| Entry |
|
|---|
| Name |
Betanidin;
(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
|
|---|
| Formula |
C18H16N2O8
|
|---|
| Exact mass |
388.0907
|
|---|
| Mol weight |
388.3282
|
|---|
| Structure |
|
|---|
| Comment |
including tautomers
|
|---|
| Reaction |
|
|---|
| Pathway |
| map01110 | Biosynthesis of secondary metabolites |
|
|---|
| Module |
| M00961 | Betacyanin biosynthesis, L-tyrosine => amaranthin |
|
|---|
| Enzyme |
2.4.1.-
|
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| Brite |
Phytochemical compounds [BR:br08003]
Amino acid related compounds
Betalains
Betacyanins
C08539 Betanidin
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 28
1 C8y C 25.4283 -14.7017
2 N2y N 26.7517 -15.1388 #+
3 C8y C 25.4400 -13.3085
4 C8x C 24.2100 -15.3838
5 C1y C 27.5852 -14.0138
6 C2b C 26.7517 -16.5438
7 C1x C 26.7691 -12.8771
8 C8x C 24.2393 -12.5973
9 C8y C 23.0152 -14.6783
10 C6a C 28.9843 -14.0081
11 C2b C 27.9641 -17.2491
12 C8y C 23.0267 -13.2852
13 O1a O 21.7968 -15.3604
14 O6a O 29.6838 -12.7955
15 O6a O 29.6838 -15.2264 #-
16 C2y C 27.9641 -18.6540
17 O1a O 21.8259 -12.5683
18 C1x C 26.7457 -19.3476
19 C2x C 29.1767 -19.3476
20 C1y C 26.7457 -20.7524
21 C2y C 29.1767 -20.7524
22 N1x N 27.9641 -21.4579
23 C6a C 25.5333 -21.4579
24 C6a C 30.3891 -21.4579
25 O6a O 24.3150 -20.7524
26 O6a O 25.5333 -22.8569
27 O6a O 30.3891 -22.8569
28 O6a O 31.6074 -20.7524
BOND 30
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 1
5 2 6 2
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1 #Up
10 6 11 1
11 8 12 2
12 9 13 1
13 10 14 2
14 10 15 1
15 11 16 2
16 12 17 1
17 16 18 1
18 16 19 1
19 18 20 1
20 19 21 2
21 20 22 1
22 20 23 1 #Down
23 21 24 1
24 23 25 1
25 23 26 2
26 24 27 1
27 24 28 2
28 5 7 1
29 9 12 1
30 21 22 1
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