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	LMGP120196WE
Common Name	CL(1'-[18:2(9Z,12Z)/14:1(9Z)],3'-[18:3(9Z,12Z,15Z)/14:1(9Z)])
Systematic Name	1'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3'- [1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(64:7); CL(14:1_14:1_18:2_18:3)
Exact Mass	1338.8627 (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	C73H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	WXYXLQANUBETKT-PEGZQQHWSA-N
InChI	InChI=1S/C73H128O17P2/c1-5-9-13-17-21-25-29-31-33-35-39-41-45-49-53-57-70(75)83- 63-68(89-72(77)59-55-51-47-43-37-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)6 2-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-38-28-24-20-16-12-8-4)64-84-71(76 )58-54-50-46-42-40-36-34-32-30-26-22-18-14-10-6-2/h9,13,19-26,31-34,67-69,74H,5- 8,10-12,14-18,27-30,35-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,23-19-,24-20-,25-21- ,26-22-,33-31-,34-32-/t67-,68+,69+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)(OC[C@](O )([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)( O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)