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	LMGP03039ATN
Common Name	PS(P-20:1(9Z)/18:4(9E,11E,13E,15E))
Systematic Name	1-(1Z,9Z-eicosadienyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(P-38:5); PS(P-20:1/18:4)
Exact Mass	793.5258 (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	C44H76NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	JIMRBNAEFVAMNB-IYVQRQEBSA-N
InChI	InChI=1S/C44H76NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-51-3 8-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-22-18-16- 14-12-10-8-6-4-2/h6,8,10,12,14,16,18,20-22,35,37,41-42H,3-5,7,9,11,13,15,17,19,2 3-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b8-6+,12-10+,16-14+,21-20-,22-18+,37 -35-/t41-,42+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)CO/C=C\CCC CCC/C=C\CCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)