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	LMGP01019AGI
Common Name	PC(12:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name	1-dodecanoyl-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(34:6); PC(12:0_22:6)
Exact Mass	749.4996 (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	C42H72NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	UUYLGKFBZFIMCP-ZQNXNISBSA-N
InChI	InChI=1S/C42H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35 -42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-1 1-9-7-2/h8,10,14,16,19-22,24-25,29,31,40H,6-7,9,11-13,15,17-18,23,26-28,30,32-39 H2,1-5H3/b10-8-,16-14-,20-19+,22-21-,25-24-,31-29-/t40-/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\CC/C=C\C/C=C\CC )=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)