Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04030001
Common NameResolvin D2
Systematic Name7S,16R,17S-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoic acid
Synonyms-
Exact Mass
376.2250 (neutral)    Calculate m/z:
FormulaC22H32O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassResolvin Ds [FA0403]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 22:6;O3
PubChem CID11383310
KEGG IDC18179
HMDB IDHMDB02294
CHEBI ID81565
CAYMAN ID10007279
InChIKeyIKFAUGXNBOBQDM-XFMPMKITSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1
Click to highlight InChI
SMILES
C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CC)(=O)O
Click to highlight SMILES
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
414.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.32Molar
Refractivity
110.79