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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:48:05 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037550

Secondary Accession Numbers

HMDB37550

Metabolite Identification

Common Name

2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

Description

2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 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. 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make 2,4-dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside.

Structure

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

  Mrv0541 05061309512D          

 28 30  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -0.7145   -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
    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
    4.2868    0.0000    0.0000 C   0  0  0  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
    5.0013   -1.2375    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
    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 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
    3.5724   -1.2375    0.0000 C   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    0.0000    0.0000 N   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
    5.7158    0.0000    0.0000 O   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
    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
    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
    0.0000   -2.4750    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
    1.4289   -1.6500    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
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
M  END

HMDB0037550
     RDKit          3D
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.8970   -2.4331    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.9393    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -0.9196    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.3926   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.6168   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.0994   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.5966    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.4189    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.9852    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.4607    3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.0873    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6385    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.6962   -0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.7208    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.0500   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -0.0021   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.4596   -3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.6137   -3.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.0132   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -0.7220   -1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -1.1523    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -0.5322    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.5460    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -0.3853    2.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    2.6004   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    3.7789   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    2.1463   -1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.6950   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.6501   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -2.9735   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -3.1118    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.7484   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.0467   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.2780    4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.1441    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.3937    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    2.2286    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    1.5510    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.5139   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    1.0134   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.0713   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.5796   -4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.9968   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -1.1250   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -2.2306    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -0.4634    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3055    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.5512    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.5955   -2.2923 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 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
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 23 14  1  0
 27  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
M  END

  Mrv0541 05061309512D          

 28 30  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -0.7145   -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
    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
    4.2868    0.0000    0.0000 C   0  0  0  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
    5.0013   -1.2375    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
    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 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
    3.5724   -1.2375    0.0000 C   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    0.0000    0.0000 N   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
    5.7158    0.0000    0.0000 O   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
    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
    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
    0.0000   -2.4750    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
    1.4289   -1.6500    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
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037550

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3

> <INCHI_KEY>
CFUFRWCJGZYVHK-UHFFFAOYSA-N

> <FORMULA>
C16H21NO11

> <MOLECULAR_WEIGHT>
403.338

> <EXACT_MASS>
403.111460519

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.491540234603754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.983095648

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207161744353236

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.738384769746861

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084922435354

> <JCHEM_POLAR_SURFACE_AREA>
167.60999999999999

> <JCHEM_REFRACTIVITY>
87.34700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037550
     RDKit          3D
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.8970   -2.4331    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.9393    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -0.9196    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.3926   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.6168   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.0994   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.5966    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.4189    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.9852    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.4607    3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.0873    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6385    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.6962   -0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.7208    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.0500   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -0.0021   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.4596   -3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.6137   -3.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.0132   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -0.7220   -1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -1.1523    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -0.5322    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.5460    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -0.3853    2.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    2.6004   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    3.7789   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    2.1463   -1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.6950   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.6501   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -2.9735   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -3.1118    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.7484   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.0467   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.2780    4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.1441    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.3937    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    2.2286    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    1.5510    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.5139   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    1.0134   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.0713   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.5796   -4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.9968   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -1.1250   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -2.2306    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -0.4634    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3055    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.5512    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.5955   -2.2923 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 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
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 23 14  1  0
 27  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    8   18                                                       
CONECT    6    3   12   17                                                  
CONECT    7    4   13   24                                                  
CONECT    8    5    9   26                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   15   21                                                  
CONECT   12    6   13   27                                                  
CONECT   13    7   12   25                                                  
CONECT   14   16   17   22                                                  
CONECT   15   11   26   28                                                  
CONECT   16   14   27   28                                                  
CONECT   17    6   14   23                                                  
CONECT   18    5                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   14                                                            
CONECT   23   17                                                            
CONECT   24    1    7                                                       
CONECT   25    2   13                                                       
CONECT   26    8   15                                                       
CONECT   27   12   16                                                       
CONECT   28   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0037550
HETATM    1  C1  UNL     1       5.897  -2.433   0.235  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.776  -1.939   0.912  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.997  -0.920   0.387  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.348  -0.393  -0.828  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.594   0.617  -1.369  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.497   1.099  -0.706  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.102   0.597   0.528  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.889  -0.419   1.037  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.574  -0.985   2.264  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.107  -0.461   3.465  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.990   1.087   1.198  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.045   1.638   0.410  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.820   0.696  -0.211  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.157   0.721   0.141  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.891   1.050  -0.967  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.206  -0.002  -1.798  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.762   0.460  -3.130  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.075  -0.614  -3.956  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.075  -1.013  -1.132  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.427  -0.722  -1.326  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.823  -1.152   0.320  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.865  -0.532   1.048  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.538  -0.546   0.819  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.577  -0.385   2.211  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.584   2.600  -0.523  1.00  0.00           C  
HETATM   26  O10 UNL     1       0.188   3.779  -0.698  1.00  0.00           O  
HETATM   27  N1  UNL     1       1.710   2.146  -1.263  1.00  0.00           N  
HETATM   28  O11 UNL     1       2.034   2.695  -2.475  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.618  -1.650  -0.066  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.617  -2.974  -0.709  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.464  -3.112   0.921  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.218  -0.748  -1.393  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.857   1.047  -2.331  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.009  -1.278   4.232  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.161  -0.144   3.352  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.437   0.394   3.761  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.702   2.229   1.082  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.273   1.551   0.885  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.233  -0.514  -2.035  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.718   1.013  -2.963  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.018   1.071  -3.677  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.011  -0.580  -4.297  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.910  -1.997  -1.662  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.007  -1.125  -0.647  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.895  -2.231   0.583  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.543  -0.463   1.981  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.748  -1.306   0.634  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.755   0.551   2.468  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.404   3.595  -2.292  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   27
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   34   35   36
CONECT   11   12
CONECT   12   13   25   37
CONECT   13   14
CONECT   14   15   23   38
CONECT   15   16
CONECT   16   17   19   39
CONECT   17   18   40   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   47
CONECT   24   48
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   49
END

HMDB0037550
     RDKit          3D
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.8970   -2.4331    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.9393    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -0.9196    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.3926   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.6168   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.0994   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.5966    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.4189    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.9852    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.4607    3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.0873    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6385    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.6962   -0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    0.7208    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.0500   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -0.0021   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.4596   -3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.6137   -3.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.0132   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -0.7220   -1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -1.1523    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -0.5322    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.5460    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -0.3853    2.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    2.6004   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    3.7789   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    2.1463   -1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.6950   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.6501   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -2.9735   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -3.1118    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.7484   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.0467   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.2780    4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.1441    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.3937    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    2.2286    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    1.5510    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.5139   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    1.0134   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.0713   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.5796   -4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.9968   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -1.1250   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -2.2306    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -0.4634    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3055    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.5512    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.5955   -2.2923 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 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
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 23 14  1  0
 27  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₁NO₁₁

Average Molecular Weight

403.338

Monoisotopic Molecular Weight

403.111460519

IUPAC Name

4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-1,4-benzoxazin-3-one

CAS Registry Number

40246-08-0

SMILES

COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2

InChI Identifier

InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3

InChI Key

CFUFRWCJGZYVHK-UHFFFAOYSA-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
Monosaccharide
Oxane
Oxazinane
Benzenoid
Secondary alcohol
Hydroxamic acid
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Acetal
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037550)
Cytoplasm (HMDB: HMDB0037550)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037550)

Source

Exogenous

Exogenous (HMDB: HMDB0037550)

Food

Food (HMDB: HMDB0037550)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Poaceae (HMDB: HMDB0037550)

Process

Not Available

Role

Industrial application

Manufacturing industry

Laboratory chemical

Laboratory chemical (HMDB: HMDB0037550)

Biological role

Nutrient (HMDB: HMDB0037550)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	1244 °C	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
Water Solubility	11.5 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.35 m³·mol⁻¹	ChemAxon
Polarizability	37.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	192.136	31661259
DarkChem	[M-H]-	182.736	31661259
DeepCCS	[M+H]+	188.655	30932474
DeepCCS	[M-H]-	186.297	30932474
DeepCCS	[M-2H]-	220.384	30932474
DeepCCS	[M+Na]+	195.612	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside	COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2	4698.6	Standard polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside	COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2	3117.0	Standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside	COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2	3453.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)N2O	3317.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2O	3285.7	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2O	3296.9	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2O	3296.1	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2O	3206.0	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2O	3219.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2O	3209.5	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2O	3196.9	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2O	3191.3	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #6	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2O	3208.3	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2O	3145.8	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2O	3160.7	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2O	3137.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2O	3155.8	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2O	3101.4	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)N2O	3555.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2O	3576.7	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2O	3590.3	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3574.5	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2O	3711.6	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2O	3721.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3705.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2O	3737.2	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3738.5	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #6	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3750.0	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2O	3870.8	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3880.3	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3858.8	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	3843.6	Semi standard non polar	33892256
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TBDMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2O	4009.9	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-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-8429000000-c55447e44553336cd1e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1221109000-6b414871a1d8f6c9f0b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 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-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Positive-QTOF	splash10-0006-0492300000-d4fa005ef5f536db7371	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Positive-QTOF	splash10-0006-1391000000-b082dff880641f57f3d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Positive-QTOF	splash10-004u-5690000000-8d1545d6ac1e4c2cdbf8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Negative-QTOF	splash10-0udl-1291500000-3211f0a4528d2a9e8559	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Negative-QTOF	splash10-00dl-3493000000-562fde70352bfd61de3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Negative-QTOF	splash10-0a4i-9700000000-481eab83fdd33ac3e002	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Positive-QTOF	splash10-0udl-0051900000-324b734ff9fac8b102c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Positive-QTOF	splash10-00dl-0290000000-81018e4d488dee78fcba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Positive-QTOF	splash10-001i-2592000000-37effdf7c5c5a2281cb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Negative-QTOF	splash10-0uk9-0090700000-db9fd41be2618526524b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Negative-QTOF	splash10-00di-0190100000-b02da9b18149681aabfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Negative-QTOF	splash10-0ac3-3691000000-856d34882bfc154b6afe	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016632

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

77195081

PDB ID

Not Available

ChEBI ID

169624

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside (HMDB0037550)

MOL for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D MOL for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D SDF for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D-SDF for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

PDB for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D PDB for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

SMILES for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

INCHI for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

Structure for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D Structure for HMDB0037550 (2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra