KEGG   DRUG: HesperidinHelp
Entry
D01038                      Drug                                   

Name
Hesperidin (JAN)
Formula
C28H34O15
Exact mass
610.1898
Mol weight
610.5606
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Same as: C09755
Efficacy
Vascular protectant
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Hesperidin
    D01038  Hesperidin (JAN)
Pharmaceutical additives in Japan [BR:br08316]
 Favoring agent, Fragrance
  D01038  [008600] Hesperidin
BRITE hierarchy
Other DBs
CAS: 520-26-3
PubChem: 7848101
ChEBI: 28775
ChEMBL: CHEMBL2140112 CHEMBL265606 CHEMBL449317
LigandBox: D01038
NIKKAJI: J4.480F
LinkDB All DBs
KCF data Show

ATOM        43
            1   C1y C    12.5300  -10.2200
            2   C1y C    12.5300  -11.6200
            3   C1y C    13.7424  -12.3200
            4   C1y C    14.9549  -11.6200
            5   C1y C    14.9549  -10.2200
            6   O2x O    13.7424   -9.5200
            7   O1a O    16.1673  -12.3200
            8   C8x C    17.3797  -11.6200
            9   C8y C    17.3797  -10.2200
            10  O2a O    16.1673   -9.5200
            11  C8y C    18.5922  -12.3200
            12  C8y C    19.8046  -11.6200
            13  C8y C    19.8046  -10.2200
            14  C8x C    18.5922   -9.5200
            15  C5x C    21.0170  -12.3200
            16  C1x C    22.2295  -11.6200
            17  C1y C    22.2295  -10.2200
            18  O2x O    21.0170   -9.5200
            19  O5x O    21.0170  -13.7199
            20  O1a O    18.5922  -13.7197
            21  C1b C    11.3176   -9.5200
            22  C8y C    23.4646   -9.5066
            23  O1a O    11.3176  -12.3200
            24  O1a O    13.7424  -13.7198
            25  O2a O    10.1221  -10.2104
            26  C1y C     8.9347   -9.5249
            27  O2x O     8.9346   -8.1202
            28  C1y C     7.7221   -7.4203
            29  C1y C     6.5097   -8.1204
            30  C1y C     6.5099   -9.5251
            31  C1y C     7.7224  -10.2250
            32  C8x C    24.6719  -10.2034
            33  C8x C    25.8842   -9.5032
            34  C8y C    25.8840   -8.1032
            35  C8y C    24.6767   -7.4064
            36  C8x C    23.4644   -8.1066
            37  O1a O    24.6768   -6.0204
            38  O2a O    27.1009   -7.4003
            39  C1a C    28.3137   -8.1002
            40  O1a O     5.2998  -10.2239
            41  O1a O     7.7224  -11.6198
            42  C1a C     7.7220   -6.0202
            43  O1a O     5.2972   -7.4206
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     8   9 1
            8     9  10 1
            9     5  10 1 #Up
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 2
            21   11  20 1
            22    1  21 1 #Up
            23   17  22 1 #Down
            24    4   7 1 #Down
            25    2  23 1 #Down
            26    3  24 1 #Up
            27   21  25 1
            28   26  25 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   22  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   22  36 1
            41   35  37 1
            42   34  38 1
            43   38  39 1
            44   30  40 1 #Down
            45   31  41 1 #Down
            46   28  42 1 #Down
            47   29  43 1 #Up

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