KEGG   COMPOUND: C22843
Entry
C22843                      Compound                               
Name
Demethylgadusol;
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
Formula
C7H10O6
Exact mass
190.0477
Mol weight
190.1507
Structure
Reaction
R13233 R13236
Enzyme
1.3.1.126       2.1.1.391
LinkDB
KCF data

ATOM        13
            1   C1y C    13.6957  -28.2509
            2   C2y C    13.6957  -29.6546
            3   C2y C    14.8888  -30.3564
            4   C5x C    16.1521  -29.6546
            5   C1x C    16.1521  -28.2509
            6   C1z C    14.8888  -27.5491
            7   C1b C    14.8888  -26.1454
            8   O1a O    16.0819  -25.4436
            9   O1a O    12.5026  -27.5491
            10  O5x O    17.3453  -30.3564
            11  O1a O    13.9063  -26.5665
            12  O1a O    14.8888  -31.7564
            13  O1a O    12.4833  -30.3546
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     7   8 1
            9     1   9 1 #Down
            10    4  10 2
            11    6  11 1 #Up
            12    3  12 1
            13    2  13 1

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