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	LMGP1201ASAY
Common Name	CL(1'-[20:1(11Z)/14:1(9Z)],3'-[16:1(9Z)/14:0])
Systematic Name	1'-[1-(11Z-eicosenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3'-[1-(9Z- hexadecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:3); CL(14:0_14:1_16:1_20:1)
Exact Mass	1346.9253 (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	C73H136O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	YTRWEMIHUYFPIL-ZRJQJZPSSA-N
InChI	InChI=1S/C73H136O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-36-40-42-46-50-54-58-71( 76)84-64-69(90-73(78)60-56-52-48-44-38-28-24-20-16-12-8-4)66-88-92(81,82)86-62-6 7(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-37-27-23-19-15-11-7-3)63-83 -70(75)57-53-49-45-41-39-35-30-26-22-18-14-10-6-2/h20,24,26,30-32,67-69,74H,5-19 ,21-23,25,27-29,33-66H2,1-4H3,(H,79,80)(H,81,82)/b24-20-,30-26-,32-31-/t67-,68+, 69+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(O)(OC[C@](O) ([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)