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	LMGP03010144
Common Name	PS(15:0/17:2(9Z,12Z))
Systematic Name	1-pentadecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(32:2); PS(15:0_17:2)
Exact Mass	731.4737 (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	C38H70NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	XVQMEDCHNWKAGP-WIKBMPJXSA-N
InChI	InChI=1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(41)49-34(32- 47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-16-14-12-10-8-6-4 -2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b11-9- ,17-15-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCC CCCC)=O)(=O)O
MS Spectra	View MoNA 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 38   van der Waals Molecular Volume 771.49 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.10 Molar Refractivity 200.97