54693473
  -OEChem-04282423492D

 41 42  0     1  0  0  0  0  0999 V2000
    5.1350   -1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494    2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.6634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.6634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.6634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.6634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    2.1844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    2.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3193    2.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    3.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    4.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 19  1  0  0  0  0
 12  3  1  1  0  0  0
  3 32  1  0  0  0  0
 13  4  1  6  0  0  0
  4 33  1  0  0  0  0
 14  5  1  6  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
 21  9  1  6  0  0  0
  9 40  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  1  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  1  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAQAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgCIAADQCAIACAAgIAAACABAAEgRFAIAIAQiUAAFwAAPIQPAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-hydroxy-4-[(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]oxy-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLSJBGYKDYSOAE-DCWMUDTNSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
338.08491139

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O11

> <PUBCHEM_MOLECULAR_WEIGHT>
338.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2=C(C(OC2=O)C(CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.08491139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
15  17  5
18  31  5
16  2  6
12  3  5
13  4  6
14  5  6
21  9  6

$$$$
