14781483
  -OEChem-10112121022D

 53 54  0     1  0  0  0  0  0999 V2000
    5.1350   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267    2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    3.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6252    2.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
  3 39  1  0  0  0  0
 14  4  1  6  0  0  0
  4 40  1  0  0  0  0
 15  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 46  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 49  1  0  0  0  0
 10 28  1  0  0  0  0
 10 50  1  0  0  0  0
 11 26  2  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  1  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14781483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgCIAiDSCAAACAAgIAAACAEAAEgRFBIAIQAiUAAFgAAPMIPIZgwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2S,3E,4S)-3-(2-hydroxyethylidene)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2S,3E,4S)-3-(2-hydroxyethylidene)-5-methoxycarbonyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>S</I>,3<I>E</I>,4<I>S</I>)-3-(2-hydroxyethylidene)-5-methoxycarbonyl-2-[(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<I>H</I>-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2S,3E,4S)-3-(2-hydroxyethylidene)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2S,3E,4S)-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-methoxycarbonyl-3-(2-oxidanylethylidene)-4H-pyran-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2S,3E,4S)-5-carbomethoxy-3-(2-hydroxyethylidene)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O12/c1-26-15(25)9-6-27-16(7(2-3-18)8(9)4-11(20)21)29-17-14(24)13(23)12(22)10(5-19)28-17/h2,6,8,10,12-14,16-19,22-24H,3-5H2,1H3,(H,20,21)/b7-2+/t8-,10+,12+,13-,14+,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GXXBBPZLNJMTDC-KPZJISDNSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
420.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=COC(C(=CCO)C1CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
16  19  5
17  2  5
18  2  6
20  23  5
13  3  5
14  4  6
15  5  6

$$$$
