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	LMGP12019QEB
Common Name	CL(1'-[16:1(9Z)/14:0],3'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z, 13Z,16Z,19Z-docosahexaenoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:7); CL(14:0_14:0_16:1_22:6)
Exact Mass	1366.8940 (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	C75H132O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	NMEGBDLSAFWSBF-ASGKLQAYSA-N
InChI	InChI=1S/C75H132O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-38-42-44-48-52-56- 60-73(78)86-66-71(92-75(80)62-58-54-50-46-40-28-24-20-16-12-8-4)68-90-94(83,84)8 8-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-27-23-19-15-11-7-3 )65-85-72(77)59-55-51-47-43-41-37-30-26-22-18-14-10-6-2/h9,13,21,25-26,30-32,34- 35,38,42,48,52,69-71,76H,5-8,10-12,14-20,22-24,27-29,33,36-37,39-41,43-47,49-51, 53-68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,25-21-,30-26-,32-31-,35-34-,42-38-,52-48 -/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(O)(OC[C@](O)([H])CO P(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC )(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)