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	LMGP12019VRH
Common Name	CL(1'-[18:0/14:1(9Z)],3'-[16:0/14:0])
Systematic Name	1'-[1-octadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3'-[1- hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(62:1); CL(14:0_14:1_16:0_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	QQVOYKVOYOMVFA-TVMGTFMWSA-N
InChI	InChI=1S/C71H136O17P2/c1-5-9-13-17-21-25-29-31-32-34-38-40-44-48-52-56-69(74)82- 62-67(88-71(76)58-54-50-46-42-36-28-24-20-16-12-8-4)64-86-90(79,80)84-60-65(72)5 9-83-89(77,78)85-63-66(87-70(75)57-53-49-45-41-35-27-23-19-15-11-7-3)61-81-68(73 )55-51-47-43-39-37-33-30-26-22-18-14-10-6-2/h20,24,65-67,72H,5-19,21-23,25-64H2, 1-4H3,(H,77,78)(H,79,80)/b24-20-/t65-,66+,67+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCCC)=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)