KEGG   COMPOUND: C05570Help
Entry
C05570                      Compound                               

Name
Ergothioneine
Formula
C9H16N3O2S
Exact mass
230.0963
Mol weight
230.3072
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Histidine metabolism
Other DBs
CAS: 
497-30-3
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        15
            1   C8y C     9.7300  -20.2300
            2   C1b C    10.9424  -20.9300
            3   C1c C    12.1549  -20.2300
            4   C6a C    13.3673  -20.9300
            5   O6a O    14.5797  -20.2300
            6   O6a O    13.3673  -22.3300
            7   N1d N    12.1549  -18.8302 #+
            8   C1a C    13.3861  -18.1192
            9   C1a C    10.9613  -18.1410
            10  C1a C    12.1549  -17.4302
            11  C8x C     9.5837  -18.8377
            12  N4x N     8.2142  -18.5466
            13  C8y C     7.5142  -19.7590
            14  N5x N     8.4510  -20.7994
            15  S1a S     6.1001  -19.9080
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     3   7 1 #Down
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14    1  14 1
            15   13  15 1

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