| Entry |
|
|---|
| Name |
5-O-Caffeoylshikimic acid
|
|---|
| Formula |
C16H16O8
|
|---|
| Exact mass |
336.0845
|
|---|
| Mol weight |
336.2934
|
|---|
| Structure |
|
|---|
| Reaction |
|
|---|
| Pathway |
| map00945 | Stilbenoid, diarylheptanoid and gingerol biosynthesis |
| map01110 | Biosynthesis of secondary metabolites |
|
|---|
| Module |
| M00039 | Monolignol biosynthesis, phenylalanine/tyrosine => monolignol |
|
|---|
| Enzyme |
|
|---|
| Brite |
Phytochemical compounds [BR:br08003]
Phenylpropanoids
Monolignols
Caffeate derivatives
C10434 5-O-Caffeoylshikimic acid
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 24
1 C1y C 25.2426 -17.3726
2 C1x C 25.3009 -15.9750
3 C1y C 24.0324 -18.0796
4 O7a O 26.4587 -18.0853
5 C2y C 24.0147 -15.2784
6 C1y C 22.8160 -17.3901
7 O1a O 24.0381 -19.4831
8 C7a C 27.6691 -17.3901
9 C2x C 22.8101 -15.9867
10 C6a C 24.0089 -13.8808
11 O1a O 21.6056 -18.0913
12 C2b C 28.8678 -18.0913
13 O6a O 27.6691 -15.9867
14 O6a O 22.7926 -13.1856
15 O6a O 25.2191 -13.1739
16 C2b C 30.0851 -17.3960
17 C8y C 31.2955 -18.0971
18 C8x C 32.5118 -17.3960
19 C8x C 31.2955 -19.4948
20 C8y C 33.7163 -18.0971
21 C8x C 32.5118 -20.1972
22 C8y C 33.7163 -19.4948
23 O1a O 34.9322 -17.3960
24 O1a O 34.9322 -20.1972
BOND 25
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 3 6 1
6 3 7 1 #Down
7 4 8 1
8 5 9 2
9 5 10 1
10 6 11 1 #Down
11 8 12 1
12 8 13 2
13 10 14 2
14 10 15 1
15 12 16 2
16 16 17 1
17 17 18 1
18 17 19 2
19 18 20 2
20 19 21 1
21 20 22 1
22 20 23 1
23 22 24 1
24 6 9 1
25 21 22 2
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