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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:10:44 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033444

Secondary Accession Numbers

HMDB33444

Metabolite Identification

Common Name

15-Acetyl-4-deoxynivalenol

Description

15-Acetyl-4-deoxynivalenol 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. Based on a literature review a small amount of articles have been published on 15-Acetyl-4-deoxynivalenol.

Structure

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

HMDB0033444
     RDKit          3D
15-Acetyl-4-deoxynivalenol
 46 49  0  0  0  0  0  0  0  0999 V2000
    4.0996   -2.6816   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.6703    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.2245    1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.1820    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -0.2139    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.1724    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.2164    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    2.5135    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.9308   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.2548    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.0793   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.4757   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.7638   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.9849   -2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.4565    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.3535    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.5129    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.2655    2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -1.3287    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.0184   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -2.2555   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6123   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.1816   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.8311   -0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.6905    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -2.7546   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -2.4994    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    0.6866    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.6272    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.8232    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    3.1462    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    4.7544   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    4.1139    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    4.9342    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.0444   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.8004   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.6621   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.1369    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -0.1492    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.1986    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.4070    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -2.1013   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.7571    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.9665   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.7832   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.6486   -2.6526 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
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
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 22 23  1  0
 23 24  1  0
 13  6  1  0
 22 16  1  0
 20  6  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
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 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
M  END


  Mrv0541 09061400462D          

 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
    3.1854   -2.7638    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
    2.4789   -2.3379    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
    1.7567   -2.7367    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
    2.4945   -1.5130    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
  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  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 23  7  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033444

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1

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

> <INCHI_KEY>
IDGRYIRJIFKTAN-UHFFFAOYSA-N

> <FORMULA>
C17H22O7

> <MOLECULAR_WEIGHT>
338.3524

> <EXACT_MASS>
338.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29240987455039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.5275714799999995

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.098462112239151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.742955454554497

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2026020401789026

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
80.7721

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033444
     RDKit          3D
15-Acetyl-4-deoxynivalenol
 46 49  0  0  0  0  0  0  0  0999 V2000
    4.0996   -2.6816   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.6703    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.2245    1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.1820    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -0.2139    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.1724    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.2164    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    2.5135    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.9308   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.2548    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.0793   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.4757   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.7638   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.9849   -2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.4565    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.3535    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.5129    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.2655    2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -1.3287    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.0184   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -2.2555   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6123   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.1816   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.8311   -0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.6905    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -2.7546   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -2.4994    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    0.6866    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.6272    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.8232    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    3.1462    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    4.7544   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    4.1139    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    4.9342    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.0444   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.8004   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.6621   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.1369    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -0.1492    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.1986    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.4070    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -2.1013   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.7571    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.9665   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.7832   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.6486   -2.6526 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
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
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 20 21  1  0
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 23 24  1  0
 13  6  1  0
 22 16  1  0
 20  6  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 23 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       5.946  -5.159   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       4.627  -4.364   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       3.279  -5.109   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.453   0.737   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       4.656  -2.824   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.401   0.182   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   22                                                       
CONECT    7   17   23                                                       
CONECT    8    1    4   12                                                  
CONECT    9    2   18   22                                                  
CONECT   10    5   14   19                                                  
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   23                                             
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    6    9                                                       
CONECT   23    7   17                                                       
CONECT   24   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0033444
HETATM    1  C1  UNL     1       4.100  -2.682  -0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.252  -1.670   0.519  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.663  -1.225   1.638  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.071  -1.182   0.032  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.324  -0.214   0.741  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.067   0.172   0.017  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.684   1.216   0.838  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.037   2.514   0.894  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.834   2.931  -0.058  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.551   4.255   0.030  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.017   2.079  -1.219  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.759   2.476  -2.143  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.354   0.764  -1.338  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.857   0.985  -2.000  1.00  0.00           O  
HETATM   15  O5  UNL     1      -1.951   1.457   0.351  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.703   0.354   0.072  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.741  -0.513   1.341  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.872   0.266   2.456  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.488  -1.329   1.267  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.832  -1.018  -0.088  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.186  -2.256  -0.607  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.063  -0.612  -0.875  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.563  -1.182  -2.035  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.957  -1.831  -0.898  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.891  -3.690   0.303  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.934  -2.755  -1.225  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.188  -2.499   0.085  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.977   0.687   0.931  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.110  -0.627   1.745  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.683   0.823   1.876  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.100   3.146   1.758  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.562   4.754  -0.965  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.578   4.114   0.430  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.027   4.934   0.718  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.927   0.044  -1.949  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.850   1.800  -2.547  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.710   0.662  -0.206  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.675  -1.137   1.213  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.351  -0.149   3.202  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.809  -1.199   2.107  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.814  -2.407   1.175  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.504  -2.101  -1.436  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.356  -2.757   0.223  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.021  -2.966  -0.881  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.866  -1.783  -2.688  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.309  -0.649  -2.653  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7   13   20
CONECT    7    8   15   30
CONECT    8    9    9   31
CONECT    9   10   11
CONECT   10   32   33   34
CONECT   11   12   12   13
CONECT   13   14   35
CONECT   14   36
CONECT   15   16
CONECT   16   17   22   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   40   41
CONECT   20   21   22
CONECT   21   42   43   44
CONECT   22   23   24
CONECT   23   24   45   46
END

HMDB0033444
     RDKit          3D
15-Acetyl-4-deoxynivalenol
 46 49  0  0  0  0  0  0  0  0999 V2000
    4.0996   -2.6816   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.6703    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.2245    1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.1820    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -0.2139    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.1724    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.2164    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    2.5135    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.9308   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.2548    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.0793   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.4757   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.7638   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.9849   -2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.4565    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.3535    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.5129    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.2655    2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -1.3287    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.0184   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -2.2555   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6123   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.1816   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.8311   -0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.6905    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -2.7546   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -2.4994    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    0.6866    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.6272    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.8232    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    3.1462    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    4.7544   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    4.1139    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    4.9342    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.0444   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.8004   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.6621   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.1369    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -0.1492    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.1986    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.4070    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -2.1013   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.7571    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.9665   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.7832   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.6486   -2.6526 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
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 13  6  1  0
 22 16  1  0
 20  6  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
15-Acetoxy-12,13-epoxy-3,7-dihydroxy-9-trichothecen-8-one	HMDB
15-Acetyldeoxynivalenol	HMDB
15-Acetylvomitoxin	HMDB
15-Monoacetyldeoxynivalenol	MeSH, HMDB
15ADON	MeSH, HMDB
15-ADON	MeSH, HMDB
{3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl}methyl acetic acid	Generator

Chemical Formula

C₁₇H₂₂O₇

Average Molecular Weight

338.3524

Monoisotopic Molecular Weight

338.136553058

IUPAC Name

3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

Traditional Name

3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

88337-96-6

SMILES

CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Observation

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0033444)

Blood and lymphatic system disorder

Shock (HMDB: HMDB0033444)

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0033444)
Inhalation (HMDB: HMDB0033444)

Enteral

Ingestion (HMDB: HMDB0033444)

Source

Endogenous

Endogenous (HMDB: HMDB0033444)

Animal

Animal (HMDB: HMDB0033444)

Exogenous

Food

Food (HMDB: HMDB0033444)

Exogenous (HMDB: HMDB0033444)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033444)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033444)

Lipid metabolism pathway (HMDB: HMDB0033444)

Cellular process

Cell signaling (HMDB: HMDB0033444)

Biochemical process

Lipid transport (HMDB: HMDB0033444)

Role

Biological role

Energy source (HMDB: HMDB0033444)

Environmental role

Environmental contaminant (HMDB: HMDB0033444)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 141 °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	6.31 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-0.53	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.2	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	33.29 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]+	177.847	31661259
DarkChem	[M-H]-	171.83	31661259
DeepCCS	[M-2H]-	203.448	30932474
DeepCCS	[M+Na]+	178.675	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.68 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7953 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Acetyl-4-deoxynivalenol	CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1	4024.2	Standard polar	33892256
15-Acetyl-4-deoxynivalenol	CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1	2256.2	Standard non polar	33892256
15-Acetyl-4-deoxynivalenol	CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1	2422.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-Acetyl-4-deoxynivalenol,1TMS,isomer #1	CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C)OC1C(O)CC2(C)C12CO2	2626.7	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,1TMS,isomer #2	CC(=O)OCC12C(C=C(C)C(=O)C1O)OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2595.4	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,1TMS,isomer #3	CC(=O)OCC12C(O)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2	2528.4	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,2TMS,isomer #1	CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C)OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2614.9	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,2TMS,isomer #2	CC(=O)OCC12C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2	2507.2	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,2TMS,isomer #3	CC(=O)OCC12C(O)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2526.4	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,3TMS,isomer #1	CC(=O)OCC12C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2521.0	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,3TMS,isomer #1	CC(=O)OCC12C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)CC2(C)C12CO2	2603.7	Standard non polar	33892256
15-Acetyl-4-deoxynivalenol,1TBDMS,isomer #1	CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C(C)(C)C)OC1C(O)CC2(C)C12CO2	2869.3	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,1TBDMS,isomer #2	CC(=O)OCC12C(C=C(C)C(=O)C1O)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	2849.5	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,1TBDMS,isomer #3	CC(=O)OCC12C(O)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2	2795.2	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,2TBDMS,isomer #1	CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C(C)(C)C)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3098.1	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,2TBDMS,isomer #2	CC(=O)OCC12C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2	2993.4	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,2TBDMS,isomer #3	CC(=O)OCC12C(O)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3029.8	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,3TBDMS,isomer #1	CC(=O)OCC12C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3213.7	Semi standard non polar	33892256
15-Acetyl-4-deoxynivalenol,3TBDMS,isomer #1	CC(=O)OCC12C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2	3250.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9533000000-9e92c62e115bae51f49e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (2 TMS) - 70eV, Positive	splash10-03dj-8793400000-6f954d334d561ef7154b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol 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 - 15-Acetyl-4-deoxynivalenol 10V, Positive-QTOF	splash10-002r-0059000000-eec38a1db65e70327737	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Positive-QTOF	splash10-01tc-1794000000-273e4cf88f3e2fb17ab3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Positive-QTOF	splash10-03fr-3490000000-74e06a431273614da249	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 10V, Negative-QTOF	splash10-000i-3029000000-d44fae66185e84efff10	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Negative-QTOF	splash10-0a4i-9355000000-486ee4ce2d901d79ce4b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Negative-QTOF	splash10-0007-8900000000-70334a00b33bfad01a3e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 10V, Positive-QTOF	splash10-000i-0019000000-49357b54d509c0134c7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Positive-QTOF	splash10-00kb-0091000000-5d6ae125da6443e1ca3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Positive-QTOF	splash10-002f-9532000000-3d5c24c7f40c6a56e071	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 10V, Negative-QTOF	splash10-000i-1039000000-2c18ea36fa2131479078	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Negative-QTOF	splash10-0a4i-9032000000-fff6a0545ba4309b653e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Negative-QTOF	splash10-0596-9410000000-e71ae6b3f4dd216558ed	2021-09-23	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

FDB011482

KNApSAcK ID

Not Available

Chemspider ID

467346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135402018

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1680891

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 15-Acetyl-4-deoxynivalenol (HMDB0033444)

MOL for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

3D MOL for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

3D SDF for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

3D-SDF for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

PDB for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

3D PDB for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

SMILES for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

INCHI for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

Structure for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

3D Structure for HMDB0033444 (15-Acetyl-4-deoxynivalenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra