| Entry |
|
|---|
| Name |
Bergapten;
5-Methoxypsoralen;
O-Methylbergaptol;
5-Methoxyfuranocoumarin
|
|---|
| Formula |
C12H8O4
|
|---|
| Exact mass |
216.0423
|
|---|
| Mol weight |
216.1895
|
|---|
| Structure |
|
|---|
| Remark |
|
|---|
| 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
Furanocoumarins
C01557 Bergapten
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
D DERMATOLOGICALS
D05 ANTIPSORIATICS
D05B ANTIPSORIATICS FOR SYSTEMIC USE
D05BA Psoralens for systemic use
D05BA03 Bergapten
D07521 Bergaptene (DCF)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 16
1 C8y C 28.3500 -16.6600
2 C8y C 29.6100 -17.3600
3 C8y C 28.3500 -15.2600
4 C8x C 27.1600 -17.3600
5 C8y C 30.8000 -16.6600
6 O2a O 29.6100 -18.6900
7 C8x C 29.6100 -14.5600
8 O7x O 27.1600 -14.5600
9 C8x C 25.9000 -16.6600
10 C8y C 30.8000 -15.2600
11 C8x C 32.1300 -17.0800
12 C1a C 28.4200 -19.3900
13 C8y C 25.9000 -15.2600
14 O2x O 32.1300 -14.8400
15 C8x C 32.9700 -15.9600
16 O6a O 24.7100 -14.5600
BOND 18
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1
10 5 11 1
11 6 12 1
12 8 13 1
13 10 14 1
14 11 15 2
15 13 16 2
16 7 10 2
17 9 13 1
18 14 15 1
|
|---|
