Mrv0541 07111414302D          

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    4.1176  -27.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6850  -25.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8242  -23.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2562  -25.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <ID>
CHEBI:79142

> <NAME>
oscr#20

> <DEFINITION>
An ω-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the α anomer). It is a metabolite of the nematode Caenorhabditis elegans.

> <STAR>
3

> <SYNONYM>
12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]lauric acid; 12-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid

> <IUPAC_NAME>
12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dodecanoic acid

> <FORMULA>
C18H34O6

> <MASS>
346.45900

> <MONOISOTOPIC_MASS>
346.23554

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C18H34O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h14-16,18-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,18+/m0/s1

> <INCHIKEY>
HTPFVTWQRWJPNG-BVIKNXMNSA-N

> <CAS_REGISTRY_NUMBER>
1355682-13-1

> <REAXYS_REGISTRY_NUMBER>
22233416

> <SMID_ACCESSION>
oscr%2320

> <PUBMED_CITATION>
22239548

$$$$