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	LMGP03010648
Common Name	PS(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(32:5); PS(12:0_20:5)
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	FBWAVIDBZKJEKS-FHPNQFJXSA-N
InChI	InChI=1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(40) 46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-21-12-10-8-6-4 -2/h5,7,11,13,15-16,18-19,22-23,34-35H,3-4,6,8-10,12,14,17,20-21,24-33,39H2,1-2H 3,(H,42,43)(H,44,45)/b7-5-,13-11-,16-15-,19-18-,23-22-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=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 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 763.57 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.43 Molar Refractivity 200.69