ChEBI
  Marvin  02080609132D          

 15 16  0  0  0  0            999 V2000
    6.0202   -2.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -3.2228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7334   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -4.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -3.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -4.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -5.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  3  2  0  0  0  0
  5  4  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <ID>
CHEBI:18048

> <NAME>
DIMBOA

> <DEFINITION>
A lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11442; CHEBI:19354; CHEBI:913

> <SYNONYM>
DIMBOA; 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one; 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one; 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one; 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one

> <IUPAC_NAME>
2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one

> <FORMULA>
C9H9NO5

> <MASS>
211.17150

> <MONOISOTOPIC_MASS>
211.04807

> <CHARGE>
0

> <SMILES>
COc1ccc2N(O)C(=O)C(O)Oc2c1

> <INCHI>
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3

> <INCHIKEY>
GDNZNIJPBQATCZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1078658

> <CAS_REGISTRY_NUMBER>
15893-52-4

> <REAXYS_REGISTRY_NUMBER>
1078658

> <CHEMIDPLUS>
15893-52-4

> <KEGG_COMPOUND_ACCESSION>
C04720

> <KNAPSACK_ACCESSION>
C00026498

> <WIKIPEDIA_ACCESSION>
DIMBOA

> <PUBMED_CITATION>
23647315; 23771234

$$$$