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	LMGP12019KWI
Common Name	CL(1'-[16:0/14:0],3'-[16:0/18:0])
Systematic Name	1'-[1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho],3'-[1-hexadecanoyl-2- octadecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:0); CL(14:0_16:0_16:0_18:0)
Exact Mass	1352.9722 (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	C73H142O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	XIJOOPRUTJGVJD-SHBPMHELSA-N
InChI	InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-32-33-36-40-44-48-52-56-60-73(78)90- 69(64-84-71(76)58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)66-88-92(81,82)86-62-6 7(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)63-83 -70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79, 80)(H,81,82)/t67-,68-,69-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(O C[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)