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	LMGP12019YS9
Common Name	CL(1'-[18:0/20:5(5Z,8Z,11Z,14Z,17Z)],3'-[14:1(9Z)/14:0])
Systematic Name	1'-[1-octadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phospho],3'-[1-(9Z-tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(66:6); CL(14:0_14:1_18:0_20:5)
Exact Mass	1368.9096 (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	C75H134O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	AYBVYYHRAKLBHB-BGYLDXETSA-N
InChI	InChI=1S/C75H134O17P2/c1-5-9-13-17-21-25-29-31-33-34-36-38-42-46-50-54-58-62-75( 80)92-71(66-86-73(78)60-56-52-48-44-41-37-35-32-30-26-22-18-14-10-6-2)68-90-94(8 3,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-40-28-24-20-16- 12-8-4)65-85-72(77)59-55-51-47-43-39-27-23-19-15-11-7-3/h9,13,19,21,23,25,31,33, 36,38,46,50,69-71,76H,5-8,10-12,14-18,20,22,24,26-30,32,34-35,37,39-45,47-49,51- 68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,23-19-,25-21-,33-31-,38-36-,50-46-/t69-,70+ ,71+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCC)=O) (O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O )=O)=O
MS Spectra	-
Status	Active (generated by computational methods)