5316301
  -OEChem-04232402482D

 40 42  0     1  0  0  0  0  0999 V2000
    5.1350    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
  3 32  1  0  0  0  0
 11  4  1  6  0  0  0
  4 33  1  0  0  0  0
 12  5  1  6  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 40  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  1  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNyKGMRqieiOlwBUPuYfA4DwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-8-[(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]oxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MMPBHSBVPREJQC-GCJOFGIHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
340.07943208

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O9

> <PUBCHEM_MOLECULAR_WEIGHT>
340.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.07943208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  15  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
19  22  8
14  2  5
20  21  8
22  23  8
23  24  8
10  3  5
11  4  6
12  5  6
7  17  8
7  24  8

$$$$
