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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:12:08 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036137

Secondary Accession Numbers

HMDB36137

Metabolite Identification

Common Name

Acetyldeoxynivalenol

Description

Acetyldeoxynivalenol, also known as 3-acetyl DON, 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. Acetyldeoxynivalenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Acetyldeoxynivalenol is a potentially toxic compound.

Structure

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

HMDB0245798
     RDKit          3D
3-Acetyldeoxynivalenol
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.6530    1.2736   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.5052   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    2.6800   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.4998   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.7911   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.1916   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.8957   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -2.0368   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -1.3179    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.5785    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -2.0549    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.0154    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.6582    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.9306    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    1.5095    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.5385    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    2.0856    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    0.9756   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.4781   -1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.2111   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -1.3493   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -0.3657   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.3219    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.9293    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    2.0605   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.2934   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    1.3738   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.8558   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.9664   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.2979   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.6449   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -2.7431   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.5850   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.7918    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.4563    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.0048    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    1.6967   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    1.9013    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    1.3584    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    2.2834    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    3.0509    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0025   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.1066   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.4353    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.3425    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.5162    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  5  1  0
 22 14  1  0
 22  7  1  0
 11  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv0541 09061400492D          

 24 27  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
   -1.9436    1.2222    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
   -1.1222    1.1450    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
   -0.6446    1.8177    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
   -0.7784    0.3950    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
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036137

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3

> <INCHI_KEY>
ADFIQZBYNGPCGY-UHFFFAOYSA-N

> <FORMULA>
C17H22O7

> <MOLECULAR_WEIGHT>
338.3524

> <EXACT_MASS>
338.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55255945518992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.5275714799999995

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.017315545011694

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.749202780547702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416553622596945

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
80.7721

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245798
     RDKit          3D
3-Acetyldeoxynivalenol
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.6530    1.2736   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.5052   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    2.6800   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.4998   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.7911   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.1916   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.8957   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -2.0368   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -1.3179    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.5785    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -2.0549    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.0154    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.6582    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.9306    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    1.5095    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.5385    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    2.0856    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    0.9756   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.4781   -1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.2111   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -1.3493   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -0.3657   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.3219    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.9293    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    2.0605   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.2934   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    1.3738   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.8558   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.9664   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.2979   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.6449   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -2.7431   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.5850   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.7918    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.4563    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.0048    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    1.6967   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    1.9013    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    1.3584    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    2.2834    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    3.0509    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0025   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.1066   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.4353    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.3425    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.5162    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  5  1  0
 22 14  1  0
 22  7  1  0
 11  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  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      -3.628   2.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.279  -2.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.911   1.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616  -0.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.338  -2.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.865   1.626   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.167   0.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.095   2.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.080   0.593   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.511   1.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.023  -0.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.623  -1.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.875   1.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.078  -1.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.367  -0.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.882   0.440   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.656  -2.824   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.203   3.393   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.278  -1.631   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.407  -2.706   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.401   0.182   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.453   0.737   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.402   2.113   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   15                                                            
CONECT    4    8   11                                                       
CONECT    5   10   15                                                       
CONECT    6   16   18                                                       
CONECT    7   17   22                                                       
CONECT    8    1    4   12                                                  
CONECT    9    2   19   23                                                  
CONECT   10    5   14   23                                                  
CONECT   11    4   16   24                                                  
CONECT   12    8   13   20                                                  
CONECT   13   12   16   21                                                  
CONECT   14   10   17   24                                                  
CONECT   15    3    5   16   17                                             
CONECT   16    6   11   13   15                                             
CONECT   17    7   14   15   22                                             
CONECT   18    6                                                            
CONECT   19    9                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    7   17                                                       
CONECT   23    9   10                                                       
CONECT   24   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0036137
HETATM    1  C1  UNL     1       5.501   1.209  -0.553  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.063   1.566  -0.509  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.684   2.756  -0.702  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.090   0.628  -0.258  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.700   0.956  -0.211  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.986   0.029  -1.162  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.265  -1.007  -0.289  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.321  -2.350  -0.950  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.093  -0.958   0.955  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.185  -1.820   1.278  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.972  -1.847   1.966  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.238   0.522   1.188  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.000   1.031   1.493  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.884   0.981   0.422  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.167   1.582   0.825  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.164   1.443  -0.034  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.506   2.003   0.253  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.882   0.713  -1.265  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.441   1.122  -2.334  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.971  -0.460  -1.242  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.827  -1.584  -1.333  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.109  -0.478  -0.022  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.802  -1.120   1.135  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.009  -2.464   1.068  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.798   0.591   0.331  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.110   2.141  -0.486  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.736   0.609  -1.453  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.519   2.017  -0.396  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.344   0.514  -1.891  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.721  -0.572  -1.776  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.469  -2.551  -1.670  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.507  -3.147  -0.199  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.277  -2.339  -1.561  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.071  -1.402   1.814  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.417  -2.800   0.785  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.994   0.799   1.915  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.477   1.600  -0.396  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.340   2.113   1.751  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.745   2.699  -0.577  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.274   1.202   0.276  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.487   2.478   1.232  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.379  -0.516  -2.201  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.688  -1.408  -0.844  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.825  -0.644   1.222  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.323  -0.899   2.111  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.824  -2.934   0.251  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   28
CONECT    6    7   29   30
CONECT    7    8    9   22
CONECT    8   31   32   33
CONECT    9   10   11   12
CONECT   10   11   34   35
CONECT   12   13   36
CONECT   13   14
CONECT   14   15   22   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39   40   41
CONECT   18   19   19   20
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23
CONECT   23   24   44   45
CONECT   24   46
END

HMDB0245798
     RDKit          3D
3-Acetyldeoxynivalenol
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.6530    1.2736   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.5052   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    2.6800   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.4998   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.7911   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.1916   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.8957   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -2.0368   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -1.3179    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.5785    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -2.0549    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.0154    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.6582    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.9306    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    1.5095    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.5385    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    2.0856    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    0.9756   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.4781   -1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.2111   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -1.3493   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -0.3657   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.3219    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.9293    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    2.0605   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.2934   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    1.3738   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.8558   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.9664   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.2979   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.6449   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -2.7431   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.5850   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.7918    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.4563    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.0048    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    1.6967   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    1.9013    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    1.3584    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    2.2834    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    3.0509    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0025   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.1066   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.4353    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.3425    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.5162    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  5  1  0
 22 14  1  0
 22  7  1  0
 11  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Acetyl DON	HMDB
3-Acetyldeoxynivalenol	HMDB
Dehydronivalenol monoacetate	HMDB
Deoxynivalenol monoacetate	HMDB
AcetylDON	HMDB
3'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₂O₇

Average Molecular Weight

338.3524

Monoisotopic Molecular Weight

338.136553058

IUPAC Name

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

Traditional Name

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

CAS Registry Number

50722-38-8

SMILES

CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO

InChI Identifier

InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3

InChI Key

ADFIQZBYNGPCGY-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
Oxepane
Cyclohexenone
Oxane
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Primary alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Digestive system disorder

Gastrointestinal disorder

Vomiting (HMDB: HMDB0036137)
Nausea (HMDB: HMDB0036137)

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0036137)

Nervous system disorder

Peripheral nervous system disorder

Sympathetic nervous system disorder

Visual system disorder

Blurred vision (HMDB: HMDB0036137)

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036137)
Cytoplasm (HMDB: HMDB0036137)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0036137)
Inhalation (HMDB: HMDB0036137)

Enteral

Ingestion (HMDB: HMDB0036137)

Source

Endogenous

Endogenous (HMDB: HMDB0036137)

Plant

Poaceae (HMDB: HMDB0036137)

Animal

Animal (HMDB: HMDB0036137)

Exogenous

Food

Food (HMDB: HMDB0036137)

Cereal and cereal product

Cereals and cereal products (FooDB: FOOD00858)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036137)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036137)

Cellular process

Cell signaling (HMDB: HMDB0036137)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036137)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036137)

Nutrient

Nutrient (HMDB: HMDB0036137)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185.5 - 186 °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	5.99 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-0.53	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.77 m³·mol⁻¹	ChemAxon
Polarizability	33.55 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]+	175.91	31661259
DarkChem	[M-H]-	173.832	31661259
DeepCCS	[M-2H]-	204.68	30932474
DeepCCS	[M+Na]+	179.907	30932474
AllCCS	[M+H]+	177.8	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetyldeoxynivalenol	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO	3763.6	Standard polar	33892256
Acetyldeoxynivalenol	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO	2334.9	Standard non polar	33892256
Acetyldeoxynivalenol	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO	2441.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetyldeoxynivalenol,1TMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O[Si](C)(C)C)C12CO	2645.1	Semi standard non polar	33892256
Acetyldeoxynivalenol,1TMS,isomer #2	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C12CO[Si](C)(C)C	2592.4	Semi standard non polar	33892256
Acetyldeoxynivalenol,1TMS,isomer #3	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C)=C(O)C12CO	2556.7	Semi standard non polar	33892256
Acetyldeoxynivalenol,2TMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O[Si](C)(C)C)C12CO[Si](C)(C)C	2603.4	Semi standard non polar	33892256
Acetyldeoxynivalenol,2TMS,isomer #2	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12CO	2512.9	Semi standard non polar	33892256
Acetyldeoxynivalenol,2TMS,isomer #3	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C)=C(O)C12CO[Si](C)(C)C	2527.9	Semi standard non polar	33892256
Acetyldeoxynivalenol,3TMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12CO[Si](C)(C)C	2504.5	Semi standard non polar	33892256
Acetyldeoxynivalenol,3TMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12CO[Si](C)(C)C	2622.3	Standard non polar	33892256
Acetyldeoxynivalenol,1TBDMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C12CO	2875.2	Semi standard non polar	33892256
Acetyldeoxynivalenol,1TBDMS,isomer #2	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C12CO[Si](C)(C)C(C)(C)C	2842.6	Semi standard non polar	33892256
Acetyldeoxynivalenol,1TBDMS,isomer #3	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C12CO	2810.3	Semi standard non polar	33892256
Acetyldeoxynivalenol,2TBDMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C12CO[Si](C)(C)C(C)(C)C	3076.0	Semi standard non polar	33892256
Acetyldeoxynivalenol,2TBDMS,isomer #2	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12CO	2998.1	Semi standard non polar	33892256
Acetyldeoxynivalenol,2TBDMS,isomer #3	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C12CO[Si](C)(C)C(C)(C)C	3017.3	Semi standard non polar	33892256
Acetyldeoxynivalenol,3TBDMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12CO[Si](C)(C)C(C)(C)C	3203.4	Semi standard non polar	33892256
Acetyldeoxynivalenol,3TBDMS,isomer #1	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12CO[Si](C)(C)C(C)(C)C	3247.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc0-9685000000-a41157b6d23e342e41c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (2 TMS) - 70eV, Positive	splash10-00sl-7319500000-dfc010c08fe50763dc33	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS ("Acetyldeoxynivalenol,2TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldeoxynivalenol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 10V, Positive-QTOF	splash10-00g0-0059000000-0575ba57e28e5e6faf89	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 20V, Positive-QTOF	splash10-00bi-1978000000-05e4adf19bf150ba20af	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 40V, Positive-QTOF	splash10-0fb9-2690000000-00a566c2b765095d32d7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 10V, Positive-QTOF	splash10-00g0-0059000000-0575ba57e28e5e6faf89	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 20V, Positive-QTOF	splash10-00bi-1978000000-05e4adf19bf150ba20af	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 40V, Positive-QTOF	splash10-0fb9-2690000000-00a566c2b765095d32d7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 10V, Negative-QTOF	splash10-000i-2049000000-7fa8366f42fafeaf11df	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 20V, Negative-QTOF	splash10-0aos-3396000000-2a6bc6a3d399b2084c87	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 40V, Negative-QTOF	splash10-052o-5900000000-1712b7cd5cd0ab353c0f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 10V, Negative-QTOF	splash10-000i-2049000000-7fa8366f42fafeaf11df	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 20V, Negative-QTOF	splash10-0aos-3396000000-2a6bc6a3d399b2084c87	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 40V, Negative-QTOF	splash10-052o-5900000000-1712b7cd5cd0ab353c0f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 10V, Positive-QTOF	splash10-000i-0009000000-de819ae41779936fff4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 20V, Positive-QTOF	splash10-05n4-0094000000-a3dd225710e5c4f81ee8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 40V, Positive-QTOF	splash10-0f6x-9182000000-26fabb5a5d0a59d67397	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 10V, Negative-QTOF	splash10-000j-0079000000-640229692c86b9dd9c85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 20V, Negative-QTOF	splash10-0a4i-9083000000-57219594fa23ea18c830	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldeoxynivalenol 40V, Negative-QTOF	splash10-0a4i-9252000000-660921396a2be2357e87	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014986

KNApSAcK ID

Not Available

Chemspider ID

94569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104759

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 Acetyldeoxynivalenol (HMDB0036137)

MOL for HMDB0036137 (Acetyldeoxynivalenol)

3D MOL for HMDB0036137 (Acetyldeoxynivalenol)

3D SDF for HMDB0036137 (Acetyldeoxynivalenol)

3D-SDF for HMDB0036137 (Acetyldeoxynivalenol)

PDB for HMDB0036137 (Acetyldeoxynivalenol)

3D PDB for HMDB0036137 (Acetyldeoxynivalenol)

SMILES for HMDB0036137 (Acetyldeoxynivalenol)

INCHI for HMDB0036137 (Acetyldeoxynivalenol)

Structure for HMDB0036137 (Acetyldeoxynivalenol)

3D Structure for HMDB0036137 (Acetyldeoxynivalenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra