KEGG   COMPOUND: C19495
Entry
C19495                      Compound                               
Name
Penicillic acid;
3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid
Formula
C8H10O4
Exact mass
170.0579
Mol weight
170.16
Structure
Other DBs
CAS: 90-65-3
PubChem: 124490167
ChEBI: 53395
KNApSAcK: C00024006
LinkDB
KCF data

ATOM        12
            1   C1a C    18.6424  -17.9900
            2   O2a O    19.8549  -18.6900
            3   C2c C    21.0673  -17.9900
            4   C5a C    22.2797  -18.6900
            5   C2b C    21.0673  -16.5900
            6   C6a C    22.2824  -15.8900
            7   O6a O    23.4949  -16.5900
            8   O6a O    22.2824  -14.4900
            9   C2c C    22.2797  -20.0900
            10  C2a C    21.0526  -20.7986
            11  C1a C    23.4773  -20.7815
            12  O5a O    23.4773  -17.9985
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 1
            9     9  10 2
            10    9  11 1
            11    4  12 2

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