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	LMGP10019DQT
Common Name	PA(22:2(13Z,16Z)/11:0)
Systematic Name	1-(13Z,16Z-docosadienoyl)-2-undecanoyl-sn-glycero-3-phosphate
Synonyms	PA(33:2); PA(11:0_22:2)
Exact Mass	658.4574 (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	C36H67O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	PMSUOITULXCWCQ-DHHMTBQOSA-N
InChI	InChI=1S/C36H67O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30-35 (37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-24-12-10-8-6-4-2/h11,13,15-16,3 4H,3-10,12,14,17-33H2,1-2H3,(H2,39,40,41)/b13-11-,16-15-/t34-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)