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	LMGP20019AAK
Common Name	PC(10:0/18:2(10E,12Z)(9OH[R]))
Systematic Name	1-decanoyl-2-(9R-HODE)-sn-glycero-3-phosphocholine
Synonyms	PC(28:2(OH)); PC(10:0/18:2(OH))
Exact Mass	689.4632 (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	C36H68NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	BSZOECAFJGUGLX-DYPBLTAMSA-N
InChI	InChI=1S/C36H68NO9P/c1-6-8-10-12-14-17-21-25-33(38)26-22-18-16-20-24-28-36(40)46 -34(32-45-47(41,42)44-30-29-37(3,4)5)31-43-35(39)27-23-19-15-13-11-9-7-2/h14,17, 21,25,33-34,38H,6-13,15-16,18-20,22-24,26-32H2,1-5H3/b17-14-,25-21+/t33-,34+/m0/ s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC[C@@H](O)/C=C/C=C\CCCCC)=O)COC( CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)