442911
  -OEChem-05082407272D

 56 56  0     1  0  0  0  0  0999 V2000
    4.9641    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    1.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -3.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 35  1  0  0  0  0
  2  7  1  0  0  0  0
  2 43  1  0  0  0  0
  3 12  1  0  0  0  0
  3 44  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCIAqBSAAIAAAAgIAAACAFAAEgJBBYIAQAAUAAE4AAJkQOKzOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(oxidanyl)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VMSLCPKYRPDHLN-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
362.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6  1  5

$$$$