KEGG   COMPOUND: C18235
Entry
C18235                      Compound                               

Name
S-(Hydroxymethyl)mycothiol
Formula
C18H32N2O13S
Exact mass
516.1625
Mol weight
516.5173
Structure
Reaction
Enzyme
Other DBs
PubChem: 103061417
ChEBI: 61586
LinkDB
KCF data

ATOM        34
            1   C1y C    30.7518  -15.0504
            2   C1y C    31.9629  -15.7545
            3   C1y C    33.1757  -15.0532
            4   C1y C    33.1772  -13.6549
            5   C1y C    31.9663  -12.9579
            6   C1y C    30.7535  -13.6520
            7   C1y C    25.9078  -16.4585
            8   C1y C    25.9078  -17.8597
            9   C1y C    27.1250  -18.5638
            10  C1y C    28.3352  -17.8597
            11  C1y C    28.3352  -16.4585
            12  O2x O    27.1250  -15.7614
            13  O2a O    29.5431  -15.7624
            14  N1b N    29.5431  -18.5628
            15  O1a O    24.6937  -18.5643
            16  C1b C    24.6937  -15.7609
            17  O1a O    27.1268  -19.9648
            18  O1a O    23.4716  -16.4445
            19  O1a O    31.9680  -11.5569
            20  O1a O    34.3891  -15.7587
            21  O1a O    31.9612  -17.1555
            22  O1a O    29.5401  -12.9537
            23  O1a O    34.3925  -12.9594
            24  C5a C    29.5338  -19.9579
            25  C1c C    30.7449  -20.6549
            26  N1b N    31.9600  -19.9592
            27  C1b C    30.7432  -22.0560
            28  C5a C    33.1735  -20.6578
            29  C1a C    34.3888  -19.9621
            30  O5a O    33.1719  -22.0588
            31  O5a O    28.3237  -20.6502
            32  S2a S    29.5279  -22.7586
            33  C1b C    28.3205  -22.0624
            34  O1a O    27.1360  -22.7472
BOND        35
            1     7  16 1 #Up
            2     3   4 1
            3     9  17 1 #Up
            4     4   5 1
            5    16  18 1
            6     1  13 1 #Up
            7     5   6 1
            8     5  19 1 #Up
            9     7   8 1
            10    3  20 1 #Up
            11    8   9 1
            12    2  21 1 #Up
            13    9  10 1
            14    6  22 1 #Down
            15   10  11 1
            16    4  23 1 #Down
            17   11  12 1
            18   14  24 1
            19   12   7 1
            20   24  25 1
            21    6   1 1
            22   25  26 1
            23   11  13 1 #Down
            24   25  27 1 #Up
            25   26  28 1
            26   10  14 1 #Down
            27   28  29 1
            28    1   2 1
            29   28  30 2
            30    8  15 1 #Down
            31   24  31 2
            32    2   3 1
            33   27  32 1
            34   32  33 1
            35   33  34 1

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