Entry |
|
Name |
|
Formula |
C16H18O9
|
Exact mass |
354.0951
|
Mol weight |
354.3087
|
Structure |
|
Reaction |
|
Pathway |
map00999 | Biosynthesis of various plant secondary metabolites |
map01061 | Biosynthesis of phenylpropanoids |
map01110 | Biosynthesis of secondary metabolites |
|
Enzyme |
|
Brite |
Phytochemical compounds [BR:br08003]
Phenylpropanoids
Coumarins
Coumarins
C01527 Scopolin
Glycosides [BR:br08021]
O-glycosides
Coumarin glycosides
C01527 Scopolin
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 25
1 C8y C 28.6665 -18.9492
2 C8y C 28.6665 -20.3476
3 C8x C 29.8775 -21.0468
4 C8y C 31.0886 -20.3476
5 C8y C 31.0886 -18.9492
6 C8x C 29.8775 -18.2500
7 C8x C 27.4555 -18.2500
8 C8x C 26.2444 -18.9492
9 C8y C 26.2444 -20.3476
10 O7x O 27.4555 -21.0468
11 O2a O 32.3183 -21.0578
12 O2a O 32.3183 -18.2390
13 C1a C 32.3183 -16.8406
14 O6a O 25.0147 -21.0578
15 C1y C 33.5293 -21.7570
16 O2x O 33.5296 -23.1440
17 C1y C 34.7409 -23.8430
18 C1y C 35.9518 -23.1436
19 C1y C 35.9515 -21.7566
20 C1y C 34.7403 -21.0576
21 C1b C 34.7411 -25.2420
22 O1a O 35.9586 -25.9447
23 O1a O 37.1530 -23.8370
24 O1a O 37.1569 -21.0603
25 O1a O 34.7400 -19.6484
BOND 27
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 1 7 1
8 7 8 2
9 8 9 1
10 9 10 1
11 2 10 1
12 4 11 1
13 5 12 1
14 12 13 1
15 9 14 2
16 15 11 1 #Up
17 15 16 1
18 16 17 1
19 17 18 1
20 18 19 1
21 19 20 1
22 15 20 1
23 17 21 1 #Up
24 21 22 1
25 18 23 1 #Down
26 19 24 1 #Up
27 20 25 1 #Down
|