Structure database (LMSD)

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LM IDLMFA04030014
Common NameRCTR1
Systematic Name8-(S-glutathionyl)-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
SynonymsResolvin Glutathione Conjugate in Tissue Regeneration 1; Resolvin Sulfido
Conjugate 1; 8S-glutathionyl resolvin D1
Exact Mass
665.2982 (neutral)    Calculate m/z:
FormulaC32H47N3O10S
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassResolvin Ds [FA0403]
PubChem CID132503286
InChIKeyISXZTIZZJJNZGD-OWUNPOTOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t23-,24-,25-,26-,27+/m0/s1
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SMILES
C(CC/C=C\C[C@H](O)[C@H](SC[C@@H](C(=O)NCC(O)=O)NC(CC[C@@H](C(O)=O)N)=O)/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 Atoms46Rings0Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
672.53Topological Polar
Surface Area
236.58Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP4.08Molar
Refractivity
180.46