KEGG   COMPOUND: C00601
Entry
C00601                      Compound                               
Name
Phenylacetaldehyde;
alpha-Tolualdehyde
Formula
C8H8O
Exact mass
120.0575
Mol weight
120.1485
Structure
Reaction
R01377 R02536 R02537 R02611 R02612 R02613 R02615 R10697
R11918
Pathway
map00360  Phenylalanine metabolism
map00643  Styrene degradation
map01100  Metabolic pathways
map01120  Microbial metabolism in diverse environments
Enzyme
1.1.1.90        1.2.1.5         1.2.1.39        1.4.3.4         
1.4.3.21        1.4.9.2         4.1.1.43        4.1.1.109       
4.1.1.-         5.3.99.7
Other DBs
CAS: 122-78-1
PubChem: 3876
ChEBI: 16424
KNApSAcK: C00007535
PDB-CCD: HY1[PDBj]
3DMET: B00145
NIKKAJI: J2.494E
LinkDB
KCF data

ATOM        9
            1   C8x C    14.9800  -23.8700
            2   C8x C    14.9800  -25.2700
            3   C8x C    16.1924  -25.9700
            4   C8x C    17.4049  -25.2700
            5   C8x C    17.4049  -23.8700
            6   C8y C    16.1924  -23.1700
            7   C1b C    16.1924  -21.7702
            8   C4a C    17.3880  -21.0798
            9   O4a O    18.5752  -21.7652
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2

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