21632979
  -OEChem-06042402222D

 65 67  0     1  0  0  0  0  0999 V2000
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 16  1  1  1  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
 14  4  1  6  0  0  0
  4 49  1  0  0  0  0
 20  5  1  1  0  0  0
  5 25  1  0  0  0  0
 15  6  1  6  0  0  0
  6 50  1  0  0  0  0
 18  7  1  6  0  0  0
  7 51  1  0  0  0  0
 19  8  1  6  0  0  0
  8 52  1  0  0  0  0
 21  9  1  1  0  0  0
  9 53  1  0  0  0  0
 10 23  1  0  0  0  0
 10 56  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 12 62  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  1  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  6  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21632979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNiKGMRqicCMlwBEPuAfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)-4-oxanyl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-methoxy-4-oxidanyl-phenyl)ethoxy]-3,5-bis(oxidanyl)oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-homovanillyloxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O12/c1-9-14(24)16(26)17(27)21(31-9)33-19-15(25)13(8-22)32-20(18(19)28)30-6-5-10-3-4-11(23)12(7-10)29-2/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNVLNWLGXNQJNJ-MGXJDOAZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
476.18937645

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O12

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.18937645

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
16  1  5
17  23  5
22  24  6
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
14  4  6
20  5  5
15  6  6
18  7  6
19  8  6
21  9  5

$$$$
