KEGG   COMPOUND: C16978
Entry
C16978                      Compound                               

Name
Isoliquiritin
Formula
C21H22O9
Exact mass
418.1264
Mol weight
418.394
Structure
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1212 Chalcones and dihydrochalcones
    C16978  Isoliquiritin
Glycosides [BR:br08021]
 O-glycosides
  Chalcone glycosides
   C16978  Isoliquiritin
Other DBs
CAS: 5041-81-6
PubChem: 96023464
ChEBI: 80839
ChEMBL: CHEMBL599763
KNApSAcK: C00007184
NIKKAJI: J27.434H
KCF data

ATOM        30
            1   C8y C    26.7712  -25.2416
            2   C8x C    26.7712  -26.6447
            3   C8x C    27.9639  -27.3463
            4   C8y C    29.2267  -26.6447
            5   C8y C    29.2267  -25.2416
            6   C8x C    27.9639  -24.5400
            7   O1a O    25.5785  -24.5400
            8   O1a O    30.4194  -24.5400
            9   C5a C    30.4194  -27.3463
            10  C2b C    31.6121  -26.6447
            11  O5a O    30.4194  -28.7495
            12  C2b C    32.8047  -27.3463
            13  C8y C    33.9974  -26.6447
            14  C8x C    35.1901  -27.3463
            15  C8x C    36.4529  -26.6447
            16  C8y C    36.4529  -25.2416
            17  C8x C    35.2602  -24.5400
            18  C8x C    33.9974  -25.2416
            19  O2a O    37.6456  -24.5400
            20  C1y C    38.8383  -25.2416
            21  C1y C    38.8383  -26.6447
            22  C1y C    40.1011  -27.3463
            23  C1y C    41.2938  -26.6447
            24  C1y C    41.2938  -25.2416
            25  O2x O    40.1011  -24.5400
            26  C1b C    42.4865  -24.5400
            27  O1a O    43.6792  -25.2416
            28  O1a O    37.6456  -27.3463
            29  O1a O    40.1011  -28.7495
            30  O1a O    42.4865  -27.3463
BOND        32
            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     4   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   20  19 1 #Down
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   24  26 1 #Down
            29   26  27 1
            30   21  28 1 #Up
            31   22  29 1 #Down
            32   23  30 1 #Up

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