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	LMGP03079AAK
Common Name	LPS(P-22:0/0:0)
Systematic Name	1-(1Z-docosenyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	565.3744 (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	C28H56NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1Z-alkenylglycerophosphoserines [GP0307]
PubChem Compound ID (CID)	-
InChIKey	ASFQKIIWDFIUKD-CWIOHWCZSA-N
InChI	InChI=1S/C28H56NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35 -23-26(30)24-36-38(33,34)37-25-27(29)28(31)32/h21-22,26-27,30H,2-20,23-25,29H2,1 H3,(H,31,32)(H,33,34)/b22-21-/t26-,27+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)CO/C=CCCCCCCCCCCCCCCCCCCCC)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)