15291301
  -OEChem-04292400072D

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    7.8003   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9291   -0.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0184   -2.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15291301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADESAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNRqCeWCl4BUIuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24O7/c1-22(2,28-4)10-9-14-15(23)11-16(24)17-18(25)19(26)20(29-21(14)17)12-5-7-13(27-3)8-6-12/h5-8,11,23-24,26H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUCRNUHJPUHOKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
400.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
11  15  8
14  16  8
15  18  8
16  17  8
16  19  8
17  18  8
19  22  8
2  14  8
2  20  8
20  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$
