KEGG   COMPOUND: C09058Help
Entry
C09058                      Compound                               

Name
Ajugarin I
Formula
C24H34O7
Exact mass
434.2305
Mol weight
434.5226
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Clerodanes
    C09058  Ajugarin I
BRITE hierarchy
Other DBs
CAS: 62640-05-5
PubChem: 11250
ChEBI: 2527
ChEMBL: CHEMBL494606
KNApSAcK: C00003400
3DMET: B02649
NIKKAJI: J34.276I
KCF data Show

ATOM        31
            1   C1z C    25.0018  -17.0447
            2   C1z C    23.7946  -17.7445
            3   C1y C    25.0075  -15.6393
            4   C1y C    26.2147  -17.7445
            5   C1b C    24.9901  -18.4385
            6   C1x C    23.0891  -18.9516
            7   O2x O    24.4944  -18.9576
            8   C1x C    22.5817  -17.0447
            9   C1z C    26.2263  -14.9395
            10  C1x C    23.8005  -14.9395
            11  C1x C    27.4335  -17.0564
            12  O7a O    26.9030  -19.1384
            13  O7a O    25.6899  -19.6515
            14  C1x C    22.5817  -15.6393
            15  C1y C    27.4394  -15.6510
            16  C1b C    25.5091  -13.7207
            17  C1a C    26.9145  -13.7207
            18  C7a C    28.1044  -19.8439
            19  C7a C    24.9960  -20.8644
            20  C1a C    28.6582  -14.9512
            21  C1b C    26.2089  -12.5078
            22  C1a C    28.0927  -21.2435
            23  O6a O    29.3173  -19.1615
            24  C1a C    25.6899  -22.0658
            25  O6a O    23.5964  -20.8644
            26  C2y C    25.4974  -11.3590
            27  C2x C    24.0978  -11.3647
            28  C1x C    25.8590   -9.9360
            29  C7x C    23.5964  -10.0585
            30  O7x O    24.6869   -9.1896
            31  O6a O    22.2435   -9.7027
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16    9  17 1 #Down
            17   12  18 1
            18   13  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31    6   7 1
            32   10  14 1
            33   11  15 1
            34   29  30 1

» Japanese version

DBGET integrated database retrieval system