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	LMGP1201BNQK
Common Name	CL(1'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0],3'-[14:0/16:0])
Systematic Name	1'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-tetradecanoyl-sn-glycero-3- phospho],3'-[1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:6); CL(14:0_14:0_16:0_22:6)
Exact Mass	1368.9096 (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	C75H134O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	YCDMRUIGKGGICB-LAUKZUCRSA-N
InChI	InChI=1S/C75H134O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-38-41-44-48-52-56- 60-73(78)86-66-70(91-74(79)61-57-53-49-45-40-28-24-20-16-12-8-4)67-89-93(81,82)8 7-63-69(76)64-88-94(83,84)90-68-71(65-85-72(77)59-55-51-47-43-39-27-23-19-15-11- 7-3)92-75(80)62-58-54-50-46-42-37-30-26-22-18-14-10-6-2/h9,13,21,25,31-32,34-35, 38,41,48,52,69-71,76H,5-8,10-12,14-20,22-24,26-30,33,36-37,39-40,42-47,49-51,53- 68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,25-21-,32-31-,35-34-,41-38-,52-48-/t69-,70- ,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CC/C=C\C/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)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O )=O)=O
MS Spectra	-
Status	Active (generated by computational methods)