442435
  -OEChem-05302104232D

 48 50  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
    8.5991    1.3704    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
    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
    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  1  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
    6.8671    0.3704    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
    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
    8.6431    2.3772    0.0000 C   0  0  0  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
    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
    6.0010    1.8704    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
    6.8510    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2504    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
    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
    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
    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
    4.2690   -0.5096    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
    9.1360    0.6804    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
    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
    9.1360    1.6804    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
    8.0622   -0.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.9396    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
 13  1  1  6  0  0  0
 14  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
 11  4  1  6  0  0  0
  4 42  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
 15  6  1  6  0  0  0
  6 43  1  0  0  0  0
 16  7  1  1  0  0  0
  7 44  1  0  0  0  0
 17  8  1  6  0  0  0
  8 45  1  0  0  0  0
  9 24  1  0  0  0  0
  9 48  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  1  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSIAAAAAAAACAAAAAGgAACAAADVSwgAMACAAABgCIAiDSCAAACAAgIAAIAAEAAEgRFBYAIQAiQAAF4AAHMIHIZAwOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

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

> <PUBCHEM_IUPAC_NAME>
(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HEYZWPRKKUGDCR-QBXMEVCASA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
374.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
374.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <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
14  1  5
12  22  5
19  24  5
11  4  6
15  6  6
16  7  5
17  8  6

$$$$
