KEGG   COMPOUND: C08278
Entry
C08278                      Compound                               

Name
Suberic acid;
Cork acid;
1,8-Octanedioic acid;
Octanedioic acid;
1,6-Hexanedicarboxylic acid
Formula
C8H14O4
Exact mass
174.0892
Mol weight
174.1944
Structure
Brite
Compounds with biological roles [BR:br08001]
 Organic acids
  Carboxylic acids
   Dicarboxylic acids
    C08278  Suberate
Lipids [BR:br08002]
 FA  Fatty acyls
  FA01 Fatty Acids and Conjugates
   FA0117 Dicarboxylic acids
    C08278  Octanedioic acid
Other DBs
CAS: 505-48-6
PubChem: 10476
ChEBI: 9300
ChEMBL: CHEMBL1162491
LIPIDMAPS: LMFA01170001
KNApSAcK: C00001204
PDB-CCD: OCE[PDBj]
3DMET: B02156
NIKKAJI: J6.225A
KCF data

ATOM        12
            1   C6a C    19.5522  -16.2404
            2   C1b C    20.7700  -16.9396
            3   O6a O    18.3403  -16.9396
            4   O6a O    19.5522  -14.8419
            5   C1b C    21.9820  -16.2404
            6   C1b C    23.1940  -16.9396
            7   C1b C    24.4060  -16.2404
            8   C1b C    25.6180  -16.9396
            9   C1b C    26.8300  -16.2404
            10  C6a C    28.0478  -16.9396
            11  O6a O    29.2597  -16.2404
            12  O6a O    28.0478  -18.3381
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2

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Ontology (2)   
   KEGG BRITE (2)   
Drug (2)   
   KEGG ENVIRON (1)   
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Chemical substance (21)   
   PubChem (1)   
   ChEBI (1)   
   3DMET (1)   
   HMDB (1)   
   KNApSAcK (1)   
   LIPIDMAPS (1)   
   MASSBANK (13)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (25)   

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