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	LMGP03039ADU
Common Name	PS(P-16:1(11Z)/20:4(5Z,8Z,10E,14Z))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(P-36:5); PS(P-16:1/20:4)
Exact Mass	765.4945 (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	C42H72NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	STQZKWFCWFLSJS-DFYJRSTGSA-N
InChI	InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)5 2-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12- 10-8-6-4-2/h10-13,19-22,26,28,33,35,39-40H,3-9,14-18,23-25,27,29-32,34,36-38,43H 2,1-2H3,(H,45,46)(H,47,48)/b12-10-,13-11-,20-19+,22-21-,28-26-,35-33-/t39-,40+/m 1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)CO/C=C \CCCCCCCC/C=C\CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)