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	LMGP03030029
Common Name	PS(P-18:0/13:0)
Systematic Name	1-(1Z-octadecenyl)-2-tridecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(P-31:0); PS(P-18:0/13:0)
Exact Mass	705.4945 (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	C37H72NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	HBYGQNJDLHFZEB-JZZOTRAMSA-N
InChI	InChI=1S/C37H72NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-44-31-34(3 2-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h28, 30,34-35H,3-27,29,31-33,38H2,1-2H3,(H,40,41)(H,42,43)/b30-28-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC) (=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 750.68 Topological Polar Surface Area 154.61 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 11.75 Molar Refractivity 196.06