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	LMGP12019DMN
Common Name	CL(1'-[14:0/20:5(5Z,8Z,11Z,14Z,17Z)],3'-[14:0/14:1(9Z)])
Systematic Name	1'-[1-tetradecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phospho],3'-[1-tetradecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(62:6); CL(14:0_14:0_14:1_20:5)
Exact Mass	1312.8470 (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	C71H126O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	KBOFNMKJUBTCOW-MSHLTHTQSA-N
InChI	InChI=1S/C71H126O17P2/c1-5-9-13-17-21-25-29-30-31-32-33-34-38-42-46-50-54-58-71( 76)88-67(62-82-69(74)56-52-48-44-40-36-27-23-19-15-11-7-3)64-86-90(79,80)84-60-6 5(72)59-83-89(77,78)85-63-66(87-70(75)57-53-49-45-41-37-28-24-20-16-12-8-4)61-81 -68(73)55-51-47-43-39-35-26-22-18-14-10-6-2/h9,13,20-21,24-25,30-31,33-34,42,46, 65-67,72H,5-8,10-12,14-19,22-23,26-29,32,35-41,43-45,47-64H2,1-4H3,(H,77,78)(H,7 9,80)/b13-9-,24-20-,25-21-,31-30-,34-33-,46-42-/t65-,66+,67+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O)(O)( OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC)(O)=O) =O
MS Spectra	-
Status	Active (generated by computational methods)