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	LMGP12019C29
Common Name	CL(1'-[14:0/20:1(11Z)],3'-[14:1(9Z)/18:2(9Z,12Z)])
Systematic Name	1'-[1-tetradecanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:4); CL(14:0_14:1_18:2_20:1)
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	NADBWLNYEVYGHB-OTFOMJAYSA-N
InChI	InChI=1S/C75H138O17P2/c1-5-9-13-17-21-25-29-31-33-34-36-38-42-46-50-54-58-62-75( 80)92-71(66-86-73(78)60-56-52-48-44-40-28-24-20-16-12-8-4)68-90-94(83,84)88-64-6 9(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-47-43-39-27-23-19-15-11-7-3)91 -74(79)61-57-53-49-45-41-37-35-32-30-26-22-18-14-10-6-2/h19,22-23,26,31-33,35,69 -71,76H,5-18,20-21,24-25,27-30,34,36-68H2,1-4H3,(H,81,82)(H,83,84)/b23-19-,26-22 -,33-31-,35-32-/t69-,70+,71+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H ])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)