KEGG   COMPOUND: C12415
Entry
C12415                      Compound                               

Name
Methyl nogalonate;
Nogalonic acid methyl ester;
NAME;
Methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate
Formula
C21H16O8
Exact mass
396.0845
Mol weight
396.3469
Structure
Reaction
Pathway
map01057  Biosynthesis of type II polyketide products
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00781  Nogalavinone/aklavinone biosynthesis, deoxynogalonate/deoxyaklanonate => nogalavinone/aklavinone
Enzyme
2.1.1.-         5.5.1.23        5.5.1.26
Other DBs
PubChem: 582805
ChEBI: 85142
3DMET: B04498
NIKKAJI: J2.293.651D
KCF data

ATOM        29
            1   C8x C    11.8300  -18.8300
            2   C8x C    11.8300  -20.2300
            3   C8y C    13.0424  -20.9300
            4   C8y C    14.2549  -20.2300
            5   C8y C    14.2549  -18.8300
            6   C8x C    13.0424  -18.1300
            7   C5x C    15.4673  -20.9300
            8   C8y C    16.6797  -20.2300
            9   C8y C    16.6797  -18.8300
            10  C5x C    15.4673  -18.1300
            11  C8y C    17.8922  -20.9300
            12  C8y C    19.1046  -20.2300
            13  C8y C    19.1046  -18.8300
            14  C8x C    17.8922  -18.1300
            15  C5a C    20.3224  -20.9300
            16  C1b C    21.5349  -20.2300
            17  C5a C    22.7473  -20.9300
            18  C1a C    23.9597  -20.2300
            19  C1b C    20.3224  -17.7800
            20  C7a C    21.5349  -18.4800
            21  O7a O    22.7473  -17.7800
            22  C1a C    23.9597  -18.4800
            23  O6a O    21.5950  -19.6099
            24  O5a O    22.7473  -22.3300
            25  O5a O    20.3237  -22.3298
            26  O5x O    15.4673  -22.3300
            27  O5x O    15.4673  -16.7300
            28  O1a O    13.0424  -22.3298
            29  O1a O    17.8922  -22.3297
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   20  23 2
            26   17  24 2
            27   15  25 2
            28    7  26 2
            29   10  27 2
            30    3  28 1
            31   11  29 1

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