KEGG   COMPOUND: C16579
Entry
C16579                      Compound                               
Name
trans-Homoaconitate;
(E)-1,2,4-But-1-enetricarboxylic acid
Formula
C7H8O6
Exact mass
188.0321
Mol weight
188.1348
Structure
Reaction
R08213
Other DBs
PubChem: 51090908
ChEBI: 80582
NIKKAJI: J181.758B
LinkDB
KCF data

ATOM        13
            1   C2c C    31.6844  -21.4049
            2   C1b C    30.4714  -20.7017
            3   C2b C    32.8974  -20.7017
            4   C6a C    31.6844  -22.8050
            5   C1b C    29.2520  -21.4049
            6   O6a O    30.4650  -23.5018
            7   O6a O    32.9038  -23.5018
            8   C6a C    28.0389  -20.7017
            9   O6a O    28.0455  -19.2953
            10  O6a O    26.8259  -21.4049
            11  C6a C    32.8958  -19.3200
            12  O6a O    31.6857  -18.6232
            13  O6a O    34.1106  -18.6168
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    3  11 1
            11   11  12 1
            12   11  13 2

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