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	LMGP03059AAN
Common Name	LPS(17:2(9Z,12Z)/0:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	507.2597 (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	C23H42NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoacylglycerophosphoserines [GP0305]
PubChem Compound ID (CID)	-
InChIKey	MROAHXOXGSRKRS-KJETWVFCSA-N
InChI	InChI=1S/C23H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18 -32-34(29,30)33-19-21(24)23(27)28/h5-6,8-9,20-21,25H,2-4,7,10-19,24H2,1H3,(H,27, 28)(H,29,30)/b6-5-,9-8-/t20-,21+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)