161036
  -OEChem-05302104212D

 47 49  0     1  0  0  0  0  0999 V2000
    6.8671   -0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    3.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.3704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6431    2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    3.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659    1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    2.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2611    3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647    4.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 14  1  1  6  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
 13  4  1  6  0  0  0
  4 42  1  0  0  0  0
 15  5  1  1  0  0  0
  5 43  1  0  0  0  0
 16  6  1  6  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  6  0  0  0
 11 14  1  0  0  0  0
 11 21  1  1  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  1  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSIAAAAAAAACAAAAAGgAACAAADRSwgAMACAAABgCIAiDSCAAACAAgIAAIAAEAAEgRFBIAIQAiQAAFwAAHIIHIZAwOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,4aS)-4-ethenyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>R</I>,4<I>a</I><I>S</I>)-4-ethenyl-3-[(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-4,4<I>a</I>,5,6-tetrahydro-3<I>H</I>-pyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_NAME>
(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VSJGJMKGNMDJCI-ZASXJUAOSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
358.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
358.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  1  5
14  1  6
10  26  6
11  21  5
17  22  5
13  4  6
15  5  5
16  6  6

$$$$
