KEGG   COMPOUND: C00417Help
Entry
C00417                      Compound                               

Name
cis-Aconitate;
cis-Aconitic acid
Formula
C6H6O6
Exact mass
174.0164
Mol weight
174.1082
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
map00020  Citrate cycle (TCA cycle)
map00630  Glyoxylate and dicarboxylate metabolism
map00660  C5-Branched dibasic acid metabolism
map00720  Carbon fixation pathways in prokaryotes
map01060  Biosynthesis of plant secondary metabolites
map01061  Biosynthesis of phenylpropanoids
map01062  Biosynthesis of terpenoids and steroids
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
map01065  Biosynthesis of alkaloids derived from histidine and purine
map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
map01070  Biosynthesis of plant hormones
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  Microbial metabolism in diverse environments
map01130  Biosynthesis of antibiotics
map01210  2-Oxocarboxylic acid metabolism
Module
M00012  Glyoxylate cycle
M00173  Reductive citrate cycle (Arnon-Buchanan cycle)
M00740  Methylaspartate cycle
Enzyme
4.1.1.6         4.2.1.3         5.3.3.7
Brite
Compounds with biological roles [BR:br08001]
 Organic acids
  Carboxylic acids
   Tricarboxylic acids
    C00417  cis-Aconitate
BRITE hierarchy
Other DBs
CAS: 585-84-2
PubChem: 3707
ChEBI: 16383 32805
ChEMBL: CHEMBL347285
KNApSAcK: C00001177
3DMET: B00107
NIKKAJI: J37.488A
KCF data Show

ATOM        12
            1   C2c C    22.5011  -16.1837
            2   C1b C    23.2152  -14.9453
            3   C2b C    21.0791  -16.1837
            4   C6a C    23.2152  -17.4157
            5   C6a C    24.6372  -14.9453
            6   C6a C    20.3647  -17.4157
            7   O6a O    22.8549  -18.7854
            8   O6a O    24.6372  -17.4090
            9   O6a O    25.3449  -16.2537
            10  O6a O    25.2815  -13.8533
            11  O6a O    18.9363  -17.4090
            12  O6a O    20.8562  -18.7570
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2

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