163003828
  -OEChem-04282423102D

 71 74  0     1  0  0  0  0  0999 V2000
    7.7331    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    5.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    3.4161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6041    3.5832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1990    4.4910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2102    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -1.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.5839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -4.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.5839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -4.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -3.0839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    2.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    3.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658    2.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    4.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    5.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    4.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547    2.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893    3.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104    3.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    5.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 62  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 27  1  0  0  0  0
  7 63  1  0  0  0  0
  8 29  1  0  0  0  0
  8 64  1  0  0  0  0
  9 32  1  0  0  0  0
  9 36  1  0  0  0  0
 10 30  1  0  0  0  0
 10 65  1  0  0  0  0
 11 30  2  0  0  0  0
 12 33  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  1  0  0  0  0
 13 69  1  0  0  0  0
 14 35  1  0  0  0  0
 14 70  1  0  0  0  0
 15 37  1  0  0  0  0
 15 71  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 30  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 36  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 36 61  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163003828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
839

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkSIAAAAAAAEAAAAAAGgAACAAADRSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAAQAiQAAFgAAHEIHI7PzOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-7-methyl-1-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4<I>a</I>,5,6,7,7<I>a</I>-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[6-[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-6-oxidanyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O15/c1-6-9(24)2-7-8(19(31)32)4-33-20(12(6)7)37-22-18(30)16(28)14(26)11(36-22)5-34-21-17(29)15(27)13(25)10(3-23)35-21/h4,6-7,9-18,20-30H,2-3,5H2,1H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XCXZPJYVZYGBQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.9

> <PUBCHEM_EXACT_MASS>
538.18977037

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O15

> <PUBCHEM_MOLECULAR_WEIGHT>
538.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.18977037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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>
21  1  3
24  1  3
33  12  3
34  13  3
35  14  3
16  18  3
17  20  3
18  23  3
28  31  3
19  3  3
36  37  3
26  5  3
32  6  3
27  7  3
29  8  3

$$$$
