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	LMGP20079AA1
Common Name	PA(10:0/20:4(5Z,8Z,10E,14Z)(12Ke))
Systematic Name	1-decanoyl-2-(12-Oxo-ETE)-sn-glycero-3-phosphate
Synonyms	PA(30:4(Ke)); PA(10:0/20:4(Ke))
Exact Mass	626.3584 (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	C33H55O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	PFEDQPOFVOIVGW-KCNNAXIZSA-N
InChI	InChI=1S/C33H55O9P/c1-3-5-7-9-13-18-22-26-32(35)40-28-31(29-41-43(37,38)39)42-33 (36)27-23-19-15-12-11-14-17-21-25-30(34)24-20-16-10-8-6-4-2/h12,14-17,20-21,25,3 1H,3-11,13,18-19,22-24,26-29H2,1-2H3,(H2,37,38,39)/b15-12-,17-14-,20-16-,25-21+/ t31-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C=C\C(=O)C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)