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	LMGP12019S88
Common Name	CL(1'-[16:1(9Z)/20:4(5Z,8Z,11Z,14Z)],3'-[16:0/14:0])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3- phospho],3'-[1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:5); CL(14:0_16:0_16:1_20:4)
Exact Mass	1370.9253 (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	C75H136O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	QAKCESOXDDVSPU-KPFJCNJOSA-N
InChI	InChI=1S/C75H136O17P2/c1-5-9-13-17-21-25-29-32-33-34-35-38-42-46-50-54-58-62-75( 80)92-71(66-86-73(78)60-56-52-48-44-41-37-31-27-23-19-15-11-7-3)68-90-94(83,84)8 8-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4 )65-85-72(77)59-55-51-47-43-40-36-30-26-22-18-14-10-6-2/h21,25,27,31-33,35,38,46 ,50,69-71,76H,5-20,22-24,26,28-30,34,36-37,39-45,47-49,51-68H2,1-4H3,(H,81,82)(H ,83,84)/b25-21-,31-27-,33-32-,38-35-,50-46-/t69-,70+,71+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(O )(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O )=O
MS Spectra	-
Status	Active (generated by computational methods)