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	LMGP01019AD5
Common Name	PC(11:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name	1-undecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(33:5); PC(11:0_22:5)
Exact Mass	737.4996 (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	C41H72NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	FHGXKQWIRAFTFZ-CADIMHAVSA-N
InChI	InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34 -41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-15-13-11-9 -7-2/h14,16,18-19,21-22,24-25,28,30,39H,6-13,15,17,20,23,26-27,29,31-38H2,1-5H3/ b16-14-,19-18-,22-21-,25-24-,30-28-/t39-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)= O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)