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	LMGP12019B9G
Common Name	CL(1'-[14:0/18:3(6Z,9Z,12Z)],3'-[14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name	1'-[1-tetradecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho],3'-[1- (9Z-tetradecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3- phospho]-sn-glycerol
Synonyms	CL(68:10); CL(14:0_14:1_18:3_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	LBKMHVXAEAGGEM-FOIDWXRNSA-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)62-58-54-50-46-42-28-24-20-16-12-8-4)70-92-96(85,86)9 0-66-71(78)65-89-95(83,84)91-69-72(67-87-74(79)61-57-53-49-45-41-27-23-19-15-11- 7-3)93-76(81)63-59-55-51-47-43-39-37-32-30-26-22-18-14-10-6-2/h9,13,20-22,24-26, 31-33,35-37,40,43-44,47,52,56,71-73,78H,5-8,10-12,14-19,23,27-30,34,38-39,41-42, 45-46,48-51,53-55,57-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,24-20-,25-21-,26-22-,3 3-31-,36-35-,37-32-,44-40-,47-43-,56-52-/t71-,72-,73-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=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)CCCCC CC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)