6452133
  -OEChem-04292400002D

 40 41  0     1  0  0  0  0  0999 V2000
    5.1350   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 30  1  0  0  0  0
 10  4  1  6  0  0  0
  4 31  1  0  0  0  0
 11  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  1  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  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
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6452133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCIAihSgAACCAAkIAAIiAEGiMgdNjKENRqieSKlwBEPqYfK7BzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzaldehyde

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
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]oxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-benzaldehyde

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LPRNQMUKVDHCFX-RKQHYHRCSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
314.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
314.29

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

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

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

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

$$$$
