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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:13:10 UTC

Update Date

2022-09-22 18:34:26 UTC

HMDB ID

HMDB0036156

Secondary Accession Numbers

HMDB36156

Metabolite Identification

Common Name

Deoxynivalenol

Description

Deoxynivalenol is found in cereals and cereal products. Deoxynivalenol is produced by Fusarium graminearum and Fusarium roseum, responsible for headblight in cereals Vomitoxin, also known as deoxynivalenol (DON), is a type B trichothecene, an epoxy-sesquiterpeneoid. This mycotoxin occurs predominantly in grains such as wheat, barley, oats, rye, and maize, and less often in rice, sorghum, and triticale. The occurrence of deoxynivalenol is associated primarily with Fusarium graminearum (Gibberella zeae) and F. culmorum, both of which are important plant pathogens which cause Fusarium head blight in wheat and Gibberella ear rot in maize. Deoxynivalenol is a direct relationship between the incidence of Fusarium head blight and contamination of wheat with deoxynivalenol has been established. The incidence of Fusarium head blight is strongly associated with moisture at the time of flowering (anthesis), and the timing of rainfall, rather than the amount, is the most critical factor. Furthermore, deoxynivalenol contents are significantly affected by the susceptibility of cultivars towards Fusarium species, previous crop, tillage practices, and fungicide us

Structure

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

HMDB0259871
     RDKit          3D
Vomitoxin
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.4123    0.0256   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.2050   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.6607   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -0.8083   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.3917   -1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.8329   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.1223   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.3050   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3146   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    0.3282    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.3341    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.0984    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -1.5335    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.5988    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.5089   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.7207   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    1.8209   -2.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.6082    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    1.9579    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.0582    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.1956    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.0934    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.8165   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    0.9828   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.8661   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -1.5433    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.9041   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.3897   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -1.3463   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.4196   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.0480   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    2.2254    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.7220    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.9754    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.9344    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.5652    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.8251   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    2.6698   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.4583   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.0632    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.9575    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END


  Mrv0541 09061400502D          

 21 24  0  0  0  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036156

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3

> <INCHI_KEY>
LINOMUASTDIRTM-UHFFFAOYSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.3157

> <EXACT_MASS>
296.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.302319499105568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.9686968903333336

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.057467154231482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679137950165813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416551078886947

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
71.6206

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259871
     RDKit          3D
Vomitoxin
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.4123    0.0256   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.2050   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.6607   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -0.8083   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.3917   -1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.8329   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.1223   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.3050   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3146   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    0.3282    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.3341    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.0984    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -1.5335    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.5988    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.5089   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.7207   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    1.8209   -2.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.6082    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    1.9579    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.0582    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.1956    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.0934    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.8165   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    0.9828   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.8661   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -1.5433    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.9041   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.3897   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -1.3463   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.4196   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.0480   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    2.2254    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.7220    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.9754    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.9344    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.5652    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.8251   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    2.6698   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.4583   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.0632    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.9575    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       7.567   1.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.279  -2.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.911   1.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -0.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.338  -2.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.865   1.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.167   0.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.080   0.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.511   1.044   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.023  -0.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.623  -1.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.875   1.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.078  -1.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.367  -0.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.882   0.440   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.656  -2.824   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.453   0.737   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.278  -1.631   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.407  -2.706   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.401   0.182   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.402   2.113   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    7    9                                                       
CONECT    4    8   13                                                       
CONECT    5   14   16                                                       
CONECT    6   15   20                                                       
CONECT    7    1    3   10                                                  
CONECT    8    4   12   17                                                  
CONECT    9    3   14   21                                                  
CONECT   10    7   11   18                                                  
CONECT   11   10   14   19                                                  
CONECT   12    8   15   21                                                  
CONECT   13    2    4   14   15                                             
CONECT   14    5    9   11   13                                             
CONECT   15    6   12   13   20                                             
CONECT   16    5                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20    6   15                                                       
CONECT   21    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0245863
HETATM    1  C1  UNL     1       4.357   0.799   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.878   0.604   0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.116   1.180  -0.595  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.655   0.977  -0.521  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.139   1.770   0.485  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.224   1.652   0.623  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.829   1.738  -0.789  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.151   2.196  -0.575  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.803   0.336  -1.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.223  -0.531  -0.166  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.733  -1.922  -0.244  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.672   0.271   0.996  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.129   0.209   1.403  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.044  -0.153   2.187  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.298  -0.479  -0.192  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.894  -1.390  -1.244  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.609  -2.713  -1.000  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.884  -0.780   1.169  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.028  -2.165   1.359  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.238  -0.193   1.330  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.836  -0.413   2.409  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.868  -0.035   0.801  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.664   0.713  -0.813  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.602   1.793   0.687  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.593   1.788  -1.371  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.255   1.230  -1.532  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.633   2.442   1.251  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.346   2.483  -1.407  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.049   2.937   0.103  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.872  -0.009  -1.384  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.327   0.168  -2.250  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.204  -2.565   0.455  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.648  -2.251  -1.322  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.824  -1.940  -0.049  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.819  -0.514   0.990  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.630   1.163   1.715  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.984  -1.263  -1.207  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.548  -1.047  -2.245  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.530  -3.269  -1.816  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.269  -0.416   1.995  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.916  -2.403   1.726  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   20
CONECT    3    4   25
CONECT    4    5   15   26
CONECT    5    6
CONECT    6    7   12   27
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   30   31
CONECT   10   11   12   15
CONECT   11   32   33   34
CONECT   12   13   14
CONECT   13   14   35   36
CONECT   15   16   18
CONECT   16   17   37   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   21
END

HMDB0259871
     RDKit          3D
Vomitoxin
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.4123    0.0256   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.2050   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.6607   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -0.8083   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.3917   -1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.8329   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.1223   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.3050   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3146   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    0.3282    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.3341    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.0984    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -1.5335    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.5988    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.5089   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.7207   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    1.8209   -2.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.6082    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    1.9579    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.0582    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.1956    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.0934    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.8165   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    0.9828   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.8661   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -1.5433    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.9041   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.3897   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -1.3463   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.4196   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.0480   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    2.2254    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.7220    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.9754    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.9344    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.5652    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.8251   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    2.6698   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.4583   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.0632    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.9575    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20  2  1  0
 15  4  1  0
 12  6  1  0
 14 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
RD Toxin	HMDB
Vomitoxin	HMDB
3-Epi-DON	MeSH
3-Epi-deoxynivalenol	MeSH
Deoxynivalenol	MeSH

Chemical Formula

C₁₅H₂₀O₆

Average Molecular Weight

296.3157

Monoisotopic Molecular Weight

296.125988372

IUPAC Name

3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

Traditional Name

3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

CAS Registry Number

51481-10-8

SMILES

CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O

InChI Identifier

InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3

InChI Key

LINOMUASTDIRTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Cyclohexenone
Oxepane
Oxane
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 153 °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	36 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-0.97	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.62 m³·mol⁻¹	ChemAxon
Polarizability	29.3 Å³	ChemAxon
Number of Rings	4	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]+	167.195	31661259
DarkChem	[M-H]-	163.712	31661259
DeepCCS	[M-2H]-	201.431	30932474
DeepCCS	[M+Na]+	176.996	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	164.8	32859911
AllCCS	[M+NH4]+	171.2	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	171.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxynivalenol	CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O	3659.8	Standard polar	33892256
Deoxynivalenol	CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O	2277.1	Standard non polar	33892256
Deoxynivalenol	CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O	2299.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxynivalenol,1TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO)C(O)C1=O	2579.8	Semi standard non polar	33892256
Deoxynivalenol,1TMS,isomer #2	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O)C1=O	2536.5	Semi standard non polar	33892256
Deoxynivalenol,1TMS,isomer #3	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C)C1=O	2581.0	Semi standard non polar	33892256
Deoxynivalenol,1TMS,isomer #4	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)=C1O[Si](C)(C)C	2498.1	Semi standard non polar	33892256
Deoxynivalenol,2TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O)C1=O	2529.4	Semi standard non polar	33892256
Deoxynivalenol,2TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C)C1=O	2575.6	Semi standard non polar	33892256
Deoxynivalenol,2TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO)C(O)=C1O[Si](C)(C)C	2493.4	Semi standard non polar	33892256
Deoxynivalenol,2TMS,isomer #4	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	2556.2	Semi standard non polar	33892256
Deoxynivalenol,2TMS,isomer #5	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2474.3	Semi standard non polar	33892256
Deoxynivalenol,2TMS,isomer #6	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2453.2	Semi standard non polar	33892256
Deoxynivalenol,3TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	2540.0	Semi standard non polar	33892256
Deoxynivalenol,3TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2458.4	Semi standard non polar	33892256
Deoxynivalenol,3TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2452.5	Semi standard non polar	33892256
Deoxynivalenol,3TMS,isomer #4	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2448.6	Semi standard non polar	33892256
Deoxynivalenol,4TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2436.4	Semi standard non polar	33892256
Deoxynivalenol,4TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2597.5	Standard non polar	33892256
Deoxynivalenol,1TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO)C(O)C1=O	2839.8	Semi standard non polar	33892256
Deoxynivalenol,1TBDMS,isomer #2	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1=O	2808.5	Semi standard non polar	33892256
Deoxynivalenol,1TBDMS,isomer #3	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1=O	2825.0	Semi standard non polar	33892256
Deoxynivalenol,1TBDMS,isomer #4	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)=C1O[Si](C)(C)C(C)(C)C	2754.4	Semi standard non polar	33892256
Deoxynivalenol,2TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1=O	3027.2	Semi standard non polar	33892256
Deoxynivalenol,2TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1=O	3057.1	Semi standard non polar	33892256
Deoxynivalenol,2TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO)C(O)=C1O[Si](C)(C)C(C)(C)C	2982.6	Semi standard non polar	33892256
Deoxynivalenol,2TBDMS,isomer #4	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	3047.2	Semi standard non polar	33892256
Deoxynivalenol,2TBDMS,isomer #5	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2970.9	Semi standard non polar	33892256
Deoxynivalenol,2TBDMS,isomer #6	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2958.5	Semi standard non polar	33892256
Deoxynivalenol,3TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	3230.8	Semi standard non polar	33892256
Deoxynivalenol,3TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	3177.9	Semi standard non polar	33892256
Deoxynivalenol,3TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3166.0	Semi standard non polar	33892256
Deoxynivalenol,3TBDMS,isomer #4	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3161.4	Semi standard non polar	33892256
Deoxynivalenol,4TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3348.8	Semi standard non polar	33892256
Deoxynivalenol,4TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)CC(C)(C34CO4)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3420.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9280000000-119212ca3f60c571bf83	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (3 TMS) - 70eV, Positive	splash10-03ka-6472900000-c31690653d6bee33225f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS ("Deoxynivalenol,2TMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxynivalenol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deoxynivalenol 30V, Positive-QTOF	splash10-0kdi-0940000000-8cd9b67a1aa86011c513	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deoxynivalenol 10V, Positive-QTOF	splash10-0002-0090000000-f22b11699aac542961df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deoxynivalenol 10V, Positive-QTOF	splash10-0002-0090000000-6610cdf77dbb4bdabd01	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deoxynivalenol 20V, Positive-QTOF	splash10-0ugj-0690000000-94389778ddcfcbbdfa2d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deoxynivalenol 50V, Positive-QTOF	splash10-002f-0900000000-33699f210891d2a256a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deoxynivalenol 40V, Positive-QTOF	splash10-004i-0900000000-9b0aa0893a660dc4e22c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 10V, Positive-QTOF	splash10-004j-0090000000-34421174a0594b953987	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 20V, Positive-QTOF	splash10-01tc-0690000000-788fb9e234c649fd8b59	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 40V, Positive-QTOF	splash10-03fr-3690000000-6371a33a18e6e72609a8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 10V, Negative-QTOF	splash10-0002-0090000000-ed5069f39fe0effbb249	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 20V, Negative-QTOF	splash10-016s-0390000000-23b417561faf609d9da0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 40V, Negative-QTOF	splash10-000e-5900000000-9f78eae3599b3edc1e36	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 10V, Negative-QTOF	splash10-0002-0090000000-b424237b05a2bd372d62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 20V, Negative-QTOF	splash10-0002-0090000000-07e826862f1bbaa42df6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 40V, Negative-QTOF	splash10-00kf-1190000000-1105c51ec6d7e3a93b43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 10V, Positive-QTOF	splash10-0002-0090000000-48ced8340a75902cccfe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 20V, Positive-QTOF	splash10-00kb-0090000000-0dad1778c6758d2935b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxynivalenol 40V, Positive-QTOF	splash10-014j-4290000000-6e501ccb6374230874a6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vomitoxin

METLIN ID

Not Available

PubChem Compound

430147

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Deoxynivalenol (HMDB0036156)

MOL for HMDB0036156 (Deoxynivalenol)

3D MOL for HMDB0036156 (Deoxynivalenol)

3D SDF for HMDB0036156 (Deoxynivalenol)

3D-SDF for HMDB0036156 (Deoxynivalenol)

PDB for HMDB0036156 (Deoxynivalenol)

3D PDB for HMDB0036156 (Deoxynivalenol)

SMILES for HMDB0036156 (Deoxynivalenol)

INCHI for HMDB0036156 (Deoxynivalenol)

Structure for HMDB0036156 (Deoxynivalenol)

3D Structure for HMDB0036156 (Deoxynivalenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra