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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:29:37 UTC

Update Date

2022-03-07 02:53:50 UTC

HMDB ID

HMDB0033734

Secondary Accession Numbers

HMDB33734

Metabolite Identification

Common Name

DIBOA-Glc

Description

DIBOA-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. DIBOA-Glc has been detected, but not quantified in, several different foods, such as fats and oils, corns (Zea mays), cereals and cereal products, breakfast cereal, and ryes (Secale cereale). This could make diboa-GLC a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on DIBOA-Glc.

Structure

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

HMDB0033734
     RDKit          3D
DIBOA-Glc
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0291   -1.6436   -2.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.9887   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.2372   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.0162   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.3667   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.3961   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    1.0377    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.4809    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    2.8780    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.4078    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.6274    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.3480   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -1.6397   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -0.7977   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.3262   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    1.1778   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.8528    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    1.7887    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.3720    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.0594    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.8874    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.4797    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -1.4471   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -2.7391   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.6587   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.7554   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.6205    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9969   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.2245    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    3.2585    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -0.6093    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.3231    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -2.3280   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -2.1203   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.5637   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.6488   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.8020    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.0739    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -0.2749    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.9199    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -3.2311    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 14  5  1  0
 22 17  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
M  END


  Mrv0541 05061307192D          

 24 26  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033734

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2

> <INCHI_KEY>
OUSLYTBGQGKTME-UHFFFAOYSA-N

> <FORMULA>
C14H17NO9

> <MOLECULAR_WEIGHT>
343.2861

> <EXACT_MASS>
343.090331147

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.53879809654804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.6677531166666661

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207167633849146

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8974272915220425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849224353024

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
74.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033734
     RDKit          3D
DIBOA-Glc
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0291   -1.6436   -2.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.9887   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.2372   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.0162   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.3667   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.3961   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    1.0377    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.4809    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    2.8780    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.4078    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.6274    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.3480   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -1.6397   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -0.7977   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.3262   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    1.1778   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.8528    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    1.7887    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.3720    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.0594    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.8874    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.4797    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -1.4471   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -2.7391   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.6587   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.7554   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.6205    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9969   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.2245    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    3.2585    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -0.6093    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.3231    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -2.3280   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -2.1203   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.5637   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.6488   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.8020    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.0739    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -0.2749    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.9199    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -3.2311    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 14  5  1  0
 22 17  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   16                                                       
CONECT    6    3    7   15                                                  
CONECT    7    4    6   22                                                  
CONECT    8    5    9   23                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12   14   15   20                                                  
CONECT   13   11   23   24                                                  
CONECT   14   12   22   24                                                  
CONECT   15    6   12   21                                                  
CONECT   16    5                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   15                                                            
CONECT   22    7   14                                                       
CONECT   23    8   13                                                       
CONECT   24   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0033734
HETATM    1  O1  UNL     1       2.029  -1.644  -2.894  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.070  -0.989  -1.803  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.252   0.237  -1.601  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.149   0.016  -0.798  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.047   0.367  -1.399  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.612   1.396  -0.687  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.165   1.038   0.513  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.623   1.481   0.593  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.699   2.878   0.461  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.045  -0.408   0.860  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.821  -0.627   2.015  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.406  -1.348  -0.237  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.768  -1.640  -0.301  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.985  -0.798  -1.570  1.00  0.00           C  
HETATM   15  O7  UNL     1      -3.086  -0.326  -2.312  1.00  0.00           O  
HETATM   16  O8  UNL     1       2.086   1.178  -0.947  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.914   0.853   0.116  1.00  0.00           C  
HETATM   18  C10 UNL     1       3.313   1.789   1.047  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.135   1.372   2.068  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.549   0.059   2.157  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.148  -0.887   1.218  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.334  -0.480   0.206  1.00  0.00           C  
HETATM   23  N1  UNL     1       2.921  -1.447  -0.758  1.00  0.00           N  
HETATM   24  O9  UNL     1       3.315  -2.739  -0.690  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.963   0.659  -2.586  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.819   0.755  -2.420  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.639   1.620   1.317  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.247   0.997  -0.183  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.069   1.225   1.572  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.322   3.259   1.126  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.991  -0.609   1.167  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.384  -1.323   2.563  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.897  -2.328  -0.020  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.906  -2.120  -1.168  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.502  -1.564  -2.194  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.077   0.649  -2.414  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.956   2.802   0.926  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.468   2.074   2.815  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.189  -0.275   2.947  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.464  -1.920   1.275  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.852  -3.231   0.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   16   25
CONECT    4    5
CONECT    5    6   14   26
CONECT    6    7
CONECT    7    8   10   27
CONECT    8    9   28   29
CONECT    9   30
CONECT   10   11   12   31
CONECT   11   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   35
CONECT   15   36
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   37
CONECT   19   20   20   38
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23
CONECT   23   24
CONECT   24   41
END

HMDB0033734
     RDKit          3D
DIBOA-Glc
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0291   -1.6436   -2.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.9887   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.2372   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.0162   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.3667   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.3961   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    1.0377    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.4809    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    2.8780    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.4078    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.6274    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.3480   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -1.6397   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -0.7977   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.3262   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    1.1778   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.8528    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    1.7887    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.3720    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.0594    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.8874    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.4797    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -1.4471   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -2.7391   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.6587   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.7554   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.6205    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9969   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.2245    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    3.2585    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -0.6093    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.3231    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -2.3280   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -2.1203   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.5637   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.6488   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.8020    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.0739    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -0.2749    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.9199    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -3.2311    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 14  5  1  0
 22 17  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2,4-Dihydroxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose	HMDB
Diboa-glucoside	HMDB
GDIMBOA	HMDB
(2R)-2-O-beta-D-Glucopyranosyl-4-hydroxy-2H-1,4-benzoxazin-3(4H)-one	MeSH, HMDB
DIBOA-GLC	MeSH

Chemical Formula

C₁₄H₁₇NO₉

Average Molecular Weight

343.2861

Monoisotopic Molecular Weight

343.090331147

IUPAC Name

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

Traditional Name

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

CAS Registry Number

155835-54-4

SMILES

OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-13811 )

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0033734)
Cytoplasm (HMDB: HMDB0033734)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033734)

Source

Exogenous

Food

Food (HMDB: HMDB0033734)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)
Rye (FooDB: FOOD00169)
Common wheat (FooDB: FOOD00187)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Poaceae (HMDB: HMDB0033734)

Not Available

Nutrient (HMDB: HMDB0033734)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186.5 - 187 °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	34.6 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.42 m³·mol⁻¹	ChemAxon
Polarizability	31.54 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]+	178.465	31661259
DarkChem	[M-H]-	173.364	31661259
DeepCCS	[M+H]+	172.574	30932474
DeepCCS	[M-H]-	170.216	30932474
DeepCCS	[M-2H]-	203.857	30932474
DeepCCS	[M+Na]+	179.084	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.5	32859911
AllCCS	[M+NH4]+	181.4	32859911
AllCCS	[M+Na]+	182.2	32859911
AllCCS	[M-H]-	174.6	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DIBOA-Glc	OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O	4397.7	Standard polar	33892256
DIBOA-Glc	OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O	2864.8	Standard non polar	33892256
DIBOA-Glc	OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O	3066.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DIBOA-Glc,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O	3021.0	Semi standard non polar	33892256
DIBOA-Glc,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2OC3=CC=CC=C3N(O)C2=O)OC(CO)C(O)C1O	2997.4	Semi standard non polar	33892256
DIBOA-Glc,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C1O	2974.0	Semi standard non polar	33892256
DIBOA-Glc,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C1O	2988.3	Semi standard non polar	33892256
DIBOA-Glc,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)C(O)C1O	2947.3	Semi standard non polar	33892256
DIBOA-Glc,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O[Si](C)(C)C)C1O	2953.1	Semi standard non polar	33892256
DIBOA-Glc,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O[Si](C)(C)C	2949.4	Semi standard non polar	33892256
DIBOA-Glc,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)C1O	2946.7	Semi standard non polar	33892256
DIBOA-Glc,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2OC3=CC=CC=C3N(O)C2=O)OC(CO)C(O)C1O[Si](C)(C)C	2940.8	Semi standard non polar	33892256
DIBOA-Glc,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C1O[Si](C)(C)C	2940.6	Semi standard non polar	33892256
DIBOA-Glc,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2887.1	Semi standard non polar	33892256
DIBOA-Glc,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2912.8	Semi standard non polar	33892256
DIBOA-Glc,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2906.7	Semi standard non polar	33892256
DIBOA-Glc,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2878.4	Semi standard non polar	33892256
DIBOA-Glc,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2848.2	Semi standard non polar	33892256
DIBOA-Glc,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O	3245.1	Semi standard non polar	33892256
DIBOA-Glc,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2OC3=CC=CC=C3N(O)C2=O)OC(CO)C(O)C1O	3251.1	Semi standard non polar	33892256
DIBOA-Glc,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C1O	3244.5	Semi standard non polar	33892256
DIBOA-Glc,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C1O	3243.0	Semi standard non polar	33892256
DIBOA-Glc,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3425.9	Semi standard non polar	33892256
DIBOA-Glc,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3428.9	Semi standard non polar	33892256
DIBOA-Glc,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3427.5	Semi standard non polar	33892256
DIBOA-Glc,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3427.9	Semi standard non polar	33892256
DIBOA-Glc,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2OC3=CC=CC=C3N(O)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3435.7	Semi standard non polar	33892256
DIBOA-Glc,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3432.4	Semi standard non polar	33892256
DIBOA-Glc,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3555.4	Semi standard non polar	33892256
DIBOA-Glc,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3578.0	Semi standard non polar	33892256
DIBOA-Glc,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3572.3	Semi standard non polar	33892256
DIBOA-Glc,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3537.5	Semi standard non polar	33892256
DIBOA-Glc,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)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	3689.5	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 - DIBOA-Glc GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u0-6946000000-4db470e421d1976b04b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DIBOA-Glc GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2311239000-e92109ed91edab73c0e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DIBOA-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 - DIBOA-Glc 6V, Negative-QTOF	splash10-001i-0901000000-0f053783b1fa72f42aa4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 10V, Positive-QTOF	splash10-001i-0903000000-36cf1a8c33cdc2e98d21	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 20V, Positive-QTOF	splash10-01q9-2901000000-91283a704c6110ae6d10	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 40V, Positive-QTOF	splash10-005c-9400000000-d2500a036f2d1bf5d7c0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 10V, Negative-QTOF	splash10-0ue9-0902000000-156c78001c48aba76c98	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 20V, Negative-QTOF	splash10-03l0-2901000000-3d4b1fc1238d21ceb03f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 40V, Negative-QTOF	splash10-0a4i-9700000000-5d53d28c5ee389d7200b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 10V, Positive-QTOF	splash10-0006-0009000000-c5b5835f594d6408a00e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 20V, Positive-QTOF	splash10-03e9-0900000000-9826151f81acc7c75a0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 40V, Positive-QTOF	splash10-0ab9-3900000000-3cb0e5e4b0665aa0b2c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 10V, Negative-QTOF	splash10-0006-0329000000-82ec45290ee4cadd56ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 20V, Negative-QTOF	splash10-03k9-1911000000-5c07f6fec42a9f01d34f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DIBOA-Glc 40V, Negative-QTOF	splash10-03k9-2900000000-606e5d0ad1b801e418a0	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011858

KNApSAcK ID

C00054826

Chemspider ID

74886401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58114415

PDB ID

Not Available

ChEBI ID

168283

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 DIBOA-Glc (HMDB0033734)

MOL for HMDB0033734 (DIBOA-Glc)

3D MOL for HMDB0033734 (DIBOA-Glc)

3D SDF for HMDB0033734 (DIBOA-Glc)

3D-SDF for HMDB0033734 (DIBOA-Glc)

PDB for HMDB0033734 (DIBOA-Glc)

3D PDB for HMDB0033734 (DIBOA-Glc)

SMILES for HMDB0033734 (DIBOA-Glc)

INCHI for HMDB0033734 (DIBOA-Glc)

Structure for HMDB0033734 (DIBOA-Glc)

3D Structure for HMDB0033734 (DIBOA-Glc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra