154831778
  -OEChem-04292400032D

 44 45  0     1  0  0  0  0  0999 V2000
    4.2690   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    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   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    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
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 32  1  0  0  0  0
  9  3  1  1  0  0  0
  3 33  1  0  0  0  0
 13  4  1  6  0  0  0
  4 15  1  0  0  0  0
 12  5  1  1  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  6  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154831778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgdNiKEMRqieCClwBEPqYfA4AwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoate

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-3-[4-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+/t11-,13-,14+,15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPYQJVYNSWDFQU-RZJJZEQMSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
340.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
340.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.11581759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  14  6
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
10  2  6
9  3  5
13  4  6
12  5  5

$$$$
