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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:27:36 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039100

Secondary Accession Numbers

HMDB39100

Metabolite Identification

Common Name

4-Acetylzearalenone

Description

4-Acetylzearalenone belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Based on a literature review very few articles have been published on 4-Acetylzearalenone.

Structure

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


  Mrv0541 05061310512D          

 26 27  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0039100
     RDKit          3D
4-Acetylzearalenone
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.5168   -1.2317   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8201   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.5785    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.6981   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.3038   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0288   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.4894    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    2.8658    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    0.5523    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.8095    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -1.2060   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.9141    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -2.4259    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.0365   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.9576    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.9082   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -1.0307    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -1.5166    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    0.3592    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.1349   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.3701   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.9244    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    3.2750   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.1122    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    1.1912    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.9139    2.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502   -2.0863   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146   -0.4035   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -1.5671   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.7523   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    3.2745    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -2.2334   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -2.4956    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.2989    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.1208   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.7756   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -2.8823    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.1112    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.9739   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5769   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.8125    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.4891    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    2.1500   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.6286   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.4600   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    2.0934   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    2.2048    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.8930   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    3.2085   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    3.7789    0.5880 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 25  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END


  Mrv0541 05061310512D          

 26 27  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039100

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+

> <INCHI_KEY>
CTKJAUGEWDLMLQ-XBXARRHUSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82104540050851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.284991901666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.148668258878125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.372727898561732

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
97.49099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039100
     RDKit          3D
4-Acetylzearalenone
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.5168   -1.2317   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8201   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.5785    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.6981   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.3038   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0288   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.4894    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    2.8658    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    0.5523    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.8095    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -1.2060   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.9141    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -2.4259    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.0365   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.9576    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.9082   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -1.0307    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -1.5166    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    0.3592    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.1349   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.3701   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.9244    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    3.2750   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.1122    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    1.1912    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.9139    2.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502   -2.0863   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146   -0.4035   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -1.5671   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.7523   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    3.2745    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -2.2334   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -2.4956    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.2989    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.1208   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.7756   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -2.8823    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.1112    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.9739   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5769   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.8125    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.4891    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    2.1500   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.6286   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.4600   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    2.0934   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    2.2048    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.8930   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    3.2085   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    3.7789    0.5880 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 25  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.107  -8.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.860  -1.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.477  -1.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.997  -1.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.587  -2.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.327  -4.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.957  -6.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.628  -2.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.066  -1.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.806  -4.277   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.038  -2.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.189  -4.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.477  -6.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.969  -2.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.148  -3.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.176  -2.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.559  -2.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.299  -5.345   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.778  -4.918   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.888  -5.986   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.600  -3.636   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.656  -2.355   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.929  -6.840   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.518  -7.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.367  -5.559   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.449  -1.714   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   13                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10    6   16                                                       
CONECT   11   15   17                                                       
CONECT   12   17   18                                                       
CONECT   13    1    7   25                                                  
CONECT   14    2   21   26                                                  
CONECT   15    8   11   19                                                  
CONECT   16    9   10   22                                                  
CONECT   17   11   12   26                                                  
CONECT   18   12   19   23                                                  
CONECT   19   15   18   20                                                  
CONECT   20   19   24   25                                                  
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24   20                                                            
CONECT   25   13   20                                                       
CONECT   26   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039100
HETATM    1  C1  UNL     1       7.517  -1.232  -0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.172  -0.820  -0.286  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.063  -0.579   0.946  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.070  -0.698  -1.122  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.871  -0.304  -0.534  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.556   1.029  -0.442  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.388   1.489   0.126  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.169   2.866   0.178  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.456   0.552   0.643  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.742  -0.809   0.570  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.965  -1.206  -0.028  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.988  -1.914   1.127  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.183  -2.426   0.868  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.188  -2.036  -0.137  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.551  -1.958   0.495  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.695  -1.908  -0.458  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.758  -1.031   0.127  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.877  -1.517   0.294  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.437   0.359   0.477  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.129   1.135  -0.752  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.670   1.370  -1.013  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.905   1.924   0.148  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.399   3.275  -0.326  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.037   1.112   0.822  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.279   1.191   1.228  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.648   1.914   2.276  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.850  -2.086  -0.135  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.215  -0.403  -0.591  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.460  -1.567  -1.806  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.260   1.752  -0.835  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.356   3.275   0.568  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.277  -2.233  -0.103  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.547  -2.496   1.959  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.515  -3.299   1.495  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.825  -1.121  -0.604  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.282  -2.776  -0.968  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.613  -2.882   1.149  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.527  -1.111   1.213  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.083  -2.974  -0.531  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.406  -1.577  -1.466  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.394   0.812   0.897  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.713   0.489   1.300  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.618   2.150  -0.752  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.538   0.629  -1.656  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.226   0.460  -1.452  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.668   2.093  -1.894  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.714   2.205   0.904  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.267   3.893  -0.632  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.638   3.209  -1.105  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.989   3.779   0.588  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   30
CONECT    7    8    9    9
CONECT    8   31
CONECT    9   10   25
CONECT   10   11   11   12
CONECT   11   32
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   18   19
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   24   47
CONECT   23   48   49   50
CONECT   24   25
CONECT   25   26   26
END

HMDB0039100
     RDKit          3D
4-Acetylzearalenone
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.5168   -1.2317   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8201   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.5785    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.6981   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.3038   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0288   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.4894    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    2.8658    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    0.5523    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.8095    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -1.2060   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.9141    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -2.4259    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.0365   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.9576    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.9082   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -1.0307    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -1.5166    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    0.3592    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.1349   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.3701   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.9244    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    3.2750   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.1122    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    1.1912    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.9139    2.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502   -2.0863   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146   -0.4035   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -1.5671   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.7523   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    3.2745    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -2.2334   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -2.4956    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.2989    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.1208   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.7756   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -2.8823    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.1112    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.9739   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5769   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.8125    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.4891    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    2.1500   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.6286   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.4600   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    2.0934   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    2.2048    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.8930   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    3.2085   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    3.7789    0.5880 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 25  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetic acid	HMDB

Chemical Formula

C₂₀H₂₄O₆

Average Molecular Weight

360.401

Monoisotopic Molecular Weight

360.1572885

IUPAC Name

16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetate

Traditional Name

16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl acetate

CAS Registry Number

119950-10-6

SMILES

CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+

InChI Key

CTKJAUGEWDLMLQ-XBXARRHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Zearalenones

Direct Parent

Zearalenones

Alternative Parents

Substituents

Zearalenone-skeleton
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB39100)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.015 g/L	ALOGPS
logP	3.4	ALOGPS
logP	4.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.49 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	186.569	30932474
DeepCCS	[M-H]-	183.649	30932474
DeepCCS	[M-2H]-	219.086	30932474
DeepCCS	[M+Na]+	195.376	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	193.7	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.	8.54 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2335 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3125.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	427.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	874.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	872.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1639.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	578.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1797.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	347.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetylzearalenone	CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1	3883.3	Standard polar	33892256
4-Acetylzearalenone	CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1	2853.4	Standard non polar	33892256
4-Acetylzearalenone	CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1	2826.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Acetylzearalenone,1TMS,isomer #1	CC(=O)OC1=CC2=C(C(=O)OC(C)CCCC(=O)CCC/C=C/2)C(O[Si](C)(C)C)=C1	2972.8	Semi standard non polar	33892256
4-Acetylzearalenone,1TMS,isomer #2	CC(=O)OC1=CC(O)=C2C(=O)OC(C)CCCC(O[Si](C)(C)C)=CCC/C=C/C2=C1	2971.0	Semi standard non polar	33892256
4-Acetylzearalenone,1TMS,isomer #3	CC(=O)OC1=CC(O)=C2C(=O)OC(C)CCC=C(O[Si](C)(C)C)CCC/C=C/C2=C1	2970.6	Semi standard non polar	33892256
4-Acetylzearalenone,2TMS,isomer #1	CC(=O)OC1=CC2=C(C(=O)OC(C)CCCC(O[Si](C)(C)C)=CCC/C=C/2)C(O[Si](C)(C)C)=C1	2996.7	Semi standard non polar	33892256
4-Acetylzearalenone,2TMS,isomer #1	CC(=O)OC1=CC2=C(C(=O)OC(C)CCCC(O[Si](C)(C)C)=CCC/C=C/2)C(O[Si](C)(C)C)=C1	2833.3	Standard non polar	33892256
4-Acetylzearalenone,2TMS,isomer #2	CC(=O)OC1=CC2=C(C(=O)OC(C)CCC=C(O[Si](C)(C)C)CCC/C=C/2)C(O[Si](C)(C)C)=C1	2990.3	Semi standard non polar	33892256
4-Acetylzearalenone,2TMS,isomer #2	CC(=O)OC1=CC2=C(C(=O)OC(C)CCC=C(O[Si](C)(C)C)CCC/C=C/2)C(O[Si](C)(C)C)=C1	2828.4	Standard non polar	33892256
4-Acetylzearalenone,1TBDMS,isomer #1	CC(=O)OC1=CC2=C(C(=O)OC(C)CCCC(=O)CCC/C=C/2)C(O[Si](C)(C)C(C)(C)C)=C1	3192.8	Semi standard non polar	33892256
4-Acetylzearalenone,1TBDMS,isomer #2	CC(=O)OC1=CC(O)=C2C(=O)OC(C)CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=C1	3190.9	Semi standard non polar	33892256
4-Acetylzearalenone,1TBDMS,isomer #3	CC(=O)OC1=CC(O)=C2C(=O)OC(C)CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=C1	3191.8	Semi standard non polar	33892256
4-Acetylzearalenone,2TBDMS,isomer #1	CC(=O)OC1=CC2=C(C(=O)OC(C)CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/2)C(O[Si](C)(C)C(C)(C)C)=C1	3447.8	Semi standard non polar	33892256
4-Acetylzearalenone,2TBDMS,isomer #1	CC(=O)OC1=CC2=C(C(=O)OC(C)CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/2)C(O[Si](C)(C)C(C)(C)C)=C1	3182.6	Standard non polar	33892256
4-Acetylzearalenone,2TBDMS,isomer #2	CC(=O)OC1=CC2=C(C(=O)OC(C)CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/2)C(O[Si](C)(C)C(C)(C)C)=C1	3439.5	Semi standard non polar	33892256
4-Acetylzearalenone,2TBDMS,isomer #2	CC(=O)OC1=CC2=C(C(=O)OC(C)CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/2)C(O[Si](C)(C)C(C)(C)C)=C1	3181.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetylzearalenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-2039000000-0a42b22bd89c3611f6f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetylzearalenone GC-MS (1 TMS) - 70eV, Positive	splash10-00mo-4109100000-d202709fb00ec5fb889e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetylzearalenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 10V, Positive-QTOF	splash10-03di-1019000000-b8b5bb2fd3813d12e74f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 20V, Positive-QTOF	splash10-0gb9-4329000000-35e91fba12f9de53c5dd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 40V, Positive-QTOF	splash10-0002-9350000000-d34bc512c44498c77e6f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 10V, Negative-QTOF	splash10-0a4i-1019000000-e8b1898738e675ee26f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 20V, Negative-QTOF	splash10-0aor-2029000000-0d3b84ee40b8dbda7697	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 40V, Negative-QTOF	splash10-0bt9-4091000000-c2f3f7b4c277c80d4414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 10V, Positive-QTOF	splash10-0006-0009000000-b185a141d3d9b9411e9e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 20V, Positive-QTOF	splash10-0006-0009000000-cef39f9be2d36c15fe75	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 40V, Positive-QTOF	splash10-001i-1092000000-0d670cfe1dcee5237c70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 10V, Negative-QTOF	splash10-0aor-6009000000-2c4ef646d53a7282519e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 20V, Negative-QTOF	splash10-0a4i-9001000000-7533e63ad9919b090d2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetylzearalenone 40V, Negative-QTOF	splash10-0a4l-9020000000-1cc60a1687a108df3849	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018604

KNApSAcK ID

C00053957

Chemspider ID

35014746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14213485

PDB ID

Not Available

ChEBI ID

175631

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Acetylzearalenone (HMDB0039100)

MOL for HMDB0039100 (4-Acetylzearalenone)

3D MOL for HMDB0039100 (4-Acetylzearalenone)

3D SDF for HMDB0039100 (4-Acetylzearalenone)

3D-SDF for HMDB0039100 (4-Acetylzearalenone)

PDB for HMDB0039100 (4-Acetylzearalenone)

3D PDB for HMDB0039100 (4-Acetylzearalenone)

SMILES for HMDB0039100 (4-Acetylzearalenone)

INCHI for HMDB0039100 (4-Acetylzearalenone)

Structure for HMDB0039100 (4-Acetylzearalenone)

3D Structure for HMDB0039100 (4-Acetylzearalenone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra