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	LMGP12019K6G
Common Name	CL(1'-[16:0/14:1(9Z)],3'-[16:0/14:1(9Z)])
Systematic Name	1',3'-bis-[1-hexadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(60:2); CL(14:1_14:1_16:0_16:0)
Exact Mass	1292.8783 (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	C69H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	LEIXTWVILVOWGQ-MFDAZMGSSA-N
InChI	InChI=1S/C69H130O17P2/c1-5-9-13-17-21-25-29-31-35-37-41-45-49-53-66(71)79-59-64( 85-68(73)55-51-47-43-39-33-27-23-19-15-11-7-3)61-83-87(75,76)81-57-63(70)58-82-8 8(77,78)84-62-65(86-69(74)56-52-48-44-40-34-28-24-20-16-12-8-4)60-80-67(72)54-50 -46-42-38-36-32-30-26-22-18-14-10-6-2/h19-20,23-24,63-65,70H,5-18,21-22,25-62H2, 1-4H3,(H,75,76)(H,77,78)/b23-19-,24-20-/t64-,65-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])CO P(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)