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	LMGP03039DE2
Common Name	PS(P-14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(P-36:6); PS(P-14:0/22:6)
Exact Mass	763.4788 (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	C42H70NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	FVQUDOGBFAZWJO-VYUCHDSYSA-N
InChI	InChI=1S/C42H70NO9P/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/h5,7,11,13,17-18,20-21,23-24,28,30,33,35,39-40H,3-4,6,8-10,12,14-16,1 9,22,25-27,29,31-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,18-17-,2 1-20-,24-23-,30-28-,35-33-/t39-,40+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC) =O)CO/C=C\CCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)