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	LMGP20019AAZ
Common Name	PC(10:0/20:4(5Z,7E,11Z,14Z)(9Ke))
Systematic Name	1-decanoyl-2-(9-Oxo-ETE)-sn-glycero-3-phosphocholine
Synonyms	PC(30:4(Ke)); PC(10:0/20:4(Ke))
Exact Mass	711.4475 (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	C38H66NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	QPJTYVQNVRLFTJ-JTGSWZKOSA-N
InChI	InChI=1S/C38H66NO9P/c1-6-8-10-12-14-15-17-19-23-27-35(40)28-24-20-18-22-26-30-38 (42)48-36(34-47-49(43,44)46-32-31-39(3,4)5)33-45-37(41)29-25-21-16-13-11-9-7-2/h 14-15,18-20,23-24,28,36H,6-13,16-17,21-22,25-27,29-34H2,1-5H3/b15-14-,20-18-,23- 19-,28-24+/t36-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCC)=O) COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)