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	LMGP12019A6O
Common Name	CL(1'-[14:0/16:1(9Z)],3'-[18:0/18:3(6Z,9Z,12Z)])
Systematic Name	1'-[1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho],3'-[1- octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:4); CL(14:0_16:1_18:0_18:3)
Exact Mass	1372.9409 (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	C75H138O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	DISQWGVBZWWGLB-BJLGNUMFSA-N
InChI	InChI=1S/C75H138O17P2/c1-5-9-13-17-21-25-29-32-34-37-40-44-48-52-56-60-73(78)86- 66-71(92-75(80)62-58-54-50-46-42-38-35-33-30-26-22-18-14-10-6-2)68-90-94(83,84)8 8-64-69(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-47-43-39-28-24-20-16-12- 8-4)91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h22,26-27,31,33,35,42,46 ,69-71,76H,5-21,23-25,28-30,32,34,36-41,43-45,47-68H2,1-4H3,(H,81,82)(H,83,84)/b 26-22-,31-27-,35-33-,46-42-/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])CO P(OC[C@]([H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)