KEGG atom types

Atom Functional group Atom type Description Frequency
C Alkane C1aR-CH316473
C1bR-CH2-R20193
C1cR-CH(-R)-R4964
C1dR-C(-R)2-R698
Cyclic alkane C1xring-CH2-ring14010
C1yring-CH(-R)-ring27376
C1zring-C(-R)2-ring4463
Alkene C2aR=CH2634
C2bR=CH-R3965
C2cR=C(-R)21914
Cyclic alkene C2xring-CH=ring2964
C2yring-C(-R)=ring or ring-C(=R)-ring3722
Alkyne C3aR≡CH43
C3bR≡C-R282
Aldehyde C4aR-CH=O350
Ketone C5aR-C(=O)-R3595
Cyclic ketone C5xring-C(=O)-ring2257
Carboxylic acid C6aR-C(=O)-OH3190
Carboxylic ester C7aR-C(=O)-O-R1691
C7xring-C(=O)-O-ring869
Aromatic ring C8xring-CH=ring19905
C8yring-C(-R)=ring20511
Undefined C C0 8
N Amine N1aR-NH22440
N1bR-NH-R3003
N1cR-N(-R)2374
N1dR-N(-R)3+105
Cyclic amine N1xring-NH-ring806
N1yring-N(-R)-ring1464
Imine N2aR=N-H230
N2bR=N-R163
Cyclic imine N2xring-N=ring357
N2yring-N(-R)+=ring14
Cyan N3aR≡N119
Aromatic ring N4xring-NH-ring785
N4yring-N(-R)-ring840
N5xring-N=ring2131
N5yring-N(-R)+=ring59
Undefined N N0 194
O Hydroxy O1aR-OH18369
O1bN-OH198
O1cP-OH3111
O1dS-OH332
Ether O2aR-O-R4199
O2bP-O-R2481
O2cP-O-P502
O2xring-O-ring5853
Oxo O3aN=O134
O3bP=O2248
O3cS=O941
Aldehyde O4aR-CH=O350
Ketone O5aR-C(=O)-R3595
O5xring-C(=O)-ring2862
Carboxylic acid O6aR-C(=0)-OH6384
Ester O7aR-C(=O)-O-R3382
O7xring-C(=O)-O-ring1738
Undefined O O0 127
S Thiol S1aR-SH100
Thioether S2aR-S-R420
S2xring-S-ring261
Disulfide S3aR-S-S-R45
S3xring-S-S-ring48
Sulfate S4aR-SO3267
Undefined S S0 223
P Attatched to other elements P1aP-R112
Attatched to oxygen P1bP-O2158
Other Halogens XF, Cl, Br, I1419
Others Z 261

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