Structure database (LMSD)

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LM IDLMFA04030016
Common NameRCTR3
Systematic Name8-(S-cysteinyl)-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
SynonymsResolvin Glutathione Conjugate in Tissue Regeneration 3; Resolvin Sulfido
Conjugate 3; 8S-cysteinyl resolvin D1
Exact Mass
479.2342 (neutral)    Calculate m/z:
FormulaC25H37NO6S
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassResolvin Ds [FA0403]
PubChem CID132503288
InChIKeyXNFVDGDQGGSJGD-MSOKZUNSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t20-,21-,22-,23+/m0/s1
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SMILES
C(CC/C=C\C[C@H](O)[C@H](SC[C@@H](C(=O)O)N)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O
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StatusActive
ReferencesIdentification and Complete Stereochemical Assignments of the New Resolvin Conjugates in Tissue Regeneration in Human Tissues that Stimulate Proresolving Phagocyte Functions and Tissue Regeneration
Am J Pathol. 2018
DOI: 10.1016/j.ajpath.2018.01.004
PMID: 29571326
Calculated physicochemical properties (?):
 Heavy Atoms33Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
502.19Topological Polar
Surface Area
141.08Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP5.04Molar
Refractivity
137.64