KEGG   COMPOUND: C09769Help
Entry
C09769                      Compound                               

Name
Asperuloside
Formula
C18H22O11
Exact mass
414.1162
Mol weight
414.3607
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Monoterpenoid biosynthesis
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Monoterpenoids (C10)
   Iridoids
    C09769  Asperuloside
BRITE hierarchy
Other DBs
CAS: 
14259-45-1
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   O2a O    28.4074  -18.4350
            2   C1y C    27.3135  -19.4928
            3   O2x O    26.1343  -18.8222
            4   C1y C    27.3246  -20.8558
            5   C1y C    24.9656  -19.5002
            6   C1y C    26.1430  -21.5332
            7   O1a O    28.5012  -21.5315
            8   C1y C    24.9665  -20.8575
            9   C1b C    23.7932  -18.8296
            10  O1a O    26.1481  -22.9064
            11  O1a O    23.7991  -21.5458
            12  O1a O    22.6121  -19.5123
            13  C1y C    27.2333  -16.1178
            14  C1y C    27.2333  -14.7554
            15  C1y C    28.4027  -16.7867
            16  C2y C    25.9340  -16.5375
            17  C1y C    25.9400  -14.3297
            18  C2y C    28.4027  -14.0734
            19  O2x O    29.5733  -16.1178
            20  C2x C    25.1306  -15.4243
            21  O7x O    26.2895  -12.7282
            22  C7x C    27.9025  -12.7580
            23  C2x C    29.5733  -14.7612
            24  O6a O    28.6462  -11.6282
            25  C1b C    24.6876  -17.2200
            26  O7a O    23.4751  -16.5200
            27  C7a C    22.2627  -17.2200
            28  C1a C    21.0503  -16.5200
            29  O6a O    22.2627  -18.6200
BOND        32
            1     5   9 1 #Up
            2     6  10 1 #Up
            3     8  11 1 #Down
            4     6   8 1
            5     9  12 1
            6     2   1 1 #Up
            7     2   3 1
            8     2   4 1
            9    13  14 1
            10   13  15 1
            11   13  16 1
            12   14  17 1
            13   14  18 1
            14   15  19 1
            15   16  20 2
            16   17  21 1
            17   18  22 1
            18   18  23 2
            19   22  24 2
            20   17  20 1
            21   19  23 1
            22   21  22 1
            23   15   1 1 #Up
            24    3   5 1
            25    4   6 1
            26    4   7 1 #Down
            27    5   8 1
            28   16  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2

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