128839
  -OEChem-06302323182D

 39 39  0     1  0  0  0  0  0999 V2000
    5.1350   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 30  1  0  0  0  0
 12  2  1  1  0  0  0
  2 31  1  0  0  0  0
 13  3  1  6  0  0  0
  3 32  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
 14  5  1  1  0  0  0
  5 34  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 23  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAABgCIAijSiAICAAAkIAAAiAFGiMgJNzaCNRqCcQEl4BULuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexyl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R)-2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexyl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SMZJCCHIPATQCN-LUTQBAROSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
332.07434670

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O10

> <PUBCHEM_MOLECULAR_WEIGHT>
332.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.07434670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
140

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
18  19  8
18  20  8
19  22  8
12  2  5
20  21  8
21  23  8
22  23  8
13  3  6
14  5  5

$$$$
