KEGG   COMPOUND: C05570Help
Entry
C05570                      Compound                               

Name
Ergothioneine
Formula
C9H16N3O2S
Exact mass
230.0963
Mol weight
230.3072
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00340  Histidine metabolism
map01100  Metabolic pathways
Enzyme
Other DBs
CAS: 497-30-3
PubChem: 7896
ChEBI: 4828 82707
3DMET: B00790
NIKKAJI: J96.989C
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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