ChEBI


 13 14  0  0  0  0  0  0  0  0  1 V2000
   33.3342   -7.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8784  -10.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8784   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0304  -11.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1823  -10.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1823   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0304   -8.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3342  -11.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4862  -10.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4862   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3342   -8.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3342  -12.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0304  -12.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
  1 11  2  0  0  0  0
 13  4  1  0  0  0  0
M  END
> <ID>
CHEBI:15794

> <NAME>
juglone

> <DEFINITION>
A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2062; CHEBI:12130; CHEBI:20574

> <SYNONYM>
juglone; Juglone; 8-hydroxy-1,4-naphthoquinone; 5-Hydroxy-1,4-naphthoquinone; 5-hydroxy-1,4-naphthalenedione

> <IUPAC_NAME>
5-hydroxy-1,4-naphthoquinone

> <FORMULA>
C10H6O3

> <MASS>
174.15284

> <MONOISOTOPIC_MASS>
174.03169

> <CHARGE>
0

> <SMILES>
Oc1cccc2C(=O)C=CC(=O)c12

> <INCHI>
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

> <INCHIKEY>
KQPYUDDGWXQXHS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1909764

> <CAS_REGISTRY_NUMBER>
481-39-0

> <GMELIN_REGISTRY_NUMBER>
219094

> <REAXYS_REGISTRY_NUMBER>
1909764

> <CHEMIDPLUS>
481-39-0

> <KEGG_COMPOUND_ACCESSION>
C03840

> <KNAPSACK_ACCESSION>
C00000144

> <NIST_CHEMISTRY_WEBBOOK>
481-39-0

> <PDBECHEM_ACCESSION>
JUG

> <PUBMED_CITATION>
19597959; 23163769; 27322260; 27600097; 27816681; 28069455; 28166217

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