KEGG   COMPOUND: C16912Help
Entry
C16912                      Compound                               

Name
Alphitolic acid;
2alpha-Hydroxybetulinic acid
Formula
C30H48O4
Exact mass
472.3553
Mol weight
472.6997
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 19533-92-7
PubChem: 96023405
ChEBI: 67600
ChEMBL: CHEMBL511805
KNApSAcK: C00029677
NIKKAJI: J16.653G
KCF data Show

ATOM        34
            1   C1y C    34.5319  -21.6090
            2   C1z C    35.7243  -22.3104
            3   C1y C    33.3336  -22.2870
            4   C1y C    34.5378  -20.2353
            5   C1x C    35.6892  -23.6839
            6   C1x C    36.9109  -21.6148
            7   C6a C    36.8992  -23.0001
            8   C1z C    33.3162  -23.6548
            9   C1x C    32.1530  -21.5856
            10  C1x C    36.9166  -20.2413
            11  C2c C    33.8305  -19.0371
            12  C1x C    34.4968  -24.3502
            13  O6a O    37.8635  -22.0182
            14  O6a O    36.8932  -24.3736
            15  C1z C    32.1296  -24.3328
            16  C1a C    33.3045  -25.0225
            17  C1x C    30.9548  -22.2636
            18  C1a C    32.4978  -18.6690
            19  C2a C    34.8066  -18.0552
            20  C1y C    30.9431  -23.6371
            21  C1x C    32.1296  -25.7063
            22  C1a C    32.1179  -23.1574
            23  C1z C    29.7506  -24.3211
            24  C1x C    30.9314  -26.3902
            25  C1y C    29.7449  -25.6946
            26  C1x C    28.5584  -23.6314
            27  C1a C    29.7332  -22.9417
            28  C1z C    28.5584  -26.3902
            29  C1y C    27.3601  -24.3211
            30  C1y C    27.3601  -25.6946
            31  C1a C    29.2364  -27.9968
            32  C1a C    27.8569  -27.9268
            33  O1a O    26.1677  -26.3785
            34  O1a O    26.1423  -23.6171
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1 #Down
            16    9  17 1
            17   11  18 1
            18   11  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   28  32 1
            32   30  33 1 #Up
            33    6  10 1
            34    8  12 1
            35   17  20 1
            36   24  25 1
            37   29  30 1
            38   29  34 1 #Down

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