91458
  -OEChem-04252413362D

 46 48  0     1  0  0  0  0  0999 V2000
    6.8671   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    3.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685   -0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793    2.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6793    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2629    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    2.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    1.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -0.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 15  1  1  1  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
 13  4  1  6  0  0  0
  4 41  1  0  0  0  0
 16  5  1  6  0  0  0
  5 42  1  0  0  0  0
 17  6  1  1  0  0  0
  6 43  1  0  0  0  0
 19  7  1  6  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  6  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  6  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  1  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAQAAAAAkQAAAAAAAAEAAAAAAGgAACAAADRSwgAMACAAABgCAAiBCAAAACAAgIAAICAAAAAgRFAIAAQAiUAAFwAAPEAPAYAwOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(1<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,7<I>a</I><I>S</I>)-5-hydroxy-7-(hydroxymethyl)-1,4<I>a</I>,5,7<I>a</I>-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-5-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJWJHRPNHPHBRN-FKVJWERZSA-N

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
346.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
346.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
12  1  6
15  1  5
10  25  6
11  26  6
20  24  5
13  4  6
16  5  6
17  6  5
19  7  6

$$$$