KEGG   COMPOUND: C01513
Entry
C01513                      Compound                               
Name
Lupinate;
Lupinic acid;
3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine;
(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid
Formula
C13H18N6O3
Exact mass
306.1440
Mol weight
306.32
Structure
Reaction
R03133
Pathway
map00908  Zeatin biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
2.5.1.50
Other DBs
CAS: 67392-79-4
PubChem: 4679
ChEBI: 15877 30886 6572
NIKKAJI: J14.630G
LinkDB
KCF data

ATOM        22
            1   C8y C    25.4100  -18.0600
            2   C8y C    25.4100  -16.6600
            3   N4y N    24.0100  -18.4800
            4   N5x N    26.6000  -18.7600
            5   C8y C    26.6000  -15.9600
            6   N5x N    24.0100  -16.2400
            7   C8x C    23.2400  -17.3600
            8   C8x C    27.7900  -18.0600
            9   N5x N    27.7900  -16.6600
            10  N1b N    26.6000  -14.5600
            11  C1b C    27.8124  -13.8600
            12  C2b C    29.0079  -14.5504
            13  C2c C    30.1953  -13.8649
            14  C1b C    31.3865  -14.5529
            15  C1a C    30.1955  -12.4602
            16  O1a O    32.5760  -13.8662
            17  C1b C    24.0100  -19.8800
            18  C1c C    22.7976  -20.5800
            19  C6a C    21.6021  -19.8896
            20  N1a N    22.7975  -21.9798
            21  O6a O    20.4147  -20.5751
            22  O6a O    21.6020  -18.4803
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6   7 2
            11    8   9 2
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1 #Up
            22   19  21 1
            23   19  22 2

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