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	LMGP12019SN7
Common Name	CL(1'-[16:1(9Z)/20:0],3'-[14:0/16:1(9Z)])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-eicosanoyl-sn-glycero-3-phospho],3'-[1-tetradecanoyl- 2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:2); CL(14:0_16:1_16:1_20:0)
Exact Mass	1376.9722 (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	C75H142O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	XNJHAYMQTAIHIJ-QROSBQOQSA-N
InChI	InChI=1S/C75H142O17P2/c1-5-9-13-17-21-25-29-32-33-34-35-38-42-46-50-54-58-62-75( 80)92-71(66-86-73(78)60-56-52-48-44-40-36-30-26-22-18-14-10-6-2)68-90-94(83,84)8 8-64-69(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-47-43-39-28-24-20-16-12- 8-4)91-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h26-27,30-31,69-71,76H,5 -25,28-29,32-68H2,1-4H3,(H,81,82)(H,83,84)/b30-26-,31-27-/t69-,70+,71+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(O)(OC[C@](O)( [H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)