Marvin  05130718212D          

  9  9  0  0  0  0            999 V2000
    0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:44923

> <NAME>
phenylboronic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:38271; CHEBI:44922

> <SYNONYM>
phenyldihydroxyborane; PHENYL BORONIC ACID; dihydroxy(phenyl)borane; Benzeneboronic acid; benzeneboronic acid

> <IUPAC_NAME>
phenylboronic acid; phenylboranediol

> <FORMULA>
C6H7BO2

> <MASS>
121.92958

> <MONOISOTOPIC_MASS>
122.05391

> <CHARGE>
0

> <SMILES>
OB(O)c1ccccc1

> <INCHI>
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H

> <INCHIKEY>
HXITXNWTGFUOAU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
970972

> <CAS_REGISTRY_NUMBER>
98-80-6

> <GMELIN_REGISTRY_NUMBER>
3328

> <CHEMIDPLUS>
98-80-6

> <DRUGBANK_ACCESSION>
DB01795

> <KEGG_COMPOUND_ACCESSION>
C16200

> <PDBECHEM_ACCESSION>
PBC

$$$$