5495927
  -OEChem-06042402232D

 57 59  0     1  0  0  0  0  0999 V2000
    8.1301   -2.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602   -0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602   -2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6777    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8785    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7271    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873    2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5282   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    0.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597    1.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -2.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2792    1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -1.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    1.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578   -2.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9035    2.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206    3.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711    3.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    3.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516    2.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2203   -1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663   -0.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8361   -0.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6 15  2  0  0  0  0
  7 23  1  0  0  0  0
  7 48  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5495927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNNzaGNRqCeWOl4BULuQfK7PzOoQADCAAYQABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-but-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-1-(3-methylbut-2-enyl)-7-(3-methyl-2-oxidanyl-but-3-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-but-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
ATOPEAUOJODWMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
426.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  13  8
1  16  8
10  14  8
10  18  8
11  21  8
13  20  8
16  22  8
18  20  8
21  23  8
22  23  8
17  4  3
8  11  8
8  15  8
8  16  8
9  13  8
9  14  8
9  15  8

$$$$
