170484
  -OEChem-04282423482D

 65 66  0     1  0  0  0  0  0999 V2000
    6.0010   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    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   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8450    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
    7.7331    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    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
    4.2690    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -3.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 C   0  0  2  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
    2.5369    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.3081    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
    4.5790   -4.3819    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
    8.2700   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 21  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
 18  3  1  1  0  0  0
 26  3  1  6  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
 17  5  1  1  0  0  0
  5 49  1  0  0  0  0
 19  6  1  1  0  0  0
  6 53  1  0  0  0  0
 22  7  1  1  0  0  0
  7 54  1  0  0  0  0
 23  8  1  6  0  0  0
  8 55  1  0  0  0  0
 24  9  1  6  0  0  0
  9 57  1  0  0  0  0
 10 27  1  0  0  0  0
 10 60  1  0  0  0  0
 28 11  1  1  0  0  0
 11 61  1  0  0  0  0
 29 12  1  6  0  0  0
 12 62  1  0  0  0  0
 31 13  1  1  0  0  0
 13 64  1  0  0  0  0
 14 32  1  0  0  0  0
 14 65  1  0  0  0  0
 15 33  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 27  1  1  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  1  6  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  1  0  0  0  0
 29 48  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWHQUWQCBPAQQH-BWRPKUOHSA-N

> <PUBCHEM_XLOGP3_AA>
-6.1

> <PUBCHEM_EXACT_MASS>
488.17412031

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O15

> <PUBCHEM_MOLECULAR_WEIGHT>
488.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C(CO)O)C(C(C=O)O)O)CO)O)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]([C@H](O[C@H]2O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
256

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.17412031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
16  1  6
21  1  5
28  11  5
29  12  6
31  13  5
20  27  5
25  30  6
18  3  5
26  3  6
17  5  5
19  6  5
22  7  5
23  8  6
24  9  6

$$$$
