KEGG   COMPOUND: C09803Help
Entry
C09803                      Compound                               

Name
Neoastilbin;
(2S,3S)-Taxifolin 3-rhamnoside
Formula
C21H22O11
Exact mass
450.1162
Mol weight
450.3928
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Dihyroflavonols
    C09803  Neoastilbin
BRITE hierarchy
Other DBs
CAS: 54081-47-9
PubChem: 11991
ChEBI: 27669
ChEMBL: CHEMBL1314522 CHEMBL3939799
KNApSAcK: C00008706
3DMET: B03300
NIKKAJI: J490.151G J665.433I
LinkDB All DBs
KCF data Show

ATOM        32
            1   C1y C    27.5705  -27.2288
            2   C1y C    27.5648  -28.6278
            3   O2x O    26.3698  -26.5293
            4   C5x C    26.3581  -29.3157
            5   O2a O    28.8122  -29.3332
            6   C8y C    25.1572  -27.2230
            7   C8y C    25.1515  -28.6161
            8   O5x O    26.4222  -30.7147
            9   C1y C    30.1179  -30.1726
            10  C8x C    23.9565  -26.5235
            11  C8y C    23.9565  -29.3157
            12  C1y C    31.3305  -29.4790
            13  O2x O    30.1122  -31.5659
            14  C8y C    22.7441  -27.2230
            15  C8x C    22.7441  -28.6161
            16  O1a O    23.9565  -30.7090
            17  C1y C    32.5372  -30.1842
            18  O1a O    31.3362  -28.0857
            19  C1y C    31.3188  -32.2652
            20  O1a O    21.5374  -26.5235
            21  C1y C    32.5255  -31.5716
            22  O1a O    33.7496  -29.4906
            23  C1a C    31.3129  -33.6642
            24  O1a O    33.7322  -32.2769
            25  C8y C    28.7811  -26.5364
            26  C8x C    28.7889  -25.1478
            27  C8x C    29.9839  -27.2464
            28  C8y C    29.9955  -24.4542
            29  C8x C    31.1964  -26.5526
            30  C8y C    31.2022  -25.1595
            31  O1a O    30.0014  -23.0609
            32  O1a O    32.4146  -24.4659
BOND        35
            1    11  16 1
            2    12  17 1
            3    12  18 1 #Down
            4    13  19 1
            5    14  20 1
            6    17  21 1
            7    17  22 1 #Down
            8    19  23 1 #Down
            9    21  24 1 #Up
            10    6   7 2
            11   14  15 1
            12   19  21 1
            13    1   2 1
            14    1   3 1
            15    2   4 1
            16    2   5 1 #Down
            17    3   6 1
            18    4   7 1
            19    4   8 2
            20    1  25 1 #Up
            21    9   5 1 #Up
            22    6  10 1
            23    7  11 1
            24    9  12 1
            25    9  13 1
            26   10  14 2
            27   11  15 2
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   27  29 1
            32   28  30 1
            33   28  31 1
            34   30  32 1
            35   29  30 2

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