KEGG   COMPOUND: C01481
Entry
C01481                      Compound                               

Name
Caffeate;
Caffeic acid;
3,4-Dihydroxycinnamic acid
Formula
C9H8O4
Exact mass
180.0423
Mol weight
180.1574
Structure
Comment
Generic compound in reaction hierarchy
Usually trans-form [CPD:C01197]
Exists in cis and trans forms (the trans-form is shown here)
Other DBs
CAS: 331-39-5
PubChem: 4652
ChEBI: 16433 17395 36281
ChEMBL: CHEMBL145
KNApSAcK: C00000615
PDB-CCD: DHC[PDBj]
3DMET: B00301
NIKKAJI: J1.524E
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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Drug (1)   
   CHEMBL (1)   
Chemical substance (24)   
   PubChem (1)   
   ChEBI (3)   
   3DMET (1)   
   HMDB (1)   
   HSDB (1)   
   KNApSAcK (1)   
   MASSBANK (14)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (25)   

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