12310757
  -OEChem-04292400132D

 50 52  0     0  0  0  0  0  0999 V2000
    3.4828   -3.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    3.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -1.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -0.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -2.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -2.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -1.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -3.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   -2.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184   -2.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 12 15  1  0  0  0  0
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 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12310757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADESAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNRqCeWCl4BUIuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)-8-(3-methyl-3-oxidanyl-butyl)-3,5,7-tris(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-2-(4-methoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VAYWXTLNNGACLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
386.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

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

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  8
12  15  8
15  17  8
15  19  8
16  18  8
17  18  8
19  21  8
2  12  8
2  20  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
