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	LMGP20049AAK
Common Name	PS(10:0/18:2(10E,12Z)(9OH[R]))
Systematic Name	1-decanoyl-2-(9R-HODE)-sn-glycero-3-phosphoserine
Synonyms	PS(28:2(OH)); PS(10:0/18:2(OH))
Exact Mass	691.4061 (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	C34H62NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	HRWOWSWIMFITBK-LRDACDRDSA-N
InChI	InChI=1S/C34H62NO11P/c1-3-5-7-9-11-14-18-22-29(36)23-19-15-13-17-21-25-33(38)46- 30(27-44-47(41,42)45-28-31(35)34(39)40)26-43-32(37)24-20-16-12-10-8-6-4-2/h11,14 ,18,22,29-31,36H,3-10,12-13,15-17,19-21,23-28,35H2,1-2H3,(H,39,40)(H,41,42)/b14- 11-,22-18+/t29-,30+,31-/m0/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC[C@@H](O)/C=C/C=C\CCCCC)=O)COC(CC CCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)