In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01019D2B
Common Name	PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/10:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-decanoyl-sn-glycero-3- phosphocholine
Synonyms	PC(32:6); PC(10:0_22:6)
Exact Mass	721.4683 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C40H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	RFZJYGIMEBMGAX-ICTCEPMGSA-N
InChI	InChI=1S/C40H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32 -39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-26-13-11-9-7- 2/h8,10,14-15,17-18,20-21,23-24,27-28,38H,6-7,9,11-13,16,19,22,25-26,29-37H2,1-5 H3/b10-8-,15-14-,18-17-,21-20-,24-23-,28-27-/t38-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/ C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)