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	LMGP12019VG0
Common Name	CL(1'-[18:0/14:0],3'-[14:1(9Z)/16:1(9Z)])
Systematic Name	1'-[1-octadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(62:2); CL(14:0_14:1_16:1_18:0)
Exact Mass	1320.9096 (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	C71H134O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	ZQVNAAAKHAQONL-ABWGDXJZSA-N
InChI	InChI=1S/C71H134O17P2/c1-5-9-13-17-21-25-29-31-32-34-37-40-44-48-52-56-69(74)82- 62-66(87-70(75)57-53-49-45-41-36-28-24-20-16-12-8-4)63-85-89(77,78)83-59-65(72)6 0-84-90(79,80)86-64-67(61-81-68(73)55-51-47-43-39-35-27-23-19-15-11-7-3)88-71(76 )58-54-50-46-42-38-33-30-26-22-18-14-10-6-2/h19,23,26,30,65-67,72H,5-18,20-22,24 -25,27-29,31-64H2,1-4H3,(H,77,78)(H,79,80)/b23-19-,30-26-/t65-,66-,67-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP (OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)