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	LMGP10039DDI
Common Name	PA(P-14:0/13:0)
Systematic Name	1-(1Z-tetradecenyl)-2-tridecanoyl-sn-glycero-3-phosphate
Synonyms	PA(P-27:0); PA(P-14:0/13:0)
Exact Mass	562.3998 (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	C30H59O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
PubChem Compound ID (CID)	-
InChIKey	LAUUVRRHQMHMRW-HDYXMGCPSA-N
InChI	InChI=1S/C30H59O7P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-35-27-29(28-36-38(32,33 )34)37-30(31)25-23-21-19-17-14-12-10-8-6-4-2/h24,26,29H,3-23,25,27-28H2,1-2H3,(H 2,32,33,34)/b26-24-/t29-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)