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	LMGP03029A6Q
Common Name	PS(O-22:1(11Z)/15:0)
Systematic Name	1-(11Z-docosenyl)-2-pentadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-37:1); PS(O-22:1/15:0)
Exact Mass	789.5884 (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	C43H84NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	IAUUYGYPJQAZRS-LEDBUAEDSA-N
InChI	InChI=1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-3 6-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-16-14- 12-10-8-6-4-2/h19-20,40-41H,3-18,21-39,44H2,1-2H3,(H,46,47)(H,48,49)/b20-19-/t40 -,41+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCCC CCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)