resolvin D1   Click here for help

GtoPdb Ligand ID: 3934

Abbreviated name: RvD1
Synonyms: 7S,8R,17S‐trihydroxy‐4Z,9E,11E,13Z,15E,19Z‐docosahexaenoic acid
Immunopharmacology Ligand
Comment: This is a D (docosahexaenoic acid) series resolvin. There is some ambiguity in the literature and on online resources as to the exact stereochemistry of resolvin D1. The structure shown here is the same as that shown in the PubChem entry linked to above, while other common representations include CID 44251266 and CID 16061135.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 97.99
Molecular weight 376.22
XLogP 3.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O
Isomeric SMILES CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@@H]([C@H](C/C=C\CCC(=O)O)O)O)O
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-/m0/s1
InChI Key OIWTWACQMDFHJG-LDOXQWQISA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(4Z,7S,8S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
Synonyms Click here for help
7S,8R,17S‐trihydroxy‐4Z,9E,11E,13Z,15E,19Z‐docosahexaenoic acid
Database Links Click here for help
CAS Registry No. 872993-05-0 (source: Scifinder)
GtoPdb PubChem SID 178100762
PubChem CID 73755062
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