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	LMGP10039DDG
Common Name	PA(P-14:0/11:0)
Systematic Name	1-(1Z-tetradecenyl)-2-undecanoyl-sn-glycero-3-phosphate
Synonyms	PA(P-25:0); PA(P-14:0/11:0)
Exact Mass	534.3685 (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	C28H55O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
PubChem Compound ID (CID)	-
InChIKey	NLNZXANVPQUYSO-SWSAWGRSSA-N
InChI	InChI=1S/C28H55O7P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-33-25-27(26-34-36(30,31 )32)35-28(29)23-21-19-17-12-10-8-6-4-2/h22,24,27H,3-21,23,25-26H2,1-2H3,(H2,30,3 1,32)/b24-22-/t27-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)