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	LMGP10010915
Common Name	PA(15:0/18:2(9Z,12Z))
Systematic Name	1-pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(33:2); PA(15:0_18:2)
Exact Mass	658.4574 (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	C36H67O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	NJIRKJKFJLKBRS-SSTSLOEUSA-N
InChI	InChI=1S/C36H67O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33 -43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,3 4H,3-10,12,14-16,19-33H2,1-2H3,(H2,39,40,41)/b13-11-,18-17-/t34-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 710.95 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.65 Molar Refractivity 185.11