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	LMGP10059AB4
Common Name	LPA(26:1(5Z)/0:0)
Systematic Name	1-(5Z-hexacosenoyl)-sn-glycero-3-phosphate
Synonyms	-
Exact Mass	548.3842 (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	C29H57O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Monoacylglycerophosphates [GP1005]
PubChem Compound ID (CID)	-
InChIKey	CJQUFXXJNLMFMC-OUSKNELLSA-N
InChI	InChI=1S/C29H57O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23- 24-25-29(31)35-26-28(30)27-36-37(32,33)34/h21-22,28,30H,2-20,23-27H2,1H3,(H2,32, 33,34)/b22-21-/t28-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(O)COC(CCC/C=CCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)