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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:31 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037265

Secondary Accession Numbers

HMDB37265

Metabolite Identification

Common Name

HDMBOA-Glc

Description

HDMBOA-Glc 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. HDMBOA-Glc has been detected, but not quantified in, several different foods, such as red tea, common wheats (Triticum aestivum), teas (Camellia sinensis), herbal tea, and arabica coffees (Coffea arabica). This could make hdmboa-GLC a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on HDMBOA-Glc.

Structure

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

  Mrv0541 05061309402D          

 27 29  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
    2.1434    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
    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
    4.2868    0.8250    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
    0.7145   -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
    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23  7  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0037265
     RDKit          3D
HDMBOA-Glc
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.6470    2.6176   -3.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.8722   -2.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.0523   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.3621   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.4469   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.5825   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    0.0968   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    0.9077   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0401   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.5371   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.1562   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.6079   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.5799    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -1.1664    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.1428    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    0.2482    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.6641   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.0831    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.1956   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.5705   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.0516   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.2144   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5350    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -2.5005    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.4186    0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -2.0754    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -1.6774    3.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    3.4682   -4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    1.9861   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    3.0076   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.4877   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -0.9728    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.4412   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.3007    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.2542    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0461    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    0.7846    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.5389    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.0627    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.5358   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    0.0677    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.0178   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    2.1221   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -0.7065   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.5104   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -2.4131    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -0.6792    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.6567    3.0879 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
  7  9  1  0
  9 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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 21 12  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END

  Mrv0541 05061309402D          

 27 29  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
    2.1434    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
    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
    4.2868    0.8250    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
    0.7145   -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
    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23  7  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037265

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3

> <INCHI_KEY>
UOASSFRPBORTCT-UHFFFAOYSA-N

> <FORMULA>
C16H21NO10

> <MOLECULAR_WEIGHT>
387.3386

> <EXACT_MASS>
387.116545897

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.823041521702166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.4474636596666661

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19847688410422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206385274237201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084922435305

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
85.3661

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037265
     RDKit          3D
HDMBOA-Glc
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.6470    2.6176   -3.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.8722   -2.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.0523   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.3621   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.4469   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.5825   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    0.0968   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    0.9077   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0401   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.5371   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.1562   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.6079   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.5799    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -1.1664    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.1428    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    0.2482    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.6641   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.0831    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.1956   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.5705   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.0516   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.2144   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5350    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -2.5005    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.4186    0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -2.0754    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -1.6774    3.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    3.4682   -4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    1.9861   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    3.0076   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.4877   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -0.9728    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.4412   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.3007    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.2542    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0461    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    0.7846    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.5389    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.0627    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.5358   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    0.0677    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.0178   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    2.1221   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -0.7065   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.5104   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -2.4131    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -0.6792    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.6567    3.0879 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
  7  9  1  0
  9 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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 21 12  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -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  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -3.080   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       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   18                                                       
CONECT    7    3    5   23                                                  
CONECT    8    4    9   17                                                  
CONECT    9    5    8   25                                                  
CONECT   10    6   11   26                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   15   21                                                  
CONECT   14   16   17   22                                                  
CONECT   15   13   26   27                                                  
CONECT   16   14   25   27                                                  
CONECT   17    8   14   24                                                  
CONECT   18    6                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    1    7                                                       
CONECT   24    2   17                                                       
CONECT   25    9   16                                                       
CONECT   26   10   15                                                       
CONECT   27   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0037265
HETATM    1  C1  UNL     1       4.647   2.618  -3.882  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.269   1.872  -2.882  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.632   1.052  -1.964  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.371   0.362  -1.015  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.717  -0.447  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.327  -0.583  -0.137  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.573   0.097  -1.074  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.263   0.908  -1.974  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.204  -0.040  -1.094  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.408  -0.537  -0.040  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.698  -1.156  -0.576  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.918  -0.608  -0.176  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.621  -1.580   0.485  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.801  -1.166   1.046  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.619  -0.143   2.154  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.823   0.248   2.701  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.754  -0.664  -0.015  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.783   0.083   0.582  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.109   0.196  -1.042  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.363   1.570  -0.791  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.676  -0.052  -1.328  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.100   1.214  -1.599  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.244  -1.535   0.725  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.713  -2.501   1.329  1.00  0.00           O  
HETATM   25  N1  UNL     1       2.655  -1.419   0.787  1.00  0.00           N  
HETATM   26  O10 UNL     1       3.391  -2.075   1.706  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.077  -1.677   3.000  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.326   3.468  -4.130  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.514   1.986  -4.777  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.679   3.008  -3.498  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.442   0.488  -1.023  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.294  -0.973   0.610  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.663   1.441  -2.710  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.199   0.301   0.635  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.638   0.254   0.497  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.289  -2.046   1.517  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.116   0.785   1.792  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.985  -0.539   2.971  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.734   1.063   3.249  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.261  -1.536  -0.483  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.620   0.068   0.018  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.685   0.018  -2.003  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.168   2.122  -1.581  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.594  -0.706  -2.223  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.292   1.510  -2.513  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.534  -2.413   3.704  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.526  -0.679   3.202  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.977  -1.657   3.088  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    8   33
CONECT    9   10
CONECT   10   11   23   34
CONECT   11   12
CONECT   12   13   21   35
CONECT   13   14
CONECT   14   15   17   36
CONECT   15   16   37   38
CONECT   16   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43
CONECT   21   22   44
CONECT   22   45
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27
CONECT   27   46   47   48
END

HMDB0037265
     RDKit          3D
HDMBOA-Glc
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.6470    2.6176   -3.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.8722   -2.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.0523   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.3621   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.4469   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.5825   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    0.0968   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    0.9077   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0401   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.5371   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.1562   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.6079   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.5799    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -1.1664    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.1428    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    0.2482    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.6641   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.0831    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.1956   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.5705   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.0516   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.2144   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5350    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -2.5005    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.4186    0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -2.0754    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -1.6774    3.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    3.4682   -4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    1.9861   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    3.0076   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.4877   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -0.9728    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.4412   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.3007    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.2542    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0461    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    0.7846    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.5389    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.0627    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.5358   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    0.0677    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.0178   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    2.1221   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -0.7065   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.5104   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -2.4131    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -0.6792    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.6567    3.0879 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
  7  9  1  0
  9 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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 21 12  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one glucoside	MeSH, HMDB
HDMBOA-GLC	MeSH

Chemical Formula

C₁₆H₂₁NO₁₀

Average Molecular Weight

387.3386

Monoisotopic Molecular Weight

387.116545897

IUPAC Name

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

Traditional Name

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

CAS Registry Number

113565-33-6

SMILES

CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2

InChI Identifier

InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an indole derivative (CPD-6561 )
a glucoside (CPD-6561 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037265)
Cytoplasm (HMDB: HMDB0037265)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037265)

Source

Exogenous

Exogenous (HMDB: HMDB0037265)

Food

Food (HMDB: HMDB0037265)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Common wheat (FooDB: FOOD00187)

Cereals and cereal products (FooDB: FOOD00858)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0037265)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 - 145 °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	18.2 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-1.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.37 m³·mol⁻¹	ChemAxon
Polarizability	36.82 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
DarkChem	[M+H]+	188.916	31661259
DarkChem	[M-H]-	185.562	31661259
DeepCCS	[M+H]+	179.264	30932474
DeepCCS	[M-H]-	176.906	30932474
DeepCCS	[M-2H]-	210.696	30932474
DeepCCS	[M+Na]+	185.98	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
HDMBOA-Glc	CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2	4448.2	Standard polar	33892256
HDMBOA-Glc	CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2	3100.9	Standard non polar	33892256
HDMBOA-Glc	CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2	3306.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
HDMBOA-Glc,1TMS,isomer #1	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)N2OC	3132.2	Semi standard non polar	33892256
HDMBOA-Glc,1TMS,isomer #2	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2OC	3114.4	Semi standard non polar	33892256
HDMBOA-Glc,1TMS,isomer #3	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2OC	3123.4	Semi standard non polar	33892256
HDMBOA-Glc,1TMS,isomer #4	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2OC	3124.3	Semi standard non polar	33892256
HDMBOA-Glc,2TMS,isomer #1	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2OC	3045.7	Semi standard non polar	33892256
HDMBOA-Glc,2TMS,isomer #2	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2OC	3057.0	Semi standard non polar	33892256
HDMBOA-Glc,2TMS,isomer #3	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2OC	3039.6	Semi standard non polar	33892256
HDMBOA-Glc,2TMS,isomer #4	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2OC	3062.2	Semi standard non polar	33892256
HDMBOA-Glc,2TMS,isomer #5	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2OC	3058.2	Semi standard non polar	33892256
HDMBOA-Glc,2TMS,isomer #6	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2OC	3060.5	Semi standard non polar	33892256
HDMBOA-Glc,3TMS,isomer #1	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2OC	3003.5	Semi standard non polar	33892256
HDMBOA-Glc,3TMS,isomer #2	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2OC	3009.4	Semi standard non polar	33892256
HDMBOA-Glc,3TMS,isomer #3	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2OC	2983.0	Semi standard non polar	33892256
HDMBOA-Glc,3TMS,isomer #4	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2OC	3000.3	Semi standard non polar	33892256
HDMBOA-Glc,4TMS,isomer #1	COC1=CC=C2C(=C1)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)N2OC	2939.9	Semi standard non polar	33892256
HDMBOA-Glc,1TBDMS,isomer #1	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)N2OC	3342.3	Semi standard non polar	33892256
HDMBOA-Glc,1TBDMS,isomer #2	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2OC	3370.2	Semi standard non polar	33892256
HDMBOA-Glc,1TBDMS,isomer #3	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2OC	3377.8	Semi standard non polar	33892256
HDMBOA-Glc,1TBDMS,isomer #4	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2OC	3375.2	Semi standard non polar	33892256
HDMBOA-Glc,2TBDMS,isomer #1	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2OC	3514.0	Semi standard non polar	33892256
HDMBOA-Glc,2TBDMS,isomer #2	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2OC	3528.3	Semi standard non polar	33892256
HDMBOA-Glc,2TBDMS,isomer #3	COC1=CC=C2C(=C1)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2OC	3508.5	Semi standard non polar	33892256
HDMBOA-Glc,2TBDMS,isomer #4	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2OC	3527.7	Semi standard non polar	33892256
HDMBOA-Glc,2TBDMS,isomer #5	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2OC	3532.3	Semi standard non polar	33892256
HDMBOA-Glc,2TBDMS,isomer #6	COC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2OC	3530.6	Semi standard non polar	33892256
HDMBOA-Glc,3TBDMS,isomer #1	COC1=CC=C2C(=C1)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)N2OC	3694.9	Semi standard non polar	33892256
HDMBOA-Glc,3TBDMS,isomer #2	COC1=CC=C2C(=C1)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)N2OC	3696.3	Semi standard non polar	33892256
HDMBOA-Glc,3TBDMS,isomer #3	COC1=CC=C2C(=C1)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)N2OC	3680.9	Semi standard non polar	33892256
HDMBOA-Glc,3TBDMS,isomer #4	COC1=CC=C2C(=C1)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)N2OC	3663.5	Semi standard non polar	33892256
HDMBOA-Glc,4TBDMS,isomer #1	COC1=CC=C2C(=C1)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)N2OC	3820.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - HDMBOA-Glc GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9538000000-efbec1830de7c883deec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - HDMBOA-Glc GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1310129000-ded4ab44956517c0b004	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - HDMBOA-Glc 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - HDMBOA-Glc 6V, Positive-QTOF	splash10-014i-0920000000-47e31b3edcd7bf19106f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - HDMBOA-Glc 6V, Positive-QTOF	splash10-014i-0920000000-f4719209fcbadbada47f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 10V, Positive-QTOF	splash10-004i-1495000000-1d994fc057cb9c748aa1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 20V, Positive-QTOF	splash10-01td-1973000000-8bd2f662924ab50b2a3e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 40V, Positive-QTOF	splash10-01ow-9750000000-d0a79fefec162bed7c46	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 10V, Negative-QTOF	splash10-0079-1489000000-d301e22a7196af0198c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 20V, Negative-QTOF	splash10-006x-2945000000-9103f903ce54e6e16f27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 40V, Negative-QTOF	splash10-0udl-6900000000-8d84d8be37bc92c1a854	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 10V, Negative-QTOF	splash10-000i-0219000000-8ee602bac2a8ed0a32dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 20V, Negative-QTOF	splash10-0a6u-1793000000-71f6aebe7238399d381c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 40V, Negative-QTOF	splash10-0006-2921000000-bce963d75836b47c95a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 10V, Positive-QTOF	splash10-000i-0039000000-b5e801dc6ab8bc25f8dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 20V, Positive-QTOF	splash10-002f-0950000000-f3d24d975aa2c543460f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HDMBOA-Glc 40V, Positive-QTOF	splash10-00b9-2890000000-2590c8bf017507c89e8f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB016282

KNApSAcK ID

C00056490

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

25201130

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

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

Showing metabocard for HDMBOA-Glc (HMDB0037265)

MOL for HMDB0037265 (HDMBOA-Glc)

3D MOL for HMDB0037265 (HDMBOA-Glc)

3D SDF for HMDB0037265 (HDMBOA-Glc)

3D-SDF for HMDB0037265 (HDMBOA-Glc)

PDB for HMDB0037265 (HDMBOA-Glc)

3D PDB for HMDB0037265 (HDMBOA-Glc)

SMILES for HMDB0037265 (HDMBOA-Glc)

INCHI for HMDB0037265 (HDMBOA-Glc)

Structure for HMDB0037265 (HDMBOA-Glc)

3D Structure for HMDB0037265 (HDMBOA-Glc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra