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	LMGP12019Q9Z
Common Name	CL(1'-[16:1(9Z)/18:0],3'-[14:0/14:0])
Systematic Name	1'-[1-(9Z-hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho],3'-[1-2-di- tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(62:1); CL(14:0_14:0_16:1_18:0)
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	NTDYPEJBDBINNM-GXPDWZKBSA-N
InChI	InChI=1S/C71H136O17P2/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-71(76)88- 67(62-82-69(74)56-52-48-44-40-37-33-30-26-22-18-14-10-6-2)64-86-90(79,80)84-60-6 5(72)59-83-89(77,78)85-63-66(87-70(75)57-53-49-45-41-36-28-24-20-16-12-8-4)61-81 -68(73)55-51-47-43-39-35-27-23-19-15-11-7-3/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(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(O)(OC[C@](O)([H ])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)