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	LMGP10029AIM
Common Name	PA(O-16:1(11Z)/21:0)
Systematic Name	1-(11Z-hexadecenyl)-2-heneicosanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-37:1); PA(O-16:1/21:0)
Exact Mass	702.5563 (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	C40H79O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	ZZQNKFMFJOWFGM-IQEWKVFESA-N
InChI	InChI=1S/C40H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-40(41 )47-39(38-46-48(42,43)44)37-45-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10,1 2,39H,3-9,11,13-38H2,1-2H3,(H2,42,43,44)/b12-10-/t39-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)