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	LMGP12019AAQ
Common Name	CL(1'-[14:0/14:0],3'-[14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name	1'-[1-2-di-tetradecanoyl-sn-glycero-3-phospho],3'-[1-tetradecanoyl-2-(4Z,7Z, 10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:6); CL(14:0_14:0_14:0_22:6)
Exact Mass	1340.8783 (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	C73H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	VLDHKKSWQXQIIV-KIKRCSRASA-N
InChI	InChI=1S/C73H130O17P2/c1-5-9-13-17-21-25-29-30-31-32-33-34-35-36-40-44-48-52-56- 60-73(78)90-69(64-84-71(76)58-54-50-46-42-38-27-23-19-15-11-7-3)66-88-92(81,82)8 6-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-39-28-24-20-16-12-8-4 )63-83-70(75)57-53-49-45-41-37-26-22-18-14-10-6-2/h9,13,21,25,30-31,33-34,36,40, 48,52,67-69,74H,5-8,10-12,14-20,22-24,26-29,32,35,37-39,41-47,49-51,53-66H2,1-4H 3,(H,79,80)(H,81,82)/b13-9-,25-21-,31-30-,34-33-,40-36-,52-48-/t67-,68-,69-/m1/s 1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[ C@]([H])(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(O)= O)=O
MS Spectra	-
Status	Active (generated by computational methods)