443354
  -OEChem-04242422172D

 48 50  0     1  0  0  0  0  0999 V2000
    6.8671   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793    1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2629    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9900   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -0.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    2.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    2.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -0.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611   -1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 16  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
 17  4  1  6  0  0  0
  4 43  1  0  0  0  0
 18  5  1  1  0  0  0
  5 44  1  0  0  0  0
 21  6  1  6  0  0  0
  6 45  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8 25  1  0  0  0  0
  8 47  1  0  0  0  0
  9 26  1  0  0  0  0
  9 48  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  6  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  6  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  1  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAQAAAAAkQAAAAAAAAEAAAAAAGgAACAAADRSwgAMACAAABgCIAiDSCAAACAAgIAAACAEAAEgRFBIAAQAiUAAFwAAPEIPIbAwOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-7-(hydroxymethyl)-1-[(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]oxy-1,4<I>a</I>,5,7<I>a</I>-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,7aS)-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJDOESGVOWAULF-OGJQONSISA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
374.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
374.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
13  1  6
16  1  5
11  27  6
12  28  6
22  25  5
17  4  6
18  5  5
21  6  6

$$$$