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	LMGP03029AQI
Common Name	PS(O-18:1(9Z)/13:0)
Systematic Name	1-(9Z-octadecenyl)-2-tridecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-31:1); PS(O-18:1/13:0)
Exact Mass	705.4945 (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	C37H72NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	GQGZOBNDDLIJMC-ZZURSVERSA-N
InChI	InChI=1S/C37H72NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-44-31-34(3 2-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h16- 17,34-35H,3-15,18-33,38H2,1-2H3,(H,40,41)(H,42,43)/b17-16-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCC) (=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)