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	LMGP03039AE7
Common Name	PS(P-16:1(9Z)/17:0)
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-heptadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(P-33:1); PS(P-16:1/17:0)
Exact Mass	731.5101 (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	C39H74NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	GKGHYAUWAULUNJ-FEWCQHRXSA-N
InChI	InChI=1S/C39H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)49-36(34-4 7-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4- 2/h14,16,30,32,36-37H,3-13,15,17-29,31,33-35,40H2,1-2H3,(H,42,43)(H,44,45)/b16-1 4-,32-30-/t36-,37+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CC CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)