
FormulaC39H50O7
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0005
PubChem CID5289155
InChIKeyUYRDHEJRPVSJFM-VSWVFQEASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-
11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/
h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-2
0-/t17?,30-,32-,37+,38+,39-/m0/s1
SMILESC1([C@@](O)(C)C[C@@H](OC(C)=O)CC1(C)C)=C=C/C(/C)=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(
C=C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C\1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
666.31Topological Polar
Surface Area
107.66Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP8.64Molar
Refractivity
181.78