Marvin  01121210012D          

 13 14  0  0  0  0            999 V2000
   -2.4161    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <ID>
CHEBI:63558

> <NAME>
DIBOA

> <DEFINITION>
A lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3.

> <STAR>
3

> <SYNONYM>
DIBOA; 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one; 2,4-Dihydroxy-1,4-benzoxazinone; 2,4-Dihydroxy-1,4-benzoxazin-3-one

> <IUPAC_NAME>
2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one

> <FORMULA>
C8H7NO4

> <MASS>
181.14550

> <MONOISOTOPIC_MASS>
181.03751

> <CHARGE>
0

> <SMILES>
OC1Oc2ccccc2N(O)C1=O

> <INCHI>
InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H

> <INCHIKEY>
COVOPZQGJGUPEY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
17359-54-5

> <REAXYS_REGISTRY_NUMBER>
1077308

> <CHEMIDPLUS>
17359-54-5

> <KEGG_COMPOUND_ACCESSION>
C15770

> <KNAPSACK_ACCESSION>
C00036460

> <METACYC_ACCESSION>
CPD-6365

> <AGRICOLA_CITATION>
IND44219559

> <PUBMED_CITATION>
10385992; 10680174; 18538892; 19642418; 20006732; 21214244; 22173483

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