NP-MRD: Showing NP-Card for 5e-7-oxozeaenol (NP0241089)

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Record Information

Version

2.0

Created at

2022-09-07 01:04:23 UTC

Updated at

2022-09-07 01:04:23 UTC

NP-MRD ID

NP0241089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5e-7-oxozeaenol

Description

5E-7-oxozeaenol, also known as LL-Z1640-1 or F152A1 compound, belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. 5E-7-oxozeaenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 5e-7-oxozeaenol is found in Curvularia lunata and Curvularia portulacae. 5e-7-oxozeaenol was first documented in 2011 (PMID: 21513293). Based on a literature review very few articles have been published on 5E-7-oxozeaenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203042D          

 26 27  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2307   -2.5302    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -1.1336    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.6125    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    0.7255    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.2455   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    2.6240   -0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.4644   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.8794   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.3827    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -1.9022   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.0574   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -1.2019   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -1.9401    0.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2623   -2.2983   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -1.0643    1.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1058   -2.0066    2.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -0.1837    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -0.1271    2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.5973    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    1.5705   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    2.0776    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    2.5130   -0.6467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6035    3.4761   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.5495   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.2530   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    1.7733   -2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -2.8045    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -3.1294    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658   -2.8549    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    1.3820    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    3.1770   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -2.4613    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.7648   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.9470   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.6903   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -0.4896    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -2.9010    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -2.3642   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -0.5310    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -2.3949    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    0.3688   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    2.0857   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    3.0360    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.4803    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.1511   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    2.9280   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    3.9290   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    4.2452   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  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
  9  3  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  1
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END


  Mrv1652309072203042D          

 26 27  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0241089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=C1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C\C[C@H](C)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1

> <INCHI_KEY>
NEQZWEXWOFPKOT-ULSULSEOSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12260698400175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <JCHEM_LOGP>
2.571913623666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420991135190835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592829136281829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2531687003337586

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.76880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    7   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2E,5S,6S,8E,11S)-5,6,15-Trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,8,14,16-pentaene-7,13-dione	ChEBI
LL-Z1640-1	ChEBI
8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-benzo(c)(1)oxacyclotetradecine-1,7(8H)-dione	MeSH
F152a1 Compound	MeSH

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=C1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C\C[C@H](C)OC2=O

InChI Identifier

InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1

InChI Key

NEQZWEXWOFPKOT-ULSULSEOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Curvularia lunata	LOTUS Database	35616633
Curvularia portulacae	LOTUS Database	35616633

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
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous acid
1,2-diol
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:67558 )
secondary alcohol (CHEBI:67558 )
phenols (CHEBI:67558 )
macrolide (CHEBI:67558 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7974826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799061

PDB ID

Not Available

ChEBI ID

67558

Good Scents ID

Not Available

References

General References

Ayers S, Graf TN, Adcock AF, Kroll DJ, Matthew S, Carcache de Blanco EJ, Shen Q, Swanson SM, Wani MC, Pearce CJ, Oberlies NH: Resorcylic acid lactones with cytotoxic and NF-kappaB inhibitory activities and their structure-activity relationships. J Nat Prod. 2011 May 27;74(5):1126-31. doi: 10.1021/np200062x. Epub 2011 Apr 22. [PubMed:21513293 ]
LOTUS database [Link]

Showing NP-Card for 5e-7-oxozeaenol (NP0241089)

MOL for NP0241089 (5e-7-oxozeaenol)

3D MOL for NP0241089 (5e-7-oxozeaenol)

3D SDF for NP0241089 (5e-7-oxozeaenol)

3D-SDF for NP0241089 (5e-7-oxozeaenol)

PDB for NP0241089 (5e-7-oxozeaenol)

3D PDB for NP0241089 (5e-7-oxozeaenol)

SMILES for NP0241089 (5e-7-oxozeaenol)

INCHI for NP0241089 (5e-7-oxozeaenol)

Structure for NP0241089 (5e-7-oxozeaenol)

3D Structure for NP0241089 (5e-7-oxozeaenol)