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Showing metabocard for DIBOA sulfate (HMDB0240376)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-07-16 17:10:23 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240376
Secondary Accession NumbersNone
Metabolite Identification
Common NameDIBOA sulfate
DescriptionDIBOA sulfate, also known as diboa sulphate, belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on DIBOA sulfate.
Structure
Data?1563892758
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240376 (DIBOA sulfate)


  Mrv1652307161919102D          

 17 18  0  0  0  0            999 V2000
   -2.9909    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5618    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    1.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    0.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 14  1  0  0  0  0
  8 13  1  1  0  0  0
M  END
Download

3D MOL for HMDB0240376 (DIBOA sulfate)

HMDB0240376
     RDKit          3D
DIBOA sulfate
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.5115   -0.0523   -2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.1494   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0340   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4503    0.7989   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0210    0.6886 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8450    0.5153    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -1.4535    0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.5060   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.7044    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.4287    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.7436    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.4737    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.1081    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.4181   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.1509   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.4496   -1.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -1.0238   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.9751    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.3918    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1972    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.7073    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -0.3248    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.8721   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -0.5441   -3.5097 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  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16  2  1  0
 15 10  1  0
  3 18  1  1
  8 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 17 24  1  0
M  END
Download

3D SDF for HMDB0240376 (DIBOA sulfate)


  Mrv1652307161919102D          

 17 18  0  0  0  0            999 V2000
   -2.9909    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5618    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    1.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    0.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 14  1  0  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240376

> <DATABASE_NAME>
hmdb

> <SMILES>
ON1C(=O)[C@@H](OS(O)(=O)=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)/t8-/m1/s1

> <INCHI_KEY>
GNPNIYVSUDXFAF-MRVPVSSYSA-N

> <FORMULA>
C8H7NO7S

> <MOLECULAR_WEIGHT>
261.2

> <EXACT_MASS>
260.994322743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.73844565377745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
0.15806829699999997

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.896200753179541

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010870360212046

> <JCHEM_PKA_STRONGEST_BASIC>
-5.095571134476963

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
51.999100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240376 (DIBOA sulfate)

HMDB0240376
     RDKit          3D
DIBOA sulfate
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.5115   -0.0523   -2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.1494   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0340   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4503    0.7989   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0210    0.6886 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8450    0.5153    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -1.4535    0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.5060   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.7044    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.4287    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.7436    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.4737    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.1081    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.4181   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.1509   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.4496   -1.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -1.0238   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.9751    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.3918    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1972    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.7073    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -0.3248    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.8721   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -0.5441   -3.5097 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  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16  2  1  0
 15 10  1  0
  3 18  1  1
  8 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 17 24  1  0
M  END
Download

PDB for HMDB0240376 (DIBOA sulfate)

HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         0                                  
HETATM    1  C   UNK     0      -5.583   1.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.917   2.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.250   1.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.250   0.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.917  -0.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.583   0.147   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.249  -0.623   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.916   0.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.915   1.687   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.249   2.457   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -4.249   3.997   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.582   2.457   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.582  -0.623   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.083  -0.623   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.017   1.476   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.522   1.476   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -0.248   0.146   0.000  0.00  0.00           S+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13   17    8                                                       
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   15   16   13   14                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0240376 (DIBOA sulfate)

COMPND    HMDB0240376
HETATM    1  O1  UNL     1       1.512  -0.052  -2.465  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.778  -0.149  -1.427  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.290   0.034  -0.064  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.450   0.799  -0.018  1.00  0.00           O  
HETATM    5  S1  UNL     1       3.732   0.021   0.689  1.00  0.00           S  
HETATM    6  O3  UNL     1       3.845   0.515   2.120  1.00  0.00           O  
HETATM    7  O4  UNL     1       3.598  -1.453   0.740  1.00  0.00           O  
HETATM    8  O5  UNL     1       5.163   0.506  -0.085  1.00  0.00           O  
HETATM    9  O6  UNL     1       0.315   0.704   0.714  1.00  0.00           O  
HETATM   10  C3  UNL     1      -1.042   0.429   0.589  1.00  0.00           C  
HETATM   11  C4  UNL     1      -1.906   0.744   1.640  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.251   0.474   1.524  1.00  0.00           C  
HETATM   13  C6  UNL     1      -3.733  -0.108   0.365  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.859  -0.418  -0.678  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.527  -0.151  -0.564  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.602  -0.450  -1.600  1.00  0.00           N  
HETATM   17  O7  UNL     1      -1.011  -1.024  -2.769  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.435  -0.975   0.388  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.930   0.392   0.509  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.559   1.197   2.554  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.957   0.707   2.327  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.788  -0.325   0.262  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.215  -0.872  -1.590  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.598  -0.544  -3.510  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    9   18
CONECT    4    5
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   19
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15   23
CONECT   15   16
CONECT   16   17
CONECT   17   24
END
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SMILES for HMDB0240376 (DIBOA sulfate)

ON1C(=O)[C@@H](OS(O)(=O)=O)OC2=CC=CC=C12
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INCHI for HMDB0240376 (DIBOA sulfate)

InChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)/t8-/m1/s1
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Synonyms
ValueSource
DIBOA sulfuric acidGenerator
DIBOA sulphateGenerator
DIBOA sulphuric acidGenerator
[(2R)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]oxidanesulfonateHMDB
[(2R)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]oxidanesulphonateHMDB
[(2R)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]oxidanesulphonic acidHMDB
(R)-2,4-Dihydroxy-1,4-benzoxazin-3-one sulfateHMDB
(R)-DIBOA sulfateHMDB
2,4-Dihydroxy-1,4-benzoxazin-3-one sulfateHMDB
DIBOA sulfateHMDB
Chemical FormulaC8H7NO7S
Average Molecular Weight261.2
Monoisotopic Molecular Weight260.994322743
IUPAC Name[(2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]oxidanesulfonic acid
Traditional Name[(2R)-4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
ON1C(=O)[C@@H](OS(O)(=O)=O)OC2=CC=CC=C12
InChI Identifier
InChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)/t8-/m1/s1
InChI KeyGNPNIYVSUDXFAF-MRVPVSSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassBenzoxazinones
Direct ParentBenzoxazinones
Alternative Parents
Substituents
  • Benzoxazinone
  • Benzomorpholine
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Oxazinane
  • Organic sulfuric acid or derivatives
  • Hydroxamic acid
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.89ALOGPS
logP0.16ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52 m³·mol⁻¹ChemAxon
Polarizability21.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-181.58630932474
DeepCCS[M+Na]+156.59730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.05 minutes32390414
Predicted by Siyang on May 30, 202212.0461 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.1 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1663.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid351.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid383.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid462.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)150.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid887.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid339.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1280.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate524.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA215.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water186.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DIBOA sulfateON1C(=O)[C@@H](OS(O)(=O)=O)OC2=CC=CC=C124135.8Standard polar33892256
DIBOA sulfateON1C(=O)[C@@H](OS(O)(=O)=O)OC2=CC=CC=C121956.9Standard non polar33892256
DIBOA sulfateON1C(=O)[C@@H](OS(O)(=O)=O)OC2=CC=CC=C122208.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DIBOA sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)O[C@H]1OC2=CC=CC=C2N(O)C1=O2159.4Semi standard non polar33892256
DIBOA sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)O[C@H]1OC2=CC=CC=C2N(O)C1=O2185.1Standard non polar33892256
DIBOA sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)O[C@H]1OC2=CC=CC=C2N(O)C1=O3613.5Standard polar33892256
DIBOA sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1OC2=CC=CC=C2N(O)C1=O2405.2Semi standard non polar33892256
DIBOA sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1OC2=CC=CC=C2N(O)C1=O2465.7Standard non polar33892256
DIBOA sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1OC2=CC=CC=C2N(O)C1=O3572.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DIBOA sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DIBOA sulfate 10V, Negative-QTOFsplash10-0a4i-0090000000-0f3d39245836c8fc5be52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DIBOA sulfate 20V, Negative-QTOFsplash10-0a4i-2190000000-c7e6f5ee3617608f38802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DIBOA sulfate 40V, Negative-QTOFsplash10-00kb-9520000000-bd2fbafb6cf2662085162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DIBOA sulfate 10V, Positive-QTOFsplash10-03di-0090000000-20ffccc4bb0f57adea802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DIBOA sulfate 20V, Positive-QTOFsplash10-03e9-0930000000-17e1e4b78f7e0d0d1a102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DIBOA sulfate 40V, Positive-QTOFsplash10-074i-3900000000-96f2a3ad139246e2213e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156960849
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Adhikari KB, Laursen BB, Gregersen PL, Schnoor HJ, Witten M, Poulsen LK, Jensen BM, Fomsgaard IS: Absorption and metabolic fate of bioactive dietary benzoxazinoids in humans. Mol Nutr Food Res. 2013 Oct;57(10):1847-58. doi: 10.1002/mnfr.201300107. Epub 2013 May 3. [PubMed:23650214 ]
  2. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]