Mrv0541 07111415192D          

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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  1  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
 11 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 13 11  1  0  0  0  0
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 19 25  2  0  0  0  0
M  END
> <ID>
CHEBI:79144

> <NAME>
oscr#22

> <DEFINITION>
An ω-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the α anomer). It is a metabolite of the nematode Caenorhabditis elegans.

> <STAR>
3

> <SYNONYM>
13-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid

> <IUPAC_NAME>
13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridecanoic acid

> <FORMULA>
C19H36O6

> <MASS>
360.48550

> <MONOISOTOPIC_MASS>
360.25119

> <CHARGE>
0

> <SMILES>
C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O

> <INCHI>
InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/t15-,16+,17+,19+/m0/s1

> <INCHIKEY>
BMAOWSPJJLOKGM-DODZYUBVSA-N

> <CAS_REGISTRY_NUMBER>
1355682-18-6

> <REAXYS_REGISTRY_NUMBER>
22233426

> <SMID_ACCESSION>
oscr%2322%0D

> <PUBMED_CITATION>
22239548

$$$$