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	LMGP10019CR8
Common Name	PA(20:1(13Z)/11:0)
Systematic Name	1-(13Z-eicosenoyl)-2-undecanoyl-sn-glycero-3-phosphate
Synonyms	PA(31:1); PA(11:0_20:1)
Exact Mass	632.4417 (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	C34H65O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	BUFZWGIADSVOKC-UOKIUIRPSA-N
InChI	InChI=1S/C34H65O8P/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/h13-14,32H,3-12,15-3 1H2,1-2H3,(H2,37,38,39)/b14-13-/t32-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)