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	LMGP03019DXP
Common Name	PS(22:5(7Z,10Z,13Z,16Z,19Z)/10:0)
Systematic Name	1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-decanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(32:5); PS(10:0_22:5)
Exact Mass	725.4268 (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	C38H64NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	CJAFKCWSSVZXHO-WIXQTARHSA-N
InChI	InChI=1S/C38H64NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29- 36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-23-10-8-6-4 -2/h5,7,11-12,14-15,17-18,20-21,34-35H,3-4,6,8-10,13,16,19,22-33,39H2,1-2H3,(H,4 2,43)(H,44,45)/b7-5-,12-11-,15-14-,18-17-,21-20-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C /C=C\C/C=C\CC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)