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	LMGP03020043
Common Name	PS(O-20:0/14:0)
Systematic Name	1-eicosyl-2-tetradecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-34:0); PS(O-20:0/14:0)
Exact Mass	749.5571 (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	C40H80NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	FQGGGDDJZMNTTN-AMAPPZPBSA-N
InChI	InChI=1S/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-3 4-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6 -4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/t37-,38+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC) (=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 42   van der Waals Molecular Volume 805.22 Topological Polar Surface Area 154.61 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 13.09 Molar Refractivity 210.74