13916049
  -OEChem-04292400062D

 45 46  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
    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
    9.4651   -0.1550    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
    4.2690   -3.7750    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
    3.8015   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    6.8671   -4.2750    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
    5.4641   -0.4650    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
    6.3301    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.3819    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
  3 33  1  0  0  0  0
 11  4  1  6  0  0  0
  4 34  1  0  0  0  0
 12  5  1  6  0  0  0
  5 35  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 45  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  1  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13916049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNiKEMRqieCKlwBEPuYfA4BwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[3-methoxy-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IEMIRSXOYFWPFD-BJGSYIFTSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
356.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
356.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11073221

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
14  2  5
20  21  8
10  3  5
11  4  6
12  5  6

$$$$
