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	LMGP20049ABT
Common Name	PS(10:0/7:1(5E)(4Ke,7Ke))
Systematic Name	1-decanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(17:1(Ke2)); PS(10:0/7:1(Ke2))
Exact Mass	551.2132 (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	C23H38NO12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	TWTFJDRSHYTNPX-FBWYZNFGSA-N
InChI	InChI=1S/C23H38NO12P/c1-2-3-4-5-6-7-8-11-21(27)33-15-19(36-22(28)13-12-18(26)10- 9-14-25)16-34-37(31,32)35-17-20(24)23(29)30/h9-10,14,19-20H,2-8,11-13,15-17,24H2 ,1H3,(H,29,30)(H,31,32)/b10-9+/t19-,20+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCCCCCC)=O)(=O) O
MS Spectra	-
Status	Active (generated by computational methods)