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	LMGP1201A3H7
Common Name	CL(1'-[20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)],3'-[18:3(6Z,9Z,12Z)/14:1(9Z)])
Systematic Name	1'-[1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3- phospho],3'-[1-(6Z,9Z,12Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3- phospho]-sn-glycerol
Synonyms	CL(68:10); CL(14:1_16:1_18:3_20:5)
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	CKOSLCFJVFMQEH-XFJMEAAYSA-N
InChI	InChI=1S/C77H130O17P2/c1-5-9-13-17-21-25-29-32-34-35-37-40-43-46-50-54-58-62-75( 80)88-68-73(94-77(82)64-60-56-52-48-44-38-31-27-23-19-15-11-7-3)70-92-96(85,86)9 0-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4 )67-87-74(79)61-57-53-49-45-42-39-36-33-30-26-22-18-14-10-6-2/h9,13,20-22,24-27, 31-34,36-37,40,42,45-46,50,71-73,78H,5-8,10-12,14-19,23,28-30,35,38-39,41,43-44, 47-49,51-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,24-20-,25-21-,26-22-,31-27-,34-32- ,36-33-,40-37-,45-42-,50-46-/t71-,72+,73+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCC/C=C\C/C=C\C/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)CCCC/C=C\C/C=C\ C/C=C\CCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)