KEGG   COMPOUND: C11047
Entry
C11047                      Compound                               

Name
Azadirachtinin;
3-Acetyl-1-tigloylazadirachtinin
Formula
C35H44O16
Exact mass
720.2629
Mol weight
720.7143
Structure
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0106 C30 isoprenoids (triterpenes)
    PR010610 Apotirucallane triterpenoids
     C11047  3-Acetyl-1-tigloylazadirachtinin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Limonoids
    C11047  Azadirachtinin
Other DBs
CAS: 11141-17-6
PubChem: 13229
ChEBI: 1442
LIPIDMAPS: LMPR0106100002
KNApSAcK: C00003698
3DMET: B04203
NIKKAJI: J848.805C
KCF data

ATOM        51
            1   C1z C    26.0611  -18.2570
            2   C1z C    26.0552  -19.5663
            3   C1y C    27.1151  -17.4304
            4   O1a O    25.5312  -16.9939
            5   C1y C    27.1034  -20.4045
            6   C1a C    26.0494  -20.8874
            7   C1x C    27.8192  -18.8797
            8   O2x O    28.4069  -17.7452
            9   C1z C    28.4010  -20.1188
            10  C1y C    28.9594  -18.9380
            11  C2x C    29.3500  -21.0214
            12  O1a O    27.7728  -21.3932
            13  O2x O    30.2572  -19.1186
            14  C2x C    30.5020  -20.4045
            15  C1z C    23.0941  -18.9011
            16  C1y C    21.9247  -18.2203
            17  C1y C    23.0884  -20.2339
            18  C1a C    23.9848  -19.3664
            19  C1z C    20.7612  -18.8895
            20  C1z C    21.9132  -16.8818
            21  C1y C    21.9189  -20.8972
            22  O2x O    24.2648  -20.9205
            23  C1y C    20.7612  -20.2339
            24  C1y C    19.6081  -18.2146
            25  C1x C    20.3356  -17.5454
            26  O2x O    20.7378  -16.2185
            27  C7a C    23.0720  -16.2069
            28  O1a O    23.0836  -17.5570
            29  O2x O    21.5529  -22.2123
            30  C1z C    19.6022  -20.8972
            31  C1x C    18.4387  -18.8895
            32  O7a O    19.5905  -16.8818
            33  O7a O    23.1303  -14.8334
            34  O6a O    24.3931  -15.6918
            35  C1x C    19.9520  -22.2123
            36  C1y C    18.4387  -20.2339
            37  C7a C    18.9156  -22.0609
            38  C7a C    18.4327  -16.2126
            39  C1a C    24.2298  -14.1409
            40  O7a O    17.2811  -20.8972
            41  O7a O    17.5597  -22.0492
            42  O6a O    19.5860  -23.2430
            43  C2c C    17.2811  -16.8818
            44  O6a O    18.4327  -14.8684
            45  C7a C    16.1103  -20.2222
            46  C1a C    16.6629  -23.2139
            47  C2b C    16.1103  -16.2126
            48  C1a C    17.2694  -18.0046
            49  C1a C    14.9526  -20.8855
            50  O6a O    16.1103  -19.0937
            51  C1a C    14.9526  -16.8818
BOND        58
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1 #Down
            4     3   8 1
            5     5   9 1
            6     8  10 1
            7     9  11 1
            8     9  12 1 #Up
            9    10  13 1
            10   11  14 2
            11    5   7 1 #Down
            12    9  10 1
            13   13  14 1
            14    2   1 1
            15    1   3 1
            16    1   4 1 #Down
            17   15  16 1
            18   15  17 1
            19   15  18 1 #Up
            20   16  19 1
            21   16  20 1
            22   17  21 1
            23   17  22 1 #Down
            24   19  23 1
            25   19  24 1
            26   19  25 1 #Up
            27   20  26 1
            28   20  27 1 #Down
            29   20  28 1 #Up
            30   21  29 1
            31   23  30 1
            32   24  31 1
            33   24  32 1 #Down
            34   27  33 1
            35   27  34 2
            36   29  35 1
            37   30  36 1
            38   30  37 1 #Up
            39   32  38 1
            40   33  39 1
            41   36  40 1 #Down
            42   37  41 1
            43   37  42 2
            44   38  43 1
            45   38  44 2
            46   40  45 1
            47   41  46 1
            48   43  47 2
            49   43  48 1
            50   45  49 1
            51   45  50 2
            52   47  51 1
            53   21  23 1
            54   25  26 1
            55   30  35 1
            56   31  36 1
            57   15   1 1
            58    2  22 1

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