KEGG   COMPOUND: C08502
Entry
C08502                      Compound                               

Name
Parasorbic acid
Formula
C6H8O2
Exact mass
112.0524
Mol weight
112.1265
Structure
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C08502  Parasorbic acid
Other DBs
CAS: 10048-32-5
PubChem: 10695
ChEBI: 7926
ChEMBL: CHEMBL2252704
KNApSAcK: C00000303
NIKKAJI: J51.180C
KCF data

ATOM        8
            1   O7x O    28.2800  -15.2572
            2   C1y C    27.0702  -15.9610
            3   C7x C    29.4898  -15.9610
            4   C1x C    27.0702  -17.3628
            5   C1a C    25.8545  -15.2572
            6   C2x C    29.4898  -17.3628
            7   O6a O    30.7055  -15.2572
            8   C2x C    28.2800  -18.0551
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 2

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