92229
  -OEChem-09272320482D

 38 40  0     1  0  0  0  0  0999 V2000
    5.1350    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -0.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015    2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  1  0  0  0
  2 13  1  0  0  0  0
  8  3  1  1  0  0  0
  3 29  1  0  0  0  0
  9  4  1  6  0  0  0
  4 30  1  0  0  0  0
 10  5  1  6  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgdNyKEMRqieiClwBUPqQfA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-methyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JWIYLOHVJDJZOQ-KAOXEZKKSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
308.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
308.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CO3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  14  8
13  16  8
14  17  8
15  17  8
15  18  8
15  19  8
16  18  8
19  20  8
11  2  5
20  22  8
8  3  5
9  4  6
10  5  6
6  17  8
6  22  8

$$$$