14886044
  -OEChem-10112120522D

 38 41  0     0  0  0  0  0  0999 V2000
    4.2974   -3.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    1.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    4.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -4.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -4.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -3.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -1.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -4.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524   -5.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -4.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -4.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -5.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -4.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5099    2.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    4.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  1  0  0  0  0
  6 38  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 14 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
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14886044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAACAAADESAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfK7PzOoQABCAAYQABCAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,9,11-trihydroxy-3,3-dimethyl-pyrano[3,2-a]xanthen-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,9,11-trihydroxy-3,3-dimethyl-12-pyrano[3,2-a]xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one

> <PUBCHEM_IUPAC_NAME>
5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethyl-5,9,11-tris(oxidanyl)pyrano[3,2-a]xanthen-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,9,11-trihydroxy-3,3-dimethyl-pyrano[3,2-a]xanthen-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h3-7,19-21H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MFKYNKVEQUTJEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
326.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
326.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  13  8
10  17  8
13  19  8
16  19  8
17  18  8
18  20  8
18  21  8
2  13  8
2  20  8
20  22  8
21  23  8
22  24  8
23  24  8
8  10  8
8  9  8
9  16  8

$$$$
