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	LMGP1201BN39
Common Name	CL(1'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)],3'-[18:3(6Z,9Z,12Z)/14:1(9Z)])
Systematic Name	1'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero- 3-phospho],3'-[1-(6Z,9Z,12Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero- 3-phospho]-sn-glycerol
Synonyms	CL(68:11); CL(14:1_14:1_18:3_22:6)
Exact Mass	1386.8627 (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	C77H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	YLMTVRGMGUHHHH-BNOBBQSBSA-N
InChI	InChI=1S/C77H128O17P2/c1-5-9-13-17-21-25-29-31-33-34-35-36-38-40-44-46-50-54-58- 62-75(80)88-68-73(94-77(82)64-60-56-52-48-42-28-24-20-16-12-8-4)70-92-96(85,86)9 0-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-41-27-23-19-15-11-7-3 )67-87-74(79)61-57-53-49-45-43-39-37-32-30-26-22-18-14-10-6-2/h9,13,19-26,31-33, 35-37,40,43-45,50,54,71-73,78H,5-8,10-12,14-18,27-30,34,38-39,41-42,46-49,51-53, 55-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,23-19-,24-20-,25-21-,26-22-,33-31-,36-35 -,37-32-,44-40-,45-43-,54-50-/t71-,72+,73+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC )=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C =C\C/C=C\CCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)