| Entry |
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| Name |
Chlorogenate;
Chlorogenic acid;
Caffeoyl quinic acid;
trans-5-O-Caffeoyl-D-quinate
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| Formula |
C16H18O9
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| Exact mass |
354.0951
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| Mol weight |
354.3087
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| Structure |
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| Reaction |
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| Pathway |
| map00945 | Stilbenoid, diarylheptanoid and gingerol biosynthesis |
| map01110 | Biosynthesis of secondary metabolites |
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| Enzyme |
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| Brite |
Phytochemical compounds [BR:br08003]
Phenylpropanoids
Monolignols
Caffeate derivatives
C00852 Chlorogenate
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| Other DBs |
| CAS: | 327-97-9 202650-88-2 |
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| KCF data |
ATOM 25
1 C8y C 30.4690 -19.9662
2 C8x C 30.4690 -21.3672
3 C8x C 31.6824 -22.0678
4 C8y C 32.8958 -21.3672
5 C8y C 32.8958 -19.9662
6 C8x C 31.6824 -19.2657
7 O1a O 34.1278 -19.2547
8 O1a O 34.1278 -22.0788
9 C2b C 29.2557 -19.2657
10 C2b C 28.0593 -19.9566
11 C7a C 26.8710 -19.2706
12 O7a O 25.6789 -19.9591
13 O6a O 26.8708 -18.0048
14 C1y C 24.4885 -19.2719
15 C1x C 24.4883 -17.8648
16 C1z C 23.2749 -17.1645
17 C1x C 22.0617 -17.8651
18 C1y C 22.0618 -19.2722
19 C1y C 23.2752 -19.9725
20 O1a O 20.8520 -19.9708
21 O1a O 23.2753 -21.3670
22 C6a C 24.4883 -16.4639
23 O1a O 22.0616 -16.4639
24 O6a O 24.4883 -15.0629
25 O6a O 25.7210 -17.1759
BOND 26
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 5 7 1
8 4 8 1
9 1 9 1
10 9 10 2
11 10 11 1
12 11 12 1
13 11 13 2
14 14 12 1 #Up
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 18 19 1
20 14 19 1
21 18 20 1 #Down
22 19 21 1 #Down
23 16 22 1 #Up
24 16 23 1 #Down
25 22 24 2
26 22 25 1
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