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	LMGP10019C1G
Common Name	PA(20:3(8Z,11Z,14Z)/11:0)
Systematic Name	1-(8Z,11Z,14Z-eicosatrienoyl)-2-undecanoyl-sn-glycero-3-phosphate
Synonyms	PA(31:3); PA(11:0_20:3)
Exact Mass	628.4104 (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	C34H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	PDSAUHPPJDRORN-ISKAQLMNSA-N
InChI	InChI=1S/C34H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(35)40 -30-32(31-41-43(37,38)39)42-34(36)29-27-25-22-12-10-8-6-4-2/h11,13,15-16,18-19,3 2H,3-10,12,14,17,20-31H2,1-2H3,(H2,37,38,39)/b13-11-,16-15-,19-18-/t32-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)