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	LMGP03059ABC
Common Name	LPS(20:1(13E)/0:0)
Systematic Name	1-(13E-eicosenoyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	551.3223 (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	C26H50NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoacylglycerophosphoserines [GP0305]
PubChem Compound ID (CID)	-
InChIKey	RDSKMSDADJASAR-NUWUQSLWSA-N
InChI	InChI=1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20 -23(28)21-35-37(32,33)36-22-24(27)26(30)31/h7-8,23-24,28H,2-6,9-22,27H2,1H3,(H,3 0,31)(H,32,33)/b8-7+/t23-,24+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)COC(CCCCCCCCCCC/C=C/CCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)