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	LMGP1201BIQR
Common Name	CL(1'-[22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)],3'-[14:1(9Z)/18:3(9Z,12Z,15Z)])
Systematic Name	1'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3- phospho],3'-[1-(9Z-tetradecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-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	JQZZIYDRYWDCBD-ACUWMIIYSA-N
InChI	InChI=1S/C77H130O17P2/c1-5-9-13-17-21-25-29-31-33-34-35-36-38-39-43-46-50-54-58- 62-75(80)88-68-72(93-76(81)63-59-55-51-47-42-28-24-20-16-12-8-4)69-91-95(83,84)8 9-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-27-23-19-15-11- 7-3)94-77(82)64-60-56-52-48-44-40-37-32-30-26-22-18-14-10-6-2/h10,14,19-26,31-33 ,35-37,39,43,50,54,71-73,78H,5-9,11-13,15-18,27-30,34,38,40-42,44-49,51-53,55-70 H2,1-4H3,(H,83,84)(H,85,86)/b14-10-,23-19-,24-20-,25-21-,26-22-,33-31-,36-35-,37 -32-,43-39-,54-50-/t71-,72-,73-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O )(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/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)