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	LMGP12019QQN
Common Name	CL(1'-[16:1(9Z)/16:0],3'-[14:1(9Z)/18:3(6Z,9Z,12Z)])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:5); CL(14:1_16:0_16:1_18:3)
Exact Mass	1342.8940 (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	C73H132O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	FZSRPZVIAPPNNT-DWMACAOJSA-N
InChI	InChI=1S/C73H132O17P2/c1-5-9-13-17-21-25-29-32-33-36-40-44-48-52-56-60-73(78)90- 68(63-83-70(75)57-53-49-45-41-37-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)6 2-86-92(81,82)88-66-69(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-84 -71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h20-21,24-26,30,32-33,40,44,67 -69,74H,5-19,22-23,27-29,31,34-39,41-43,45-66H2,1-4H3,(H,79,80)(H,81,82)/b24-20- ,25-21-,30-26-,33-32-,44-40-/t67-,68+,69+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(O)(OC[C@](O)([H]) COP(OC[C@]([H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)= O
MS Spectra	-
Status	Active (generated by computational methods)