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	LMGP12019AUY
Common Name	CL(1'-[14:0/16:0],3'-[14:1(9Z)/16:1(9Z)])
Systematic Name	1'-[1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(60:2); CL(14:0_14:1_16:0_16:1)
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	XOCQEZRCUDYFBX-YKNGEQAQSA-N
InChI	InChI=1S/C69H130O17P2/c1-5-9-13-17-21-25-29-31-35-39-43-47-51-55-68(73)85-64(59- 79-66(71)53-49-45-41-37-33-27-23-19-15-11-7-3)61-83-87(75,76)81-57-63(70)58-82-8 8(77,78)84-62-65(60-80-67(72)54-50-46-42-38-34-28-24-20-16-12-8-4)86-69(74)56-52 -48-44-40-36-32-30-26-22-18-14-10-6-2/h19,23,25,29,63-65,70H,5-18,20-22,24,26-28 ,30-62H2,1-4H3,(H,75,76)(H,77,78)/b23-19-,29-25-/t63-,64+,65+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(O C[C@]([H])(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)