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	LMGP03039ALU
Common Name	PS(P-18:1(9Z)/11:0)
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-undecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(P-29:1); PS(P-18:1/11:0)
Exact Mass	675.4475 (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	C35H66NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	FMQIMCCUVAASDY-YQFWXKTGSA-N
InChI	InChI=1S/C35H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-42-29-32(3 0-43-46(40,41)44-31-33(36)35(38)39)45-34(37)27-25-23-21-12-10-8-6-4-2/h15-16,26, 28,32-33H,3-14,17-25,27,29-31,36H2,1-2H3,(H,38,39)(H,40,41)/b16-15-,28-26-/t32-, 33+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC )(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)