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	LMGP03059AA7
Common Name	LPS(18:4(9E,11E,13E,15E)/0:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	517.2441 (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	C24H40NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoacylglycerophosphoserines [GP0305]
PubChem Compound ID (CID)	-
InChIKey	CYPIYHNDKGCPHL-ZIZFYHLASA-N
InChI	InChI=1S/C24H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26 )19-33-35(30,31)34-20-22(25)24(28)29/h3-10,21-22,26H,2,11-20,25H2,1H3,(H,28,29)( H,30,31)/b4-3+,6-5+,8-7+,10-9+/t21-,22+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)COC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)