72812417
  -OEChem-10112121022D

 56 57  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    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  3  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  3  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    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0950    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
   11.1972    1.4050    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
    8.9976    2.3800    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
    9.1360    0.2150    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
    7.9885   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2150    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
   10.8872    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    1.9419    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
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  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 47  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 30  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 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  3  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  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
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72812417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgCIAiDSCAAACAAgIAAACAEAAEgRFBIAIQAiUAAFgAAPMIPIZgwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxo-ethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4<I>H</I>-pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-(2-methoxy-2-oxidanylidene-ethyl)-5-(2-oxidanylethylidene)-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-hydroxyethylidene)-4-(2-keto-2-methoxy-ethyl)-6-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-4H-pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O12/c1-26-12(21)5-9-8(3-4-19)17(28-7-10(9)16(25)27-2)30-18-15(24)14(23)13(22)11(6-20)29-18/h3,7,9,11,13-15,17-20,22-24H,4-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZJOVYMALVBUVMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
434.14242626

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O12

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1C(=COC(C1=CCO)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1C(=COC(C1=CCO)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.14242626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  3
17  2  3
18  2  3
20  23  3
21  24  1
13  3  3
14  4  3
15  5  3

$$$$
