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	LMGP03029AKE
Common Name	PS(O-16:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(O-34:5); PS(O-16:1/18:4)
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-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	DSMIQQPJPDJGMA-QHLRTHMZSA-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/h5,7,11,13-14,16-17,19,22,24,37-38H,3-4,6,8-10,12,15,18,20-21,23,25-36,41H2 ,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,16-14-,19-17-,24-22-/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\C/C=C\CC)=O)COCCCCC CCC/C=C\CCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)