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	LMGP12019A4R
Common Name	CL(1'-[14:0/16:1(9Z)],3'-[14:0/22:1(13Z)])
Systematic Name	1'-[1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho],3'-[1- tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:2); CL(14:0_14:0_16:1_22:1)
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	DKCPNHULMYGRAK-AUTORXDLSA-N
InChI	InChI=1S/C75H142O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-38-42-46-50-54-58- 62-75(80)92-71(66-86-73(78)60-56-52-48-44-40-28-24-20-16-12-8-4)68-90-94(83,84)8 8-64-69(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-47-43-39-27-23-19-15-11- 7-3)91-74(79)61-57-53-49-45-41-37-30-26-22-18-14-10-6-2/h26,30-32,69-71,76H,5-25 ,27-29,33-68H2,1-4H3,(H,81,82)(H,83,84)/b30-26-,32-31-/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])CO P(OC[C@]([H])(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)