KEGG   COMPOUND: C10726
Entry
C10726                      Compound                               
Name
Xanthoxylin
Formula
C10H12O4
Exact mass
196.0736
Mol weight
196.1999
Structure
Other DBs
CAS: 90-24-4
PubChem: 12909
ChEBI: 10070
KNApSAcK: C00002710
3DMET: B04095
NIKKAJI: J4.315J
LinkDB
KCF data

ATOM        14
            1   C8y C    27.4303  -18.8367
            2   C8x C    27.4303  -20.2383
            3   C8y C    28.6478  -20.9425
            4   C8x C    29.8513  -20.2383
            5   C8y C    29.8513  -18.8367
            6   C8y C    28.6478  -18.1395
            7   C5a C    28.6497  -16.7378
            8   C1a C    29.8582  -16.0352
            9   O5a O    27.4357  -16.0321
            10  O1a O    31.0667  -18.1403
            11  O2a O    26.2158  -18.1388
            12  C1a C    25.0008  -18.8355
            13  O2a O    28.6497  -22.3441
            14  C1a C    27.4429  -23.0429
BOND        14
            1     6   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 2
            5     7   9 2
            6     3   4 1
            7     5  10 1
            8     4   5 2
            9     1  11 1
            10    5   6 1
            11   11  12 1
            12    6   1 2
            13    3  13 1
            14   13  14 1

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