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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 19:02:29 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240442

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide

Description

2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310071921022D          

 31 33  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 12  1  6  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 13 25  1  1  0  0  0
 25 14  1  0  0  0  0
  7 26  1  6  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 10 29  1  6  0  0  0
 13 30  1  6  0  0  0
 31 14  1  0  0  0  0
M  END

HMDB0240442
     RDKit          3D
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide
 40 42  0  0  0  0  0  0  0  0999 V2000
   -5.0925    2.5539    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.2224   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    2.8795   -1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    1.1703    0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0780    0.9449   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.0087   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.1403   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.1716    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.9819    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -0.9263    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.0472    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -1.9807    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -0.8401    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.2694    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.2112    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.3639   -0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.4920   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.2927   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.2072   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.3660    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.8048    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.1664   -0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2993   -0.6269   -1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.0845    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    0.0862    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    3.4969   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.5281    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.3423    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.4897    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.9371    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -2.8814    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -0.8049    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    1.1890   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.7806   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1170   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.3091    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.0896   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.3163   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.4570    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -0.8055    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 18  8  1  0
 15 10  1  0
  3 26  1  0
  4 27  1  1
  6 28  1  1
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  6
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END


  Mrv1652310071921022D          

 31 33  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 12  1  6  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 13 25  1  1  0  0  0
 25 14  1  0  0  0  0
  7 26  1  6  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 10 29  1  6  0  0  0
 13 30  1  6  0  0  0
 31 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240442

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1

> <INCHI_KEY>
CKVNYXWAZIGXDC-CPFHXUIISA-N

> <FORMULA>
C14H15NO10

> <MOLECULAR_WEIGHT>
357.271

> <EXACT_MASS>
357.069595687

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.392790419492883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.3474785786666663

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.89743217122175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8683259901838447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865743497844354

> <JCHEM_POLAR_SURFACE_AREA>
166.21999999999997

> <JCHEM_REFRACTIVITY>
74.28800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240442
     RDKit          3D
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide
 40 42  0  0  0  0  0  0  0  0999 V2000
   -5.0925    2.5539    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.2224   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    2.8795   -1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    1.1703    0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0780    0.9449   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.0087   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.1403   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.1716    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.9819    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -0.9263    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.0472    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -1.9807    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -0.8401    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.2694    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.2112    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.3639   -0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.4920   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.2927   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.2072   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.3660    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.8048    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.1664   -0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2993   -0.6269   -1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.0845    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    0.0862    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    3.4969   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.5281    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.3423    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.4897    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.9371    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -2.8814    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -0.8049    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    1.1890   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.7806   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1170   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.3091    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.0896   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.3163   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.4570    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -0.8055    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 18  8  1  0
 15 10  1  0
  3 26  1  0
  4 27  1  1
  6 28  1  1
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  6
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   15                                                  
CONECT    6    4    5   23                                                  
CONECT    7    8    9   16   26                                             
CONECT    8    7   10   17   27                                             
CONECT    9    7   13   18   28                                             
CONECT   10    8   12   24   29                                             
CONECT   11   14   15   19                                                  
CONECT   12   10   20   21                                                  
CONECT   13    9   24   25   30                                             
CONECT   14   11   23   25   31                                             
CONECT   15    5   11   22                                                  
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23    6   14                                                       
CONECT   24   10   13                                                       
CONECT   25   13   14                                                       
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0240442
HETATM    1  O1  UNL     1      -5.092   2.554   0.317  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.063   2.222  -0.324  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.828   2.879  -1.522  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.160   1.170   0.208  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.078   0.945  -0.642  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.272  -0.009  -0.045  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.031  -0.140  -0.626  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.026   0.172   0.183  1.00  0.00           C  
HETATM    9  O5  UNL     1       1.867  -0.982   0.270  1.00  0.00           O  
HETATM   10  C5  UNL     1       3.230  -0.926   0.336  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.946  -2.047   0.742  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.323  -1.981   0.805  1.00  0.00           C  
HETATM   13  C8  UNL     1       6.020  -0.840   0.478  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.314   0.269   0.076  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.930   0.211   0.010  1.00  0.00           C  
HETATM   16  N1  UNL     1       3.204   1.364  -0.408  1.00  0.00           N  
HETATM   17  O6  UNL     1       3.894   2.492  -0.731  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.787   1.293  -0.472  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.192   2.207  -1.099  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.938  -1.366   0.047  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.032  -1.805   1.356  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.378  -1.166  -0.445  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.299  -0.627  -1.734  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.962  -0.085   0.467  1.00  0.00           C  
HETATM   25  O10 UNL     1      -5.311   0.086   0.279  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.014   3.497  -1.614  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.796   1.528   1.197  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.102   0.342   1.011  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.773   0.490   1.198  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.389  -2.937   0.997  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.865  -2.881   1.130  1.00  0.00           H  
HETATM   32  H7  UNL     1       7.102  -0.805   0.533  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.815   1.189  -0.192  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.629   2.781  -1.662  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.479  -2.117  -0.619  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.852  -2.309   1.556  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.956  -2.090  -0.422  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.108  -1.316  -2.401  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.821  -0.457   1.520  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.737  -0.805   0.242  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   24   27
CONECT    5    6
CONECT    6    7   20   28
CONECT    7    8
CONECT    8    9   18   29
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17   18
CONECT   17   34
CONECT   18   19   19
CONECT   20   21   22   35
CONECT   21   36
CONECT   22   23   24   37
CONECT   23   38
CONECT   24   25   39
CONECT   25   40
END

HMDB0240442
     RDKit          3D
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide
 40 42  0  0  0  0  0  0  0  0999 V2000
   -5.0925    2.5539    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.2224   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    2.8795   -1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    1.1703    0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0780    0.9449   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.0087   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.1403   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.1716    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.9819    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -0.9263    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.0472    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -1.9807    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -0.8401    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.2694    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.2112    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.3639   -0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.4920   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.2927   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.2072   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.3660    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.8048    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.1664   -0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2993   -0.6269   -1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.0845    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    0.0862    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    3.4969   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.5281    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.3423    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.4897    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.9371    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -2.8814    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -0.8049    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    1.1890   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.7806   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1170   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.3091    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.0896   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.3163   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.4570    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -0.8055    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 18  8  1  0
 15 10  1  0
  3 26  1  0
  4 27  1  1
  6 28  1  1
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  6
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,4R,6R)-3,4,5-Trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₅NO₁₀

Average Molecular Weight

357.271

Monoisotopic Molecular Weight

357.069595687

IUPAC Name

(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O

InChI Identifier

InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1

InChI Key

CKVNYXWAZIGXDC-CPFHXUIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
O-glycosyl compound
Glycosyl compound
Benzoxazinone
Benzoxazine
Benzomorpholine
Beta-hydroxy acid
Benzenoid
Pyran
Oxazinane
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Hydroxamic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240442)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240442)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.29 m³·mol⁻¹	ChemAxon
Polarizability	31.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.273	30932474
DeepCCS	[M-H]-	174.378	30932474
DeepCCS	[M-2H]-	207.619	30932474
DeepCCS	[M+Na]+	182.046	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.83 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2998 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1420.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	241.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	260.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	330.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	476.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	263.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1113.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	258.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide	[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O	5089.6	Standard polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide	[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O	2801.0	Standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide	[H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O	3083.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O	2969.6	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O	2989.1	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C1O	2977.9	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O	2986.6	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O)C1O	2921.8	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C)C1O	2924.5	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O[Si](C)(C)C	2937.7	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O	2962.9	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O	2961.2	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C	2963.0	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	2900.5	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	2916.4	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2912.0	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2952.8	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2905.2	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O	3239.2	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O	3256.3	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C1O	3242.9	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O	3253.6	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3405.8	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3396.6	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3419.4	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O	3421.2	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O	3441.9	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3423.5	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3560.4	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3589.1	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3564.7	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3581.2	Semi standard non polar	33892256
2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3709.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 10V, Positive-QTOF	splash10-0006-0009000000-4f167ac6c2bf4185a40a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 20V, Positive-QTOF	splash10-03di-0900000000-395d2e392dff7079c880	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 40V, Positive-QTOF	splash10-05cr-1900000000-c9f33878291926018afb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 10V, Negative-QTOF	splash10-0a4i-0219000000-248989999251477fc129	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 20V, Negative-QTOF	splash10-08pi-0912000000-e5257da07cdb21d0a121	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 40V, Negative-QTOF	splash10-0229-4900000000-2e13b7d0c05d4c53fb58	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093600

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960862

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide (HMDB0240442)

MOL for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

3D MOL for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

3D SDF for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

3D-SDF for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

PDB for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

3D PDB for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

SMILES for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

INCHI for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

Structure for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

3D Structure for HMDB0240442 (2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra