91847172
  -OEChem-04292400242D

 63 65  0     1  0  0  0  0  0999 V2000
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 26  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 23  3  1  1  0  0  0
 25  3  1  1  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 34  1  0  0  0  0
 21  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
 27  8  1  6  0  0  0
  8 55  1  0  0  0  0
 28  9  1  6  0  0  0
  9 56  1  0  0  0  0
 29 10  1  6  0  0  0
 10 57  1  0  0  0  0
 31 11  1  6  0  0  0
 11 58  1  0  0  0  0
 32 12  1  1  0  0  0
 12 59  1  0  0  0  0
 34 13  1  6  0  0  0
 13 60  1  0  0  0  0
 14 35  1  0  0  0  0
 14 61  1  0  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 16 62  1  0  0  0  0
 17 37  1  0  0  0  0
 17 63  1  0  0  0  0
 18 36  2  0  0  0  0
 19 37  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  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 41  1  0  0  0  0
 24 35  1  1  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 30 36  1  6  0  0  0
 30 48  1  0  0  0  0
 31 34  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 33 37  1  6  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91847172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-2-carboxy-6-[[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-6-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10-,11-,12-,16+,17+,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LCLHHZYHLXDRQG-BUOBQAFFSA-N

> <PUBCHEM_XLOGP3_AA>
-6.1

> <PUBCHEM_EXACT_MASS>
546.10682860

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O19

> <PUBCHEM_MOLECULAR_WEIGHT>
546.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.10682860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
20  1  6
26  1  6
29  10  6
31  11  6
32  12  5
34  13  6
24  35  5
23  3  5
25  3  5
30  36  6
33  37  6
21  6  5
22  7  5
27  8  6
28  9  6

$$$$
