KEGG   COMPOUND: C17412Help
Entry
C17412                      Compound                               

Name
Shikonin
Formula
C16H16O5
Exact mass
288.0998
Mol weight
288.2952
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00130  Ubiquinone and other terpenoid-quinone biosynthesis
map01110  Biosynthesis of secondary metabolites
Brite
Phytochemical compounds [BR:br08003]
 Others
  Naphthoquinones
   alpha-Naphthoquinones
    C17412  Shikonin
Major components of natural products [BR:br08323]
 Crude drugs
  Lithospermum root
   C17412  Shikonin
BRITE hierarchy
Other DBs
CAS: 517-89-5
PubChem: 96023762
ChEBI: 81068
ChEMBL: CHEMBL9470
KNApSAcK: C00000859
NIKKAJI: J13.981E
KCF data Show

ATOM        21
            1   C8y C    34.3750  -22.1289
            2   C8y C    34.3750  -23.5357
            3   C5x C    35.6410  -21.3552
            4   C8y C    33.1792  -21.4256
            5   C5x C    35.6410  -24.2390
            6   C8y C    33.1792  -24.2390
            7   C2y C    36.8367  -22.0586
            8   O5x O    35.6410  -20.0190
            9   C8x C    31.9835  -22.1289
            10  C2x C    36.8367  -23.5357
            11  O5x O    35.6410  -25.5753
            12  C8x C    31.9835  -23.5357
            13  C1c C    38.0323  -21.3552
            14  C1b C    39.2562  -22.0487
            15  C2b C    40.4433  -21.3502
            16  C2c C    41.6544  -22.0365
            17  C1a C    42.8312  -21.3443
            18  C1a C    41.6661  -23.4645
            19  O1a O    33.1792  -20.0190
            20  O1a O    33.1792  -25.6457
            21  O1a O    38.0211  -19.9439
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   16  18 1
            20    4  19 1
            21    6  20 1
            22   13  21 1 #Down

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