Structure database (LMSD)

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LM IDLMFA04030015
Common NameRCTR2
Systematic Name8-(S-cysteinylglycinyl)-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic
acid
SynonymsResolvin Glutathione Conjugate in Tissue Regeneration 2; Resolvin Sulfido
Conjugate 2; 8S-cysteinylglycinyl resolvin D1
Exact Mass
536.2556 (neutral)    Calculate m/z:
FormulaC27H40N2O7S
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassResolvin Ds [FA0403]
PubChem CID132503287
InChIKeyRJHKUGKYEOVVKD-ODERTVPDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t21-,22-,23-,24+/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)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 Atoms37Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
553.94Topological Polar
Surface Area
170.18Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP4.45Molar
Refractivity
151.14