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	LMGP03079AAB
Common Name	LPS(P-16:0/0:0)
Systematic Name	1-(1Z-hexadecenyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	481.2805 (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	C22H44NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1Z-alkenylglycerophosphoserines [GP0307]
PubChem Compound ID (CID)	-
InChIKey	NHHCXOCBELHLLQ-GOEKCXRKSA-N
InChI	InChI=1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32 (27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27, 28)/b16-15-/t20-,21+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)CO/C=CCCCCCCCCCCCCCC)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)