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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 18:51:50 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240438

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

2-Hydroxy-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-Hydroxy-1,4-benzoxazin-3-one glucuronide.

Structure

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

  Mrv1652310071917332D          

 30 32  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   -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  2  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  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 13 24  1  1  0  0  0
 24 14  1  0  0  0  0
  7 25  1  6  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 10 28  1  6  0  0  0
 13 29  1  6  0  0  0
 30 14  1  0  0  0  0
M  END

HMDB0240438
     RDKit          3D
2-Hydroxy-1,4-benzoxazin-3-one glucuronide
 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2907   -2.2771   -2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -1.2493   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.9210   -2.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.4149   -0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7429   -0.8760   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.1456   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3079   -0.3530    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.2437   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.8909    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    0.6437    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.3874    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    1.1058    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    0.0972    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.6217   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.3581   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.0537   -1.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.8099   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.5857   -2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    0.7486    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.0859    2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.8867    1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4043    1.0309    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -0.2885    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.0678    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423   -0.3242   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.6448   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.9045   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.9944   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    2.1699    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    1.6437    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -0.1459    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -1.4071   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.2786   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.7893    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.7609    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.8141    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.6925    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -1.1962    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.9301    0.1048 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  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  8  1  0
 15 10  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  6
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END

  Mrv1652310071917332D          

 30 32  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   -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  2  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  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 13 24  1  1  0  0  0
 24 14  1  0  0  0  0
  7 25  1  6  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 10 28  1  6  0  0  0
 13 29  1  6  0  0  0
 30 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240438

> <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=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1

> <INCHI_KEY>
PXAGSWBDUVOULJ-CPFHXUIISA-N

> <FORMULA>
C14H15NO9

> <MOLECULAR_WEIGHT>
341.272

> <EXACT_MASS>
341.074681067

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.729984073705275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.2572301839999998

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.072608213670239

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0517098647537124

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9838955750030682

> <JCHEM_POLAR_SURFACE_AREA>
158.26999999999998

> <JCHEM_REFRACTIVITY>
75.05930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240438
     RDKit          3D
2-Hydroxy-1,4-benzoxazin-3-one glucuronide
 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2907   -2.2771   -2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -1.2493   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.9210   -2.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.4149   -0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7429   -0.8760   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.1456   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3079   -0.3530    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.2437   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.8909    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    0.6437    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.3874    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    1.1058    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    0.0972    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.6217   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.3581   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.0537   -1.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.8099   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.5857   -2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    0.7486    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.0859    2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.8867    1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4043    1.0309    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -0.2885    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.0678    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423   -0.3242   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.6448   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.9045   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.9944   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    2.1699    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    1.6437    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -0.1459    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -1.4071   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.2786   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.7893    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.7609    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.8141    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.6925    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -1.1962    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.9301    0.1048 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  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  8  1  0
 15 10  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  6
 22 37  1  0
 23 38  1  0
 24 39  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  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   30  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   22                                                  
CONECT    7    8    9   16   25                                             
CONECT    8    7   10   17   26                                             
CONECT    9    7   13   18   27                                             
CONECT   10    8   12   23   28                                             
CONECT   11   14   15   19                                                  
CONECT   12   10   20   21                                                  
CONECT   13    9   23   24   29                                             
CONECT   14   11   22   24   30                                             
CONECT   15    5   11                                                       
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    6   14                                                       
CONECT   23   10   13                                                       
CONECT   24   13   14                                                       
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0240438
HETATM    1  O1  UNL     1      -3.291  -2.277  -2.370  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.800  -1.249  -1.872  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.099  -0.921  -2.202  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.032  -0.415  -0.961  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.743  -0.876  -0.728  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.962   0.146  -0.210  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.308  -0.353   0.071  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.287   0.244  -0.725  1.00  0.00           C  
HETATM    9  O5  UNL     1       2.167   0.891   0.150  1.00  0.00           O  
HETATM   10  C5  UNL     1       3.497   0.644   0.338  1.00  0.00           C  
HETATM   11  C6  UNL     1       4.237   1.387   1.258  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.576   1.106   1.417  1.00  0.00           C  
HETATM   13  C8  UNL     1       6.167   0.097   0.670  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.411  -0.622  -0.232  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.080  -0.358  -0.406  1.00  0.00           C  
HETATM   16  N1  UNL     1       3.251  -1.054  -1.309  1.00  0.00           N  
HETATM   17  C11 UNL     1       2.004  -0.810  -1.474  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.274  -1.586  -2.421  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.505   0.749   1.040  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.027   0.086   2.187  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.984   0.887   1.083  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.404   1.031   2.406  1.00  0.00           O  
HETATM   23  C14 UNL     1      -3.683  -0.288   0.420  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.041  -0.068   0.324  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.342  -0.324  -2.996  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.918   0.645  -1.327  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.841   0.904  -1.015  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.835   0.994  -1.416  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.756   2.170   1.831  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.205   1.644   2.112  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.203  -0.146   0.770  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.864  -1.407  -0.816  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.668  -2.279  -2.001  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.071   1.789   1.117  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.529  -0.761   2.351  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.271   1.814   0.524  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.348   0.692   2.502  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.417  -1.196   0.986  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.480  -0.930   0.105  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   23   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8
CONECT    8    9   17   28
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16
CONECT   16   17   17
CONECT   17   18
CONECT   18   33
CONECT   19   20   21   34
CONECT   20   35
CONECT   21   22   23   36
CONECT   22   37
CONECT   23   24   38
CONECT   24   39
END

HMDB0240438
     RDKit          3D
2-Hydroxy-1,4-benzoxazin-3-one glucuronide
 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2907   -2.2771   -2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -1.2493   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.9210   -2.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.4149   -0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7429   -0.8760   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.1456   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3079   -0.3530    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.2437   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.8909    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    0.6437    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.3874    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    1.1058    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    0.0972    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.6217   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.3581   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.0537   -1.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.8099   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.5857   -2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    0.7486    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.0859    2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.8867    1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4043    1.0309    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -0.2885    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.0678    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423   -0.3242   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.6448   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.9045   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.9944   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    2.1699    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    1.6437    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -0.1459    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -1.4071   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.2786   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.7893    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.7609    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.8141    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.6925    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -1.1962    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.9301    0.1048 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  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  8  1  0
 15 10  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  6
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₄H₁₅NO₉

Average Molecular Weight

341.272

Monoisotopic Molecular Weight

341.074681067

IUPAC Name

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

Traditional Name

(2R,4R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-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=C1O

InChI Identifier

InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1

InChI Key

PXAGSWBDUVOULJ-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
Benzoxazine
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic carboximidic acid
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic 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: HMDB0240438)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240438)

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	-0.26	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.06 m³·mol⁻¹	ChemAxon
Polarizability	30.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	174.668	30932474
DeepCCS	[M-H]-	172.773	30932474
DeepCCS	[M-2H]-	206.235	30932474
DeepCCS	[M+Na]+	180.446	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-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=C1O	4101.9	Standard polar	33892256
2-Hydroxy-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=C1O	2995.9	Standard non polar	33892256
2-Hydroxy-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=C1O	2994.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O)[C@H](O)C1O	2860.2	Semi standard non polar	33892256
2-Hydroxy-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=C2O)O[C@H]1C(=O)O	2902.3	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C1O	2882.3	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O	2904.9	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O	2890.7	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O)[C@H](O)C1O	2820.1	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O[Si](C)(C)C	2856.0	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O[Si](C)(C)C)[C@H](O)C1O	2803.4	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O)[C@H](O[Si](C)(C)C)C1O	2790.2	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O)[C@H](O)C1O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@H]1C(=O)O	2839.9	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O	2849.0	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C1O	2846.8	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C	2850.1	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C1O	2841.4	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O	2777.5	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2801.7	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O	2761.5	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C	2784.4	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	2753.8	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	2777.8	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2758.2	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2815.8	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	2800.3	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	2729.9	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	2756.3	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2747.5	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2736.0	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2774.0	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2736.5	Semi standard non polar	33892256
2-Hydroxy-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=C2O)C(O)[C@H](O)C1O	3129.7	Semi standard non polar	33892256
2-Hydroxy-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=C2O)O[C@H]1C(=O)O	3147.4	Semi standard non polar	33892256
2-Hydroxy-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=C2O)O[C@@H](C(=O)O)C1O	3130.5	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O	3152.6	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O	3129.2	Semi standard non polar	33892256
2-Hydroxy-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=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O	3279.9	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3310.8	Semi standard non polar	33892256
2-Hydroxy-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=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3304.1	Semi standard non polar	33892256
2-Hydroxy-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=C2O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3282.4	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3315.7	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #5	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=C2O)O[C@H]1C(=O)O	3312.5	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O	3339.2	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3306.1	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3314.7	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3286.8	Semi standard non polar	33892256
2-Hydroxy-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=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3436.3	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3444.4	Semi standard non polar	33892256
2-Hydroxy-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=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3425.9	Semi standard non polar	33892256
2-Hydroxy-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=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3447.2	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3439.2	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3478.9	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3443.0	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N=C2O)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	3468.9	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3448.7	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3464.7	Semi standard non polar	33892256
2-Hydroxy-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=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3547.6	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3571.3	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3552.5	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N=C2O)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	3561.8	Semi standard non polar	33892256
2-Hydroxy-1,4-benzoxazin-3-one glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1O[C@H]1O[C@@H](C(=O)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	3592.8	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-Hydroxy-1,4-benzoxazin-3-one glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide GC-MS ("2-Hydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,#10" TMS) - 70eV, Positive	Not Available	2021-10-14	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-Hydroxy-1,4-benzoxazin-3-one glucuronide 10V, Positive-QTOF	splash10-014i-0914000000-51a61a34c87c0dc2f27a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide 20V, Positive-QTOF	splash10-014i-0900000000-dd525cbe677fc09249af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide 40V, Positive-QTOF	splash10-066r-2900000000-06c34b6f8fe3bb94dee6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide 10V, Negative-QTOF	splash10-0006-0509000000-edd69b9fcdc5832a2fd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide 20V, Negative-QTOF	splash10-03dj-1901000000-c7722e3a84dd8d675b59	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one glucuronide 40V, Negative-QTOF	splash10-0bu0-3900000000-4f72885bef68ed13c8be	2021-09-24	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

FDB093594

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

156960859

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-Hydroxy-1,4-benzoxazin-3-one glucuronide (HMDB0240438)

MOL for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

3D MOL for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

3D SDF for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

3D-SDF for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

PDB for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

3D PDB for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

SMILES for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

INCHI for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

Structure for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

3D Structure for HMDB0240438 (2-Hydroxy-1,4-benzoxazin-3-one glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra