46872236
  -OEChem-04232402472D

 59 61  0     0  0  0  0  0  0999 V2000
   10.7156    3.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602   -0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602   -2.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7271    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8785    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3480    1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597    1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7342    1.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    2.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7199    2.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    2.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072    2.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    1.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    3.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    0.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984   -0.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -1.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578   -3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -3.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -4.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 47  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  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
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46872236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADESAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqCeWGl4BUJuQfK7PzOoQADCAAYQABCAAYQADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28O7/c1-12(2)6-7-13-16(30-5)11-18-20(22(13)27)23(28)19-14(8-9-24(3,4)29)21(26)15(25)10-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
HPBDPXPBIKIIJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
428.18350323

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28O7

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CCC(C)(C)O)O)O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CCC(C)(C)O)O)O)OC)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.18350323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  12  8
11  17  8
12  15  8
12  18  8
15  20  8
16  18  8
16  19  8
16  22  8
17  21  8
19  24  8
2  15  8
2  19  8
20  21  8
22  23  8
23  25  8
24  25  8

$$$$
