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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:05:36 UTC

Update Date

2021-09-23 23:05:40 UTC

HMDB ID

HMDB0303072

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside

Description

5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside can be found in corn, which makes 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212532D          

 26 28  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  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
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  2  0  0  0  0
  5 24  1  0  0  0  0
 13 25  1  6  0  0  0
 19 26  1  0  0  0  0
 12 11  1  1  0  0  0
M  END

HMDB0303072
     RDKit          3D
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.7064   -0.0944   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.6573   -1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.5041   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.2013    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    0.3471    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.2475    2.9526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.2301    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.9403    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -1.0771   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.5430    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.1454    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.0689    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -0.2880    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0624   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.1310   -1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1818    0.1790   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.7302   -3.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.9732   -0.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2590    1.1166   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    0.5882    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9091    1.4191    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.6764    1.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    0.3767    2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.7298    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.9474    3.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -0.1012    2.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.0022   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4975   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.4570   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.6423    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.6314   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.0378    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.3200    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -1.0724   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.1770   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.1876   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.6444   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    1.8860   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    1.6796   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.4765    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.4117    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    1.6970    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.1536    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.4256    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
  9  3  1  0
 22 13  1  0
 26  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  6
 15 34  1  6
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
 26 44  1  0
M  END


  Mrv0541 02241212532D          

 26 28  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  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
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  2  0  0  0  0
  5 24  1  0  0  0  0
 13 25  1  6  0  0  0
 19 26  1  0  0  0  0
 12 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303072

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1

> <INCHI_KEY>
KBVVPFFIPFKXPL-BOBQXRSHSA-N

> <FORMULA>
C15H18ClNO9

> <MOLECULAR_WEIGHT>
391.758

> <EXACT_MASS>
391.067008886

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60546508873225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.8585879816666664

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.213067234697684

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.36943803938914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849224104405

> <JCHEM_POLAR_SURFACE_AREA>
146.94000000000003

> <JCHEM_REFRACTIVITY>
85.70479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303072
     RDKit          3D
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.7064   -0.0944   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.6573   -1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.5041   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.2013    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    0.3471    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.2475    2.9526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.2301    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.9403    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -1.0771   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.5430    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.1454    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.0689    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -0.2880    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0624   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.1310   -1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1818    0.1790   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.7302   -3.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.9732   -0.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2590    1.1166   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    0.5882    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9091    1.4191    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.6764    1.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    0.3767    2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.7298    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.9474    3.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -0.1012    2.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.0022   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4975   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.4570   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.6423    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.6314   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.0378    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.3200    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -1.0724   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.1770   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.1876   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.6444   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    1.8860   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    1.6796   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.4765    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.4117    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    1.6970    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.1536    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.4256    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
  9  3  1  0
 22 13  1  0
 26  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  6
 15 34  1  6
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   13   20   11                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   26                                                       
CONECT   20   18   12                                                       
CONECT   21   10   22                                                       
CONECT   22   21    6   23                                                  
CONECT   23   22    3                                                       
CONECT   24    5                                                            
CONECT   25   13                                                            
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0303072
HETATM    1  C1  UNL     1       6.706  -0.094  -1.754  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.409  -0.657  -1.714  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.587  -0.504  -0.629  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.967   0.201   0.484  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.131   0.347   1.568  1.00  0.00           C  
HETATM    6 CL1  UNL     1       4.655   1.248   2.953  1.00  0.00          CL  
HETATM    7  C5  UNL     1       2.878  -0.230   1.536  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.482  -0.940   0.429  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.333  -1.077  -0.650  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.236  -1.543   0.338  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.162  -1.145   1.207  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.470  -0.069   0.638  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.808  -0.288   0.318  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.926  -0.062  -1.045  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.204  -0.131  -1.530  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.182   0.179  -2.999  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.386  -0.730  -3.686  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.006   0.973  -0.840  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.259   1.117  -1.411  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.066   0.588   0.620  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.909   1.419   1.349  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.629   0.676   1.137  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.552   0.377   2.471  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.716  -0.730   2.520  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.029  -0.947   3.543  1.00  0.00           O  
HETATM   26  N1  UNL     1       1.986  -0.101   2.639  1.00  0.00           N  
HETATM   27  H1  UNL     1       6.646   1.002  -1.790  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.262  -0.497  -2.638  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.252  -0.457  -0.842  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.966   0.642   0.470  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.031  -1.631  -1.521  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.447  -2.038   1.347  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.096  -1.320   0.604  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.723  -1.072  -1.305  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.694   1.177  -3.129  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.230   0.188  -3.356  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.447  -1.644  -3.353  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.383   1.886  -0.915  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.134   1.680  -2.228  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.354  -0.477   0.686  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.782   1.412   0.882  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.280   1.697   0.881  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.730   1.154   3.032  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.263   0.426   3.477  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    7    8   26
CONECT    8    9    9   10
CONECT    9   31
CONECT   10   11
CONECT   11   12   24   32
CONECT   12   13
CONECT   13   14   22   33
CONECT   14   15
CONECT   15   16   18   34
CONECT   16   17   35   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
CONECT   24   25   25   26
CONECT   26   44
END

HMDB0303072
     RDKit          3D
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.7064   -0.0944   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.6573   -1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.5041   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.2013    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    0.3471    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.2475    2.9526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.2301    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.9403    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -1.0771   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.5430    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.1454    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.0689    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -0.2880    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0624   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.1310   -1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1818    0.1790   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.7302   -3.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.9732   -0.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2590    1.1166   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    0.5882    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9091    1.4191    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.6764    1.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    0.3767    2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.7298    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.9474    3.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -0.1012    2.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.0022   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4975   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.4570   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.6423    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.6314   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.0378    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.3200    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -1.0724   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.1770   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.1876   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.6444   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    1.8860   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    1.6796   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.4765    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.4117    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    1.6970    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.1536    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.4256    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
  9  3  1  0
 22 13  1  0
 26  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  6
 15 34  1  6
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one b-D-glucopyranoside	Generator
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one β-D-glucopyranoside	Generator

Chemical Formula

C₁₅H₁₈ClNO₉

Average Molecular Weight

391.758

Monoisotopic Molecular Weight

391.067008886

IUPAC Name

5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(Cl)=C1

InChI Identifier

InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1

InChI Key

KBVVPFFIPFKXPL-BOBQXRSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Benzoxazinone
O-glycosyl compound
Benzomorpholine
Benzoxazine
Anisole
Alkyl aryl ether
Benzenoid
Aryl chloride
Aryl halide
Monosaccharide
Oxane
Oxazinane
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Ether
Carboxylic acid derivative
Azacycle
Organic oxide
Carbonyl group
Organic nitrogen compound
Alcohol
Organopnictogen compound
Primary alcohol
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303072)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

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	-0.36	ALOGPS
logP	-0.86	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	146.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.7 m³·mol⁻¹	ChemAxon
Polarizability	35.61 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
AllCCS	[M+H]+	186.493	32859911
AllCCS	[M+H-H2O]+	183.807	32859911
AllCCS	[M+Na]+	189.676	32859911
AllCCS	[M+NH4]+	188.968	32859911
AllCCS	[M-H]-	182.681	32859911
AllCCS	[M+Na-2H]-	182.756	32859911
AllCCS	[M+HCOO]-	182.974	32859911
DeepCCS	[M+H]+	188.323	30932474
DeepCCS	[M-H]-	185.928	30932474
DeepCCS	[M-2H]-	218.812	30932474
DeepCCS	[M+Na]+	194.236	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6262 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1378.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	224.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.5 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	373.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	329.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	680.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	263.4 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	1038.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	423.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.4 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	142.5 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside,5TMS,isomer #1	COC1=CC(Cl)=C2C(=C1)OC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	2973.0	Semi standard non polar	33892256
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside,5TMS,isomer #1	COC1=CC(Cl)=C2C(=C1)OC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3245.9	Standard non polar	33892256
5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside,5TMS,isomer #1	COC1=CC(Cl)=C2C(=C1)OC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3468.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Positive-QTOF	splash10-001i-0495000000-ea07fbdda018c25c40a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Positive-QTOF	splash10-001i-1492000000-7630a79066b0aef7fb41	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Positive-QTOF	splash10-01pk-5980000000-1fd7263ab33d3c4fac41	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0037-1966000000-9b9e7158625db0e5c1ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Negative-QTOF	splash10-020r-3973000000-b7a543e93c93d1501b0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0006-9500000000-2acc3baaf9c092db3857	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Positive-QTOF	splash10-001i-0091000000-bc89afb283b6bc5e7d68	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Positive-QTOF	splash10-001i-0090000000-f370ce3be1bd39e3523e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Positive-QTOF	splash10-01z9-1490000000-f72f6e7cede92220093a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0006-0149000000-6a8102fe28d14410c202	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Negative-QTOF	splash10-06rt-5972000000-f3ce4fa86e64f6502a0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Negative-QTOF	splash10-001i-9130000000-1e56de492cf3f9c7ee73	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB007629

KNApSAcK ID

Not Available

Chemspider ID

59696438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside (HMDB0303072)

MOL for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

3D MOL for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

3D SDF for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

3D-SDF for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

PDB for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

3D PDB for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

SMILES for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

INCHI for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

Structure for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

3D Structure for HMDB0303072 (5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra