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	LMGP1201AHKN
Common Name	CL(1'-[18:3(9Z,12Z,15Z)/14:0],3'-[20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)])
Systematic Name	1'-[1-(9Z,12Z,15Z-octadecatrienoyl)-2-tetradecanoyl-sn-glycero-3-phospho],3'- [1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3- phospho]-sn-glycerol
Synonyms	CL(66:9); CL(14:0_14:1_18:3_20:5)
Exact Mass	1362.8627 (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	C75H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	KLWXOLAPVQSBGG-YTCSEWSYSA-N
InChI	InChI=1S/C75H128O17P2/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/h9-10,13-14,20-22,24-26, 31-33,35-36,38,44,48,69-71,76H,5-8,11-12,15-19,23,27-30,34,37,39-43,45-47,49-68H 2,1-4H3,(H,81,82)(H,83,84)/b13-9-,14-10-,24-20-,25-21-,26-22-,33-31-,35-32-,38-3 6-,48-44-/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(O)(OC[C@](O )([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/ C=C\CC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)