25171780
  -OEChem-12132109252D

 41 42  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6550    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
    8.5991   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 C   0  0  2  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
    6.0010   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    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
    6.8671    1.3450    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
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 31  1  0  0  0  0
 12  4  1  6  0  0  0
  4 32  1  0  0  0  0
 13  5  1  6  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 25  1  0  0  0  0
  9 41  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  1  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25171780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAICCAAgIAAIiAFGiMgdNjaGMR6ieCOl4BEPuYfK7BxOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxyvinyl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[4-[(<I>E</I>)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-3,4,5-tris(oxidanyl)-6-[2-oxidanyl-4-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenoxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxyvinyl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTGOIJNQWZWJRF-ZYZFHZPYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
356.07434670

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O10

> <PUBCHEM_MOLECULAR_WEIGHT>
356.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.07434670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  5
17  18  8
17  19  8
18  20  8
19  21  8
15  2  5
20  22  8
21  22  8
11  3  5
12  4  6
13  5  6

$$$$
