KEGG   COMPOUND: C21184
Entry
C21184                      Compound                               
Name
(-)-5'-Demethylyatein;
(3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one
Formula
C21H22O7
Exact mass
386.1366
Mol weight
386.3952
Structure
Reaction
Pathway
map00999  Biosynthesis of various plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00902  Podophyllotoxin biosynthesis, coniferyl alcohol => podophyllotoxin
Enzyme
Other DBs
PubChem: 315431307
KCF data

ATOM        28
            1   C1y C    18.6160  -17.9161
            2   C1y C    17.2163  -17.9161
            3   C1b C    19.8057  -18.6160
            4   C7x C    19.0359  -16.5864
            5   C1b C    16.0266  -18.6160
            6   C1x C    16.7964  -16.5864
            7   C8y C    21.0655  -17.9161
            8   O7x O    17.9161  -15.7466
            9   O6a O    20.2956  -15.8866
            10  C8y C    14.7668  -17.9161
            11  C8x C    22.2552  -18.6160
            12  C8x C    21.0655  -16.5165
            13  C8x C    13.5771  -18.6160
            14  C8x C    14.7668  -16.5165
            15  C8y C    23.4450  -17.9161
            16  C8y C    22.2552  -15.8166
            17  C8x C    12.3873  -17.9161
            18  C8y C    13.5771  -15.8166
            19  C8y C    23.4450  -16.5165
            20  C8y C    12.3873  -16.5165
            21  O2a O    24.7047  -15.8166
            22  O2a O    22.2552  -14.4169
            23  C1a C    23.4450  -13.7171
            24  O2x O    13.2971  -14.4169
            25  C1x C    11.8974  -14.2769
            26  O2x O    11.3376  -15.5367
            27  C1a C    25.8944  -16.5864
            28  O1a O    24.6657  -18.6143
BOND        31
            1     2   5 1 #Up
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     4   9 2
            6     5  10 1
            7     7  11 2
            8     7  12 1
            9    10  13 1
            10   10  14 2
            11   11  15 1
            12   12  16 2
            13   13  17 2
            14   14  18 1
            15   15  19 2
            16   17  20 1
            17   19  21 1
            18    6   8 1
            19   16  19 1
            20   18  20 2
            21    1   2 1
            22    1   3 1 #Down
            23   16  22 1
            24    1   4 1
            25   22  23 1
            26   18  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   21  27 1
            31   15  28 1

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