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	LMGP12019FRH
Common Name	CL(1'-[14:1(9Z)/14:0],3'-[20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)])
Systematic Name	1'-[1-(9Z-tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho],3'-[1-2-di-(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	SYEPNWKJCFDBPV-LAOLRUQCSA-N
InChI	InChI=1S/C77H128O17P2/c1-5-9-13-17-21-25-29-31-33-35-37-39-43-46-50-54-58-62-75( 80)88-68-73(94-77(82)64-60-56-52-48-44-40-38-36-34-32-30-26-22-18-14-10-6-2)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/h9-10,13-14,19,21- 23,25-26,31-34,37-40,46,48,50,52,71-73,78H,5-8,11-12,15-18,20,24,27-30,35-36,41- 45,47,49,51,53-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,23-19-,25-21-,26-22-, 33-31-,34-32-,39-37-,40-38-,50-46-,52-48-/t71-,72-,73-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=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)CCC/C=C\C/C=C\C/C=C\ C/C=C\C/C=C\CC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)