Mrv0541 03091515152D          

 22 24  0  0  1  0            999 V2000
   -0.9955    0.0343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9921    0.8651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7781   -0.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2712   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0023   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  6  9  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  6  0  0  0
M  END
> <ID>
CHEBI:8196

> <NAME>
phytuberin

> <DEFINITION>
A sesquiterpenoid commonly found in potatoes.

> <STAR>
3

> <SYNONYM>
AC1L9CQ2

> <IUPAC_NAME>
2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl]propan-2-yl acetate

> <FORMULA>
C17H26O4

> <MASS>
294.38590

> <MONOISOTOPIC_MASS>
294.18311

> <CHARGE>
0

> <SMILES>
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1

> <INCHI>
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1

> <INCHIKEY>
YARAJYKHRCCDLG-XLNGHYISSA-N

> <CAS_REGISTRY_NUMBER>
37209-50-0

> <REAXYS_REGISTRY_NUMBER>
1255858

> <CHEMIDPLUS>
37209-50-0

> <KEGG_COMPOUND_ACCESSION>
C09709

> <KNAPSACK_ACCESSION>
C00003172

> <AGRICOLA_CITATION>
IND20430548

> <PUBMED_CITATION>
10777963; 12762747; 24498209; 556731

$$$$