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	LMGP20049AAS
Common Name	PS(10:0/18:2(9Z,15Z)(12OH[R]))
Systematic Name	1-decanoyl-2-(12R-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	OJXUIBNFHMERAY-SXHSRGHWSA-N
InChI	InChI=1S/C34H62NO11P/c1-3-5-7-9-12-16-20-24-32(37)43-26-30(27-44-47(41,42)45-28- 31(35)34(39)40)46-33(38)25-21-17-14-11-10-13-15-19-23-29(36)22-18-8-6-4-2/h6,8,1 5,19,29-31,36H,3-5,7,9-14,16-18,20-28,35H2,1-2H3,(H,39,40)(H,41,42)/b8-6-,19-15- /t29-,30-,31+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)=O)COC(CC CCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)