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	LMGP03010208
Common Name	PS(16:1(9Z)/17:0)
Systematic Name	1-(9Z-hexadecenoyl)-2-heptadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(33:1); PS(16:1_17:0)
Exact Mass	747.5050 (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	C39H74NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	GWQLJJREXQKCKO-LGSBWPKCSA-N
InChI	InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)50-35(33- 48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-18-16-14-12-10-8- 6-4-2/h14,16,35-36H,3-13,15,17-34,40H2,1-2H3,(H,43,44)(H,45,46)/b16-14-/t35-,36+ /m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC CC)=O)(=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 40   van der Waals Molecular Volume 791.43 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.71 Molar Refractivity 205.68