441581
  -OEChem-05122414292D

 35 36  0     1  0  0  0  0  0999 V2000
    4.2690    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    1.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9716    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    1.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    3.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 29  1  0  0  0  0
 10  4  1  6  0  0  0
  4 30  1  0  0  0  0
 11  5  1  6  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  1  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 15  1  6  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAQAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgCIACDSCAAAAAAgAAAICAAAAEgRFAIAIQAiUAAFQAAPIYPAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>R</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]oxymethyl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TYWXNGXVSZRXNA-NVZSGMJQSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
276.08451746

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
276.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.08451746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  14  5
16  15  6
13  2  5
9  3  5
10  4  6
11  5  6

$$$$