129738050
  -OEChem-03292509252D

 40 42  0     0  0  0  0  0  0999 V2000
    6.0682   -1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653    2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255    3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    1.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -0.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    1.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8416    2.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0588    3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0973    3.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898    2.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365   -1.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129738050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqCeWOl4BULuQeK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_NAME>
3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methylbut-2-enyl)-3,4,6,8-tetrakis(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O6/c1-8(2)3-4-9-5-12(21)16(22)18-14(9)17(23)15-11(20)6-10(19)7-13(15)24-18/h3,5-7,19-22H,4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OFHYTVADIBHTFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
328.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
328.3

> <PUBCHEM_SMILES>
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.09468823

> <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>
1  13  8
1  9  8
11  12  8
11  13  8
11  17  8
13  19  8
14  16  8
15  16  8
17  20  8
19  21  8
20  21  8
7  12  8
7  8  8
7  9  8
8  14  8
9  15  8

$$$$
