131752735
 OpenBabel05082101102D

 58 59  0  0  1  0  0  0  0  0999 V2000
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 16  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  1  0  0  0  0
  6 46  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  1  0  0  0  0
 11 53  1  0  0  0  0
 12 26  2  0  0  0  0
 13 29  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 27 48  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
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 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
131752735

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
600

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[[3,4-dihydroxy-6-[2-hydroxypropoxy(oxo)methyl]-5-methyl-2-oxanyl]oxy]-4,5-dihydroxy-6-methoxy-2-oxanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-3-[5-methyl-3,4-bis(oxidanyl)-6-(2-oxidanylpropoxycarbonyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

>  <PUBCHEM_IUPAC_INCHIKEY>
HDSBZMRLPLPFLQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.8

>  <PUBCHEM_EXACT_MASS>
440.152991

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
440.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(OC1C(=O)OCC(C)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(OC1C(=O)OCC(C)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
202

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.152991

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

>  <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>
17  1  3
18  1  3
29  13  3
14  24  3
19  25  3
21  26  3
15  4  3
16  5  3
20  6  3
22  7  3
23  8  3

$$$$
