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	LMGP03039ADF
Common Name	PS(P-16:1(11Z)/18:3(6Z,9Z,12Z))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(P-34:4); PS(P-16:1/18:3)
Exact Mass	739.4788 (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	C40H70NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	KADPRCOZESRPNN-PTFHPIMGSA-N
InChI	InChI=1S/C40H70NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(3 5-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6 -4-2/h10-13,17,19,22,24,31,33,37-38H,3-9,14-16,18,20-21,23,25-30,32,34-36,41H2,1 -2H3,(H,43,44)(H,45,46)/b12-10-,13-11-,19-17-,24-22-,33-31-/t37-,38+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCC CCCCC/C=C\CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)