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	LMGP03010207
Common Name	PS(16:1(9Z)/16:0)
Systematic Name	1-(9Z-hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(32:1); PS(16:0_16:1)
Exact Mass	733.4894 (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	C38H72NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	YQBIRCWGTRXVEA-NUZFNMCPSA-N
InChI	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32- 47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4 -2/h13,15,34-35H,3-12,14,16-33,39H2,1-2H3,(H,42,43)(H,44,45)/b15-13-/t34-,35+/m1 /s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC C)=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 39   van der Waals Molecular Volume 774.13 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.32 Molar Refractivity 201.07