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	LMGP1201AHV9
Common Name	CL(1'-[18:3(9Z,12Z,15Z)/14:1(9Z)],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)])
Systematic Name	1'-[1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho], 3'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3- phospho]-sn-glycerol
Synonyms	CL(68:10); CL(14:1_14:1_18:3_22:5)
Exact Mass	1388.8783 (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	C77H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	FJAATWQQWFZAPJ-UCEUPNJTSA-N
InChI	InChI=1S/C77H130O17P2/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/h10,14,19-26,31-33 ,35-37,40,44,50,54,71-73,78H,5-9,11-13,15-18,27-30,34,38-39,41-43,45-49,51-53,55 -70H2,1-4H3,(H,83,84)(H,85,86)/b14-10-,23-19-,24-20-,25-21-,26-22-,33-31-,36-35- ,37-32-,44-40-,54-50-/t71-,72-,73-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/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)CC/C=C\C/C=C\C/C=C\C/C=C\ C/C=C\CCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)