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	LMGP1201AXPQ
Common Name	CL(1'-[20:4(5Z,8Z,11Z,14Z)/14:1(9Z)],3'-[20:4(5Z,8Z,11Z,14Z)/14:1(9Z)])
Systematic Name	1',3'-bis-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-tetradecenoyl)-sn-glycero- 3-phospho]-sn-glycerol
Synonyms	CL(68:10); CL(14:1_14:1_20:4_20:4)
Exact Mass	1388.8783 (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	C77H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	MZTBVOMHSGOCQM-ZKTYEXENSA-N
InChI	InChI=1S/C77H130O17P2/c1-5-9-13-17-21-25-29-31-33-35-37-39-43-45-49-53-57-61-74( 79)87-67-72(93-76(81)63-59-55-51-47-41-27-23-19-15-11-7-3)69-91-95(83,84)89-65-7 1(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-42-28-24-20-16-12-8-4)68-88 -75(80)62-58-54-50-46-44-40-38-36-34-32-30-26-22-18-14-10-6-2/h19-26,31-34,37-40 ,45-46,49-50,71-73,78H,5-18,27-30,35-36,41-44,47-48,51-70H2,1-4H3,(H,83,84)(H,85 ,86)/b23-19-,24-20-,25-21-,26-22-,33-31-,34-32-,39-37-,40-38-,49-45-,50-46-/t72- ,73-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(O)( OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\ C/C=C\CCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)