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	LMGP10019AIF
Common Name	PA(13:0/20:4(5E,8E,11E,14E))
Systematic Name	1-tridecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphate
Synonyms	PA(33:4); PA(13:0_20:4)
Exact Mass	654.4261 (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	C36H63O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	SSJJEDCAOFKCQN-HDWQLEEYSA-N
InChI	InChI=1S/C36H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44 -34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,1 9-20,23,25,34H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H2,39,40,41)/b13-11+,17- 16+,20-19+,25-23+/t34-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)