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	LMGP12019HI6
Common Name	CL(1'-[14:1(9Z)/18:3(6Z,9Z,12Z)],3'-[14:0/18:2(9Z,12Z)])
Systematic Name	1'-[1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho], 3'-[1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(64:6); CL(14:0_14:1_18:2_18:3)
Exact Mass	1340.8783 (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	C73H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	JDJPPPJSTYJFGH-MYAWLLONSA-N
InChI	InChI=1S/C73H130O17P2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-51-55-59-72(77)89- 68(63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)6 2-86-92(81,82)88-66-69(64-84-71(76)58-54-50-46-42-38-28-24-20-16-12-8-4)90-73(78 )60-56-52-48-44-40-36-34-32-30-26-22-18-14-10-6-2/h19,21-23,25-26,31-34,39,43,67 -69,74H,5-18,20,24,27-30,35-38,40-42,44-66H2,1-4H3,(H,79,80)(H,81,82)/b23-19-,25 -21-,26-22-,33-31-,34-32-,43-39-/t67-,68-,69-/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)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(O)= O)=O
MS Spectra	-
Status	Active (generated by computational methods)