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	LMGP1201AD2O
Common Name	CL(1'-[18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)],3'-[14:1(9Z)/18:3(6Z,9Z,12Z)])
Systematic Name	1'-[1-2-di-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(68:10); CL(14:1_18:3_18:3_18:3)
Exact Mass	1388.8783 (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	C77H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	DMLJBUZCFVBAOG-LVGXCXOFSA-N
InChI	InChI=1S/C77H130O17P2/c1-5-9-13-17-21-25-29-32-35-38-42-46-50-54-58-62-75(80)88- 68-73(94-77(82)64-60-56-52-48-44-40-37-34-31-27-23-19-15-11-7-3)70-92-96(85,86)9 0-66-71(78)65-89-95(83,84)91-69-72(67-87-74(79)61-57-53-49-45-41-28-24-20-16-12- 8-4)93-76(81)63-59-55-51-47-43-39-36-33-30-26-22-18-14-10-6-2/h20-27,32-37,42-44 ,46-48,71-73,78H,5-19,28-31,38-41,45,49-70H2,1-4H3,(H,83,84)(H,85,86)/b24-20-,25 -21-,26-22-,27-23-,35-32-,36-33-,37-34-,46-42-,47-43-,48-44-/t71-,72+,73+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O )(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC CC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)