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	LMGP12019HJA
Common Name	CL(1'-[14:1(9Z)/18:3(6Z,9Z,12Z)],3'-[14:0/20:1(11Z)])
Systematic Name	1'-[1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho], 3'-[1-tetradecanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:5); CL(14:0_14:1_18:3_20:1)
Exact Mass	1370.9253 (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	C75H136O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	GYKQNPCJOUAOBC-FQBBHAECSA-N
InChI	InChI=1S/C75H136O17P2/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)60-56-52-48-44-40-28-24-20-16-12-8-4)68-90-94(83,84)88-64-6 9(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-47-43-39-27-23-19-15-11-7-3)91 -74(79)61-57-53-49-45-41-37-35-32-30-26-22-18-14-10-6-2/h19,22-23,26,31-33,35,41 ,45,69-71,76H,5-18,20-21,24-25,27-30,34,36-40,42-44,46-68H2,1-4H3,(H,81,82)(H,83 ,84)/b23-19-,26-22-,33-31-,35-32-,45-41-/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OC[C@ ](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O )=O
MS Spectra	-
Status	Active (generated by computational methods)