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	LMGP10019ADQ
Common Name	PA(11:0/20:2(5Z,8Z))
Systematic Name	1-undecanoyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(31:2); PA(11:0_20:2)
Exact Mass	630.4261 (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	C34H63O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	COBYJDRKRAKTAW-VSCKERHGSA-N
InChI	InChI=1S/C34H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-34(36)42 -32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-12-10-8-6-4-2/h18-19,21,23,32H,3-1 7,20,22,24-31H2,1-2H3,(H2,37,38,39)/b19-18-,23-21-/t32-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)