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	LMGP12019QS3
Common Name	CL(1'-[16:1(9Z)/16:0],3'-[18:2(9Z,12Z)/14:0])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,12Z- octadecadienoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:3); CL(14:0_16:0_16:1_18:2)
Exact Mass	1346.9253 (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	C73H136O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	OMDOJFLFGQKXHJ-NNUNALMQSA-N
InChI	InChI=1S/C73H136O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84- 63-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)6 2-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)64-83 -70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h21,25-26,30,32-33,67-69,74H,5 -20,22-24,27-29,31,34-66H2,1-4H3,(H,79,80)(H,81,82)/b25-21-,30-26-,33-32-/t67-,6 8+,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)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)