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	LMGP1201AXBZ
Common Name	CL(1'-[20:4(5Z,8Z,11Z,14Z)/14:0],3'-[18:0/14:0])
Systematic Name	1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-tetradecanoyl-sn-glycero-3-phospho], 3'-[1-octadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:4); CL(14:0_14:0_18:0_20:4)
Exact Mass	1372.9409 (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	C75H138O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	QRDZZPYYIXPFHF-TYCQXSKUSA-N
InChI	InChI=1S/C75H138O17P2/c1-5-9-13-17-21-25-29-31-33-34-36-38-42-44-48-52-56-60-73( 78)86-66-71(92-75(80)62-58-54-50-46-40-28-24-20-16-12-8-4)68-90-94(83,84)88-64-6 9(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-27-23-19-15-11-7-3)65-85 -72(77)59-55-51-47-43-41-37-35-32-30-26-22-18-14-10-6-2/h21,25,31,33,36,38,44,48 ,69-71,76H,5-20,22-24,26-30,32,34-35,37,39-43,45-47,49-68H2,1-4H3,(H,81,82)(H,83 ,84)/b25-21-,33-31-,38-36-,48-44-/t69-,70+,71+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(O)(OC[ C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)