Structure Database (LMSD)

Common Name
PCTR3
Systematic Name
16R-(S-cysteinyl)-17S-hydroxy-4Z,7Z,10Z,12E,14E,19Z-docosahexaenoic acid
Synonyms
  • Protectin Conjugates in Tissue Regeneration 3
LM ID
LMFA04040006
Formula
C25H37NO5S
Exact Mass
Calculate m/z
463.239246
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Protectins [FA0404]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Total synthesis of pro-resolving and tissue-regenerative Protectin sulfido-conjugates,
Tetrahedron Letts, 2015

String Representations

InChiKey (Click to copy)
GFHRZNBJDWPKHL-FIIKIIMFSA-N
InChi (Click to copy)
InChI=1S/C25H37NO5S/c1-2-3-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-10-8-6-4-5-7-9-11-13-16-19-24(28)29/h3,5-8,10-15,18,21-23,27H,2,4,9,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t21-,22-,23+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N)[C@@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
132562748

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 493.40
Topological Polar Surface Area 120.85
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.79
Molar Refractivity 135.74

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Created at
21st Sep 2020
Updated at
21st Sep 2020