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	LMGP01019BTP
Common Name	PC(18:2(2E,4E)/13:0)
Systematic Name	1-(2E,4E-octadecadienoyl)-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(31:2); PC(13:0_18:2)
Exact Mass	715.5152 (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	C39H74NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	AJBRTALASGRHQU-FDMKGMKXSA-N
InChI	InChI=1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35 -37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h 25,27,29,31,37H,6-24,26,28,30,32-36H2,1-5H3/b27-25+,31-29+/t37-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(/C=C/C=C/CCCCCCCCC CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)