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	LMGP1201AXJY
Common Name	CL(1'-[20:4(5Z,8Z,11Z,14Z)/14:1(9Z)],3'-[14:0/16:0])
Systematic Name	1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3- phospho],3'-[1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:5); CL(14:0_14:1_16:0_20:4)
Exact Mass	1342.8940 (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	C73H132O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	YSXZIFDVGXZFGH-RJCJGFONSA-N
InChI	InChI=1S/C73H132O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-36-39-42-46-50-54-58-71( 76)84-64-68(89-72(77)59-55-51-47-43-38-28-24-20-16-12-8-4)65-87-91(79,80)85-61-6 7(74)62-86-92(81,82)88-66-69(63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3)90 -73(78)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2/h20-21,24-25,31-32,34,36,42,46 ,67-69,74H,5-19,22-23,26-30,33,35,37-41,43-45,47-66H2,1-4H3,(H,79,80)(H,81,82)/b 24-20-,25-21-,32-31-,36-34-,46-42-/t67-,68-,69-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=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)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O)= O
MS Spectra	-
Status	Active (generated by computational methods)