KEGG   COMPOUND: C21731
Entry
C21731                      Compound                               
Name
2-(Hydroxysulfanyl)hercynine;
Nalpha,Nalpha,Nalpha-Trimethyl-2-(hydroxysulfanyl)-L-histidine;
2-Sulfenohercynine
Formula
C9H16N3O3S
Exact mass
246.0912
Mol weight
246.3066
Structure
Reaction
Enzyme
Other DBs
PubChem: 350078308
ChEBI: 181946
KCF data

ATOM        16
            1   C8y C    18.0499  -16.4990
            2   C1b C    19.2611  -17.1983
            3   C1c C    20.4723  -16.4990
            4   C6a C    21.6834  -17.1983
            5   O6a O    22.8946  -16.4990
            6   O6a O    21.6834  -18.5969
            7   N1d N    20.4723  -15.1007 #+
            8   C1a C    21.7022  -14.3904
            9   C1a C    19.2799  -14.4122
            10  C1a C    20.4723  -13.7021
            11  C8x C    17.9038  -15.1082
            12  N4x N    16.5357  -14.8174
            13  C8y C    15.8364  -16.0285
            14  N5x N    16.7722  -17.0678
            15  S4a S    14.4238  -16.1774
            16  O1d O    13.8568  -17.4517
BOND        16
            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
            16   15  16 1

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