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	LMGP1201AA98
Common Name	CL(1'-[18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)],3'-[14:1(9Z)/14:1(9Z)])
Systematic Name	1'-[1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn- glycero-3-phospho],3'-[1-2-di-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(68:10); CL(14:1_14:1_18:2_22:6)
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	JRMCTHSPISUFFK-JUXRAYMKSA-N
InChI	InChI=1S/C77H130O17P2/c1-5-9-13-17-21-25-29-31-33-34-35-36-38-40-44-48-52-56-60- 64-77(82)94-73(68-88-75(80)62-58-54-50-46-43-39-37-32-30-26-22-18-14-10-6-2)70-9 2-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-42-28-24- 20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-27-23-19-15-11-7-3/h9,13,19-26,31-33, 35-37,40,44,52,56,71-73,78H,5-8,10-12,14-18,27-30,34,38-39,41-43,45-51,53-55,57- 70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,23-19-,24-20-,25-21-,26-22-,33-31-,36-35-,3 7-32-,44-40-,56-52-/t71-,72+,73+/m0/s1
SMILES	P(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=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)CCCCC CC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)