6434554
  -OEChem-05251313052D

 31 31  0     1  0  0  0  0  0999 V2000
    3.7320   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 22  1  0  0  0  0
  8  2  1  6  0  0  0
  2 23  1  0  0  0  0
  9  3  1  6  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6434554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADBSggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgBFBYIIQACUAAF4AAJMYPK7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-but-2-enyl] (3S,4S,5S)-3,4,5-trihydroxy-6-oxo-cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5S)-3,4,5-trihydroxy-6-oxo-1-cyclohexenecarboxylic acid [(E)-but-2-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(E)-but-2-enyl] (3S,4S,5S)-3,4,5-trihydroxy-6-oxocyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-but-2-enyl] (3S,4S,5S)-3,4,5-tris(oxidanyl)-6-oxidanylidene-cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5S)-3,4,5-trihydroxy-6-keto-cyclohexene-1-carboxylic acid [(E)-but-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O6/c1-2-3-4-17-11(16)6-5-7(12)9(14)10(15)8(6)13/h2-3,5,7,9-10,12,14-15H,4H2,1H3/b3-2+/t7-,9-,10+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBQUMGBESKJVOK-WYCVTYRCSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
242.079038

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
242.22526

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCOC(=O)C1=CC(C(C(C1=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/COC(=O)C1=C[C@@H]([C@@H]([C@@H](C1=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.079038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
49

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  6
9  3  6

$$$$