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	LMGP12019LS7
Common Name	CL(1'-[16:0/16:1(9Z)],3'-[18:3(6Z,9Z,12Z)/16:1(9Z)])
Systematic Name	1'-[1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho],3'-[1-(6Z,9Z,12Z- octadecatrienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:5); CL(16:0_16:1_16:1_18:3)
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	MGKLYXXNYQTKIZ-SSPSTJQKSA-N
InChI	InChI=1S/C75H136O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86- 66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-6 9(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3 )65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h21,25,27-28,31-34,40,44 ,69-71,76H,5-20,22-24,26,29-30,35-39,41-43,45-68H2,1-4H3,(H,81,82)(H,83,84)/b25- 21-,31-27-,32-28-,34-33-,44-40-/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H]) COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(O)=O )=O
MS Spectra	-
Status	Active (generated by computational methods)