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	LMGP03029ABS
Common Name	PS(O-14:0/22:2(13Z,16Z))
Systematic Name	1-tetradecyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(O-36:2); PS(O-14:0/22:2)
Exact Mass	773.5571 (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	C42H80NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	PGBDODAIGSXLOC-RAZLNGTHSA-N
InChI	InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-4 1(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-16-14-12- 10-8-6-4-2/h11,13,17-18,39-40H,3-10,12,14-16,19-38,43H2,1-2H3,(H,45,46)(H,47,48) /b13-11-,18-17-/t39-,40+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCC CCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)