17(R)-Protectin D1
PubChem CID
71508666
Structure
Molecular Formula
Synonyms
- 17(R)-Protectin D1
- 1365694-03-6
- AT-NPD1
- AT-PD1
- AT-(NPD1/PD1)
Molecular Weight
360.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-06-10
- Modify:2025-01-11
Description
Aspirin-triggered protectin D1 is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).
Chemical Structure Depiction
(4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CRDZYJSQHCXHEG-HBMALMRFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC/C=C\C[C@H](/C=C\C=C\C=C\[C@@H](C/C=C\C/C=C\CCC(=O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H32O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 17(R)-Protectin D1
- 1365694-03-6
- AT-NPD1
- AT-PD1
- AT-(NPD1/PD1)
- aspirin-triggered protectin D1
- SCHEMBL14822003
- CHEBI:140202
- aspirin-triggered neuroprotectin D1
- AKOS040755006
- PD150490
- Q60998647
- (4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosahexaenoic acid
- 10(R),17(R)-dihydroxydocosa-4Z,7Z,11E,13E,15Z,19Z-hexaenoic acid
- (4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
360.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
360.23005950 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
360.23005950 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
524
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CRDZYJSQHCXHEG-HBMALMRFSA-N
- ChEBIAspirin-triggered protectin D1https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140202
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidataaspirin-triggered protectin D1https://www.wikidata.org/wiki/Q60998647
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394027119https://pubchem.ncbi.nlm.nih.gov/substance/394027119
CONTENTS