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	LMGP10010816
Common Name	PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/12:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycero-3-phosphate
Synonyms	PA(34:6); PA(12:0_22:6)
Exact Mass	664.4104 (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	C37H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	GGJCZQMRISBFGO-CRRDHZNKSA-N
InChI	InChI=1S/C37H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36 (38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-23-12-10-8-6-4-2/h5,7,11,13, 15-16,18-19,21-22,25,27,35H,3-4,6,8-10,12,14,17,20,23-24,26,28-34H2,1-2H3,(H2,40 ,41,42)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-/t35-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C= C\CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 46 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 717.69 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.15 Molar Refractivity 189.35