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	LMGP12019DNH
Common Name	CL(1'-[14:0/20:5(5Z,8Z,11Z,14Z,17Z)],3'-[14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)])
Systematic Name	1'-[1-tetradecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phospho],3'-[1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn- glycero-3-phospho]-sn-glycerol
Synonyms	CL(68:11); CL(14:0_14:1_20:5_20:5)
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	SAEYZYIUGZDFAB-LVYUKWSHSA-N
InChI	InChI=1S/C77H128O17P2/c1-5-9-13-17-21-25-29-31-33-35-37-39-43-47-51-55-59-63-76( 81)93-72(67-87-74(79)61-57-53-49-45-41-27-23-19-15-11-7-3)69-91-95(83,84)89-65-7 1(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-28-24-20-16-12-8-4)94 -77(82)64-60-56-52-48-44-40-38-36-34-32-30-26-22-18-14-10-6-2/h9-10,13-14,19,21- 23,25-26,31-34,37-40,47-48,51-52,71-73,78H,5-8,11-12,15-18,20,24,27-30,35-36,41- 46,49-50,53-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,23-19-,25-21-,26-22-,33- 31-,34-32-,39-37-,40-38-,51-47-,52-48-/t71-,72+,73+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=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\C/C=C\CC)COC(=O)CC CCCCC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)