KEGG   COMPOUND: C08855Help
Entry
C08855                      Compound                               

Name
Calotropin
Formula
C29H40O9
Exact mass
532.2672
Mol weight
532.6225
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C08855  Calotropin
BRITE hierarchy
Other DBs
CAS: 1986-70-5
PubChem: 11048
ChEBI: 3329
ChEMBL: CHEMBL495949
LipidBank: SST0151
KNApSAcK: C00003609
3DMET: B02464
NIKKAJI: J7.843C
LinkDB All DBs
KCF data Show

ATOM        38
            1   C1z C    26.8478  -19.4525
            2   C1y C    28.1140  -18.7813
            3   C1y C    26.8944  -20.8298
            4   C1x C    25.7214  -18.7522
            5   C4a C    26.9002  -18.0695
            6   C1y C    29.2929  -19.4875
            7   C1x C    28.1433  -17.4042
            8   C1x C    25.6980  -21.5068
            9   C1x C    28.0791  -21.5359
            10  C1y C    24.5250  -19.4292
            11  O4a O    25.9138  -17.0889
            12  C1z C    30.5010  -18.8222
            13  C1x C    29.2755  -20.8648
            14  C1x C    29.3454  -16.7446
            15  C1y C    24.5133  -20.8065
            16  O2x O    23.3344  -18.7347
            17  C1z C    30.5243  -17.4507
            18  C1x C    32.8704  -18.7990
            19  O1a O    30.4893  -20.1936
            20  O2x O    23.3227  -21.5009
            21  C1z C    22.1323  -19.4234
            22  C1y C    31.7207  -16.7913
            23  C1a C    30.5127  -16.0617
            24  C1x C    32.8937  -17.4974
            25  C1y C    22.1263  -20.8005
            26  C1y C    20.9359  -18.7288
            27  O1a O    22.1206  -18.0402
            28  C2y C    31.7148  -15.4024
            29  O2x O    20.9359  -21.4951
            30  C1x C    19.7395  -19.4234
            31  O1a O    20.9242  -17.3458
            32  C2x C    33.0921  -15.4024
            33  C1x C    31.2831  -14.0951
            34  C1y C    19.7395  -20.8005
            35  C7x C    33.5123  -14.0951
            36  O7x O    32.4034  -13.2839
            37  C1a C    18.5431  -21.4951
            38  O6a O    34.8255  -13.6691
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   28  32 2
            32   28  33 1
            33   29  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1 #Down
            37   35  38 2
            38    9  13 1
            39   10  15 1
            40   14  17 1
            41   21  25 1
            42   22  24 1
            43   30  34 1
            44   35  36 1

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