Mrv0541 07111412322D          

 18 18  0  0  1  0            999 V2000
   10.0600  -30.7769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0600  -31.6018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3457  -30.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -32.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313  -30.7769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6313  -31.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9168  -30.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145  -32.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7770  -32.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7770  -30.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7741  -29.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9322  -29.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128  -29.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935  -29.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6515  -29.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3709  -29.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -29.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3709  -28.3090    0.0000 O   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
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <ID>
CHEBI:79135

> <NAME>
oscr#12

> <DEFINITION>
An ω-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-hydroxyhexanoic acid with ascarylopyranose (the α anomer). It is a metabolite of the nematode Caenorhabditis elegans.

> <STAR>
3

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

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

> <FORMULA>
C12H22O6

> <MASS>
262.29950

> <MONOISOTOPIC_MASS>
262.14164

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1

> <INCHIKEY>
OEQPWGGFCAQFGJ-BTQIBKBOSA-N

> <CAS_REGISTRY_NUMBER>
1355681-93-4

> <REAXYS_REGISTRY_NUMBER>
22233386

> <SMID_ACCESSION>
oscr%2312

> <PUBMED_CITATION>
22239548

$$$$