| Entry |
|
|---|
| Name |
Caffeate;
Caffeic acid;
3,4-Dihydroxycinnamic acid
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| Formula |
C9H8O4
|
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| Exact mass |
180.0423
|
|---|
| Mol weight |
180.1574
|
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| Structure |
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| Comment |
Generic compound in reaction hierarchy
Usually trans-form [CPD: C01197]
Exists in cis and trans forms (the trans-form is shown here)
|
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| Brite |
Carcinogens [BR:br08008]
Group 2B: Possibly carcinogenic to humans
Compounds
C01481 Caffeate
|
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| Other DBs |
|
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| KCF data |
ATOM 13
1 C8y C 27.4635 -17.6069
2 C8x C 28.6643 -16.8968
3 C8x C 27.4594 -18.9908
4 C2b C 26.2592 -16.9211
5 C8y C 29.8767 -17.5944
6 C8x C 28.6719 -19.6884
7 C8y C 29.8827 -18.9989
8 O1a O 31.0734 -16.9040
9 O1a O 31.0808 -19.6955
10 C2b C 25.0359 -17.6370
11 C6a C 23.8389 -16.9552
12 O6a O 22.6603 -17.6448
13 O6a O 23.9004 -15.5406
BOND 13
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 3 6 2
6 5 7 2
7 5 8 1
8 7 9 1
9 6 7 1
10 4 10 2
11 10 11 1
12 11 12 1
13 11 13 2
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