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	LMGP12019AA4
Common Name	CL(1'-[14:0/14:0],3'-[14:1(9Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name	1'-[1-2-di-tetradecanoyl-sn-glycero-3-phospho],3'-[1-(9Z-tetradecenoyl)-2-(5Z, 8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(62:5); CL(14:0_14:0_14:1_20:4)
Exact Mass	1314.8627 (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	C71H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	APJCDAVRQMCSCT-NOBFIMSGSA-N
InChI	InChI=1S/C71H128O17P2/c1-5-9-13-17-21-25-29-30-31-32-33-34-38-42-46-50-54-58-71( 76)88-67(62-82-69(74)56-52-48-44-40-36-27-23-19-15-11-7-3)64-86-90(79,80)84-60-6 5(72)59-83-89(77,78)85-63-66(87-70(75)57-53-49-45-41-37-28-24-20-16-12-8-4)61-81 -68(73)55-51-47-43-39-35-26-22-18-14-10-6-2/h19,21,23,25,30-31,33-34,42,46,65-67 ,72H,5-18,20,22,24,26-29,32,35-41,43-45,47-64H2,1-4H3,(H,77,78)(H,79,80)/b23-19- ,25-21-,31-30-,34-33-,46-42-/t65-,66-,67-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[ C@]([H])(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)