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	LMGP03059AD6
Common Name	LPS(0:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name	2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	571.2910 (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	C28H46NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoacylglycerophosphoserines [GP0305]
PubChem Compound ID (CID)	-
InChIKey	HQZOKSONSBQGLW-GIOASMQISA-N
InChI	InChI=1S/C28H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31 )38-25(22-30)23-36-39(34,35)37-24-26(29)28(32)33/h3-4,6-7,9-10,12-13,15-16,25-26 ,30H,2,5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15 -/t25-,26+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)CO)(= O)O
MS Spectra	-
Status	Active (generated by computational methods)