KEGG   COMPOUND: C16417Help
Entry
C16417                      Compound                               

Name
Xanthohumol;
(2E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Formula
C21H22O5
Exact mass
354.1467
Mol weight
354.3964
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00941  Flavonoid biosynthesis
Enzyme
2.1.1.338       2.1.1.339
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1212 Chalcones and dihydrochalcones
    C16417  Xanthohumol
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Chalcones
    C16417  Xanthohumol
BRITE hierarchy
Other DBs
CAS: 6754-58-1
PubChem: 47205715
ChEBI: 66331
ChEMBL: CHEMBL253896
KNApSAcK: C00007099
NIKKAJI: J17.881K
KCF data Show

ATOM        26
            1   C8y C    25.8372  -16.3181
            2   C8y C    25.8372  -17.7187
            3   C8y C    27.0978  -18.4191
            4   C8y C    28.2884  -17.7187
            5   C8y C    28.2884  -16.3181
            6   C8x C    27.0978  -15.6177
            7   O1a O    24.6466  -15.6177
            8   O2a O    29.5490  -15.6177
            9   O1a O    27.0978  -19.8198
            10  C5a C    29.5490  -18.4191
            11  C2b C    30.7396  -17.7187
            12  O5a O    29.5490  -19.8198
            13  C1b C    24.6466  -18.4191
            14  C2b C    23.4560  -17.7187
            15  C2c C    22.2654  -18.4191
            16  C1a C    21.0748  -17.7187
            17  C1a C    22.2654  -19.8198
            18  C2b C    31.9467  -18.4026
            19  C8y C    33.1302  -17.7062
            20  C8x C    34.3346  -18.3885
            21  C8x C    35.5413  -17.6787
            22  C8y C    35.5299  -16.2787
            23  C8x C    34.3256  -15.5964
            24  C8x C    33.1189  -16.3063
            25  O1a O    36.7446  -15.5639
            26  C1a C    30.7397  -16.3316
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   15  17 1
            18   11  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27    8  26 1

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