KEGG   COMPOUND: C10305Help
Entry
C10305                      Compound                               

Name
Barbaloin;
Aloin;
Aloin A
Formula
C21H22O9
Exact mass
418.1264
Mol weight
418.394
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Polyketides
  Anthraquinones
   Anthrone type
    C10305  Barbaloin
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Aloin
    C10305  Barbaloin
Major components of natural products [BR:br08323]
 Crude drugs
  Aloe
   C10305  Barbaloin
BRITE hierarchy
Other DBs
CAS: 1415-73-2
PubChem: 12491
ChEBI: 2991
ChEMBL: CHEMBL1569106 CHEMBL2103763 CHEMBL497001
KNApSAcK: C00002797
3DMET: B03725
NIKKAJI: J34.737J
LinkDB All DBs
KCF data Show

ATOM        30
            1   C1y C    17.4222  -15.4528
            2   C8y C    18.6361  -14.7581
            3   C8y C    16.2081  -14.7524
            4   C1y C    17.4222  -16.8595
            5   C8y C    18.6478  -13.3572
            6   C8x C    19.8444  -15.4644
            7   C8y C    16.2138  -13.3455
            8   C8x C    14.9999  -15.4469
            9   O2x O    16.2022  -17.5541
            10  C1y C    18.6361  -17.5599
            11  C5x C    17.4338  -12.6452
            12  C8y C    19.8678  -12.6627
            13  C8y C    21.0643  -14.7814
            14  C8y C    14.9999  -12.6393
            15  C8x C    13.7915  -14.7524
            16  C1y C    16.2022  -18.9549
            17  C1y C    18.6361  -18.9608
            18  O1a O    19.8561  -16.8537
            19  O5x O    17.4396  -11.2444
            20  C8x C    21.0760  -13.3805
            21  O1a O    19.8794  -11.2618
            22  C1b C    22.2727  -15.4878
            23  C8x C    13.7915  -13.3455
            24  O1a O    15.0056  -11.2384
            25  C1y C    17.4162  -19.6553
            26  C1b C    14.9823  -19.6553
            27  O1a O    19.8504  -19.6612
            28  O1a O    23.4868  -14.7990
            29  O1a O    17.4162  -21.0621
            30  O1a O    14.9791  -21.0518
BOND        33
            1     4   1 1
            2     2   5 2
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 2
            11    7  14 1
            12    8  15 2
            13    9  16 1
            14   10  17 1
            15   10  18 1 #Down
            16   11  19 2
            17   12  20 2
            18   12  21 1
            19   13  22 1
            20   14  23 2
            21   14  24 1
            22   16  25 1
            23   16  26 1 #Up
            24   17  27 1 #Up
            25   22  28 1
            26   25  29 1 #Down
            27    7  11 1
            28   13  20 1
            29   15  23 1
            30   17  25 1
            31   26  30 1
            32    1   2 1
            33    1   3 1

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