KEGG   COMPOUND: C08630
Entry
C08630                      Compound                               

Name
Lupeol acetate;
3-Acetyllupeol
Formula
C32H52O2
Exact mass
468.3967
Mol weight
468.7541
Structure
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0106 C30 isoprenoids (triterpenes)
    PR010613 Baccharane triterpenoids
     C08630  Lupeol acetate
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Lupanes
    C08630  Lupeol acetate
Other DBs
CAS: 1617-68-1
PubChem: 10823
ChEBI: 69744
ChEMBL: CHEMBL453802
LIPIDMAPS: LMPR0106130002
KNApSAcK: C00003750
3DMET: B02283
NIKKAJI: J145.292D
KCF data

ATOM        34
            1   C1z C    28.4279  -16.2727
            2   C1y C    28.4396  -14.8962
            3   C1z C    27.2380  -16.9492
            4   C1x C    29.6003  -16.9667
            5   C1a C    28.4162  -17.6375
            6   C1y C    29.6294  -14.2371
            7   C1x C    27.2613  -14.2080
            8   C1y C    26.0600  -16.2550
            9   C1x C    27.2380  -18.3198
            10  C1a C    26.8078  -15.5668
            11  C1x C    30.8599  -16.2901
            12  C1z C    30.8834  -14.9312
            13  C1x C    26.0716  -14.8785
            14  C1z C    24.8643  -16.9316
            15  C1x C    26.0483  -19.0023
            16  C1a C    31.9857  -15.6078
            17  C1y C    24.8584  -18.3082
            18  C1x C    23.6803  -16.2493
            19  C1a C    24.7765  -15.4211
            20  C1z C    23.6803  -18.9964
            21  C1x C    22.4787  -16.9316
            22  C1y C    22.4787  -18.3082
            23  C1a C    22.9745  -20.5303
            24  C1a C    24.4905  -20.5291
            25  O7a O    21.2890  -18.9906
            26  C7a C    20.0933  -18.3024
            27  C1a C    18.9034  -18.9847
            28  O6a O    20.0873  -16.9259
            29  C1x C    31.8394  -14.0196
            30  C1x C    31.2895  -12.7621
            31  C1y C    29.9236  -12.8965
            32  C2c C    28.9710  -11.8238
            33  C1a C    27.6071  -12.1040
            34  C2a C    29.4119  -10.4983
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 1 #Up
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 1
            24   22  25 1 #Up
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28    8  13 1
            29   11  12 1
            30   15  17 1
            31   21  22 1
            32   12  29 1
            33   29  30 1
            34   30  31 1
            35    6  31 1
            36   31  32 1 #Down
            37   32  33 1
            38   32  34 2

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