Structure database (LMSD)

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LM IDLMFA04030005
Common NameAT-Resolvin D1
Systematic Name7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
SynonymsAT-RvD1
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 CID16126783
CHEBI ID138179
CAYMAN ID13060
InChIKeyOIWTWACQMDFHJG-BJEBZIPWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1
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SMILES
C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O
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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