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	LMGP12019QQZ
Common Name	CL(1'-[16:1(9Z)/16:0],3'-[16:0/14:0])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1- hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(62:1); CL(14:0_16:0_16:0_16:1)
Exact Mass	1322.9253 (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	C71H136O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	HGHFOLOFTCITJU-GXPDWZKBSA-N
InChI	InChI=1S/C71H136O17P2/c1-5-9-13-17-21-25-29-32-36-39-43-47-51-55-68(73)81-61-66( 87-70(75)57-53-49-45-41-35-28-24-20-16-12-8-4)63-85-89(77,78)83-59-65(72)60-84-9 0(79,80)86-64-67(88-71(76)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)62-82-69(74 )56-52-48-44-40-37-33-30-26-22-18-14-10-6-2/h26,30,65-67,72H,5-25,27-29,31-64H2, 1-4H3,(H,77,78)(H,79,80)/b30-26-/t65-,66+,67+/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)CCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)