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	LMGP03010651
Common Name	PS(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(34:6); PS(14:1_20:5)
Exact Mass	751.4424 (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	C40H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	ODPTYZUWFNKQBT-CNRZZVPBSA-N
InChI	InChI=1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42) 48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10 -8-6-4-2/h5,7,10-13,16-17,19-20,23,25,36-37H,3-4,6,8-9,14-15,18,21-22,24,26-35,4 1H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m 1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCC/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)
Calculated physicochemical properties (?):
Heavy Atoms 52 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 795.53 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.98 Molar Refractivity 209.83