| Entry |
|
|---|
| 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 |
396.35
|
|---|
| Structure |
|
|---|
| Reaction |
|
|---|
| Pathway |
| map01057 | Biosynthesis of type II polyketide products |
| map01110 | Biosynthesis of secondary metabolites |
|
|---|
| Module |
| M00781 | Nogalavinone/aklavinone biosynthesis, deoxynogalonate/deoxyaklanonate => nogalavinone/aklavinone |
|
|---|
| Enzyme |
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| 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
|
|---|
