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	LMGP20049EAE
Common Name	PS(33:0/2:0)
Systematic Name	1-tritriacontanoyl-2-acetyl-sn-glycero-3-phosphoserine
Synonyms	PS(35:0); PS(33:0/2:0)
Exact Mass	777.5520 (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	C41H80NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	MLTVWUPZQNRMNO-RGULYWFUSA-N
InChI	InChI=1S/C41H80NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23- 24-25-26-27-28-29-30-31-32-33-40(44)49-34-38(52-37(2)43)35-50-53(47,48)51-36-39( 42)41(45)46/h38-39H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)/t38-,39+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(C)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)