KEGG   COMPOUND: C13453
Entry
C13453                      Compound                               
Name
Xanthoxin;
2-cis,4-trans-Xanthoxin
Formula
C15H22O3
Exact mass
250.1569
Mol weight
250.33
Structure
Reaction
R06952 R06953 R06954 R06955 R09682
Pathway
map00906  Carotenoid biosynthesis
map01062  Biosynthesis of terpenoids and steroids
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00372  Abscisic acid biosynthesis, beta-carotene => abscisic acid
Enzyme
1.1.1.288       1.13.11.51
Other DBs
CAS: 8066-07-7
PubChem: 586193
ChEBI: 32304
KNApSAcK: C00007240 C00036906
NIKKAJI: J15.578K
LinkDB
KCF data

ATOM        18
            1   C1z C    23.2628  -19.4366
            2   C1z C    22.0490  -18.7363
            3   C1z C    23.2628  -20.8373
            4   C2b C    24.4766  -18.7363
            5   O2x O    24.4766  -20.1369
            6   C1x C    20.8351  -19.4366
            7   C1x C    22.0490  -21.5376
            8   C1a C    24.4766  -21.5376
            9   C2b C    25.6905  -19.4366
            10  C1y C    20.8351  -20.8373
            11  C2c C    26.9043  -18.7363
            12  O1a O    19.6214  -21.4909
            13  C2b C    28.1182  -19.4366
            14  C1a C    26.9043  -17.3359
            15  C4a C    28.1182  -20.8373
            16  O4a O    26.9043  -21.5376
            17  C1a C    22.7490  -17.5239
            18  C1a C    21.0591  -17.7464
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 1 #Up
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16    7  10 1
            17    3   5 1 #Down
            18    2  17 1
            19    2  18 1

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