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	LMGP10010280
Common Name	PA(17:2(9Z,12Z)/15:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-pentadecanoyl-sn-glycero-3-phosphate
Synonyms	PA(32:2); PA(15:0_17:2)
Exact Mass	644.4417 (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	C35H65O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	GPNCTOXTEHDVTB-VNSKSOGQSA-N
InChI	InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(36)41-31-33(32 -42-44(38,39)40)43-35(37)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,33H,3 -8,10,12-14,16,18-32H2,1-2H3,(H2,38,39,40)/b11-9-,17-15-/t33-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 693.65 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.26 Molar Refractivity 180.49