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	LMGP01019ABG
Common Name	PC(10:0/20:3(5Z,8Z,11Z))
Systematic Name	1-decanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(30:3); PC(10:0_20:3)
Exact Mass	699.4839 (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	C38H70NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	KNAJFTMMPVSQLE-VRWJVXFASA-N
InChI	InChI=1S/C38H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(41 )47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-13-11-9-7-2/h17- 18,20-21,23,25,36H,6-16,19,22,24,26-35H2,1-5H3/b18-17-,21-20-,25-23-/t36-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CC CCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)