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	LMGP03030041
Common Name	PS(P-18:0/18:3(6Z,9Z,12Z))
Systematic Name	1-(1Z-octadecenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(P-36:3); PS(P-18:0/18:3)
Exact Mass	769.5258 (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	C42H76NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	QESLPDRCHITMIM-ATNRKJKCSA-N
InChI	InChI=1S/C42H76NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(3 7-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12- 10-8-6-4-2/h12,14,18,20,24,26,33,35,39-40H,3-11,13,15-17,19,21-23,25,27-32,34,36 -38,43H2,1-2H3,(H,45,46)(H,47,48)/b14-12-,20-18-,26-24-,35-33-/t39-,40+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCC CCCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 829.26 Topological Polar Surface Area 154.61 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 13.03 Molar Refractivity 218.86