NP-MRD: Showing NP-Card for 12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol (NP0059142)

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Record Information

Version

2.0

Created at

2022-04-28 04:25:00 UTC

Updated at

2022-04-28 04:25:00 UTC

NP-MRD ID

NP0059142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol

Description

T-2 Tetraol 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. 12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol is found in Fusarium acuminatum, Fusarium heterosporum, Fusarium poae, Fusarium pode and Fusarium sporotrichioides. 12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol was first documented in 2018 (PMID: 29294345). Based on a literature review a small amount of articles have been published on T-2 Tetraol (PMID: 33615927) (PMID: 33359025) (PMID: 32990831) (PMID: 32217092).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.1367    0.9134   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.5644   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    1.5047   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.2357   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3136    1.2286   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.8114   -1.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4092    1.5171   -0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1552    2.8616   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    0.7571    0.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528    0.2685    1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.4484    0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5525   -1.6110    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -0.6043   -0.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0003   -1.7374   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -1.0846   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.1063    0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8295    0.0436    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.1067    2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.1332   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.8947   -0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1845   -1.5411    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.8604   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.9204   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.1043   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    2.5361   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    2.0570    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    0.9155   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.3418   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    3.2871    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    1.3810    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    0.9357    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.4895    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -1.3085    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.8976    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -2.7539   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -1.7592   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    0.8218    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.4091    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.9073    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -2.1685   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -1.1111   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -1.3181   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.2952    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 16  4  1  0
 13  6  1  0
 13 15  1  1
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  1
  6 27  1  6
  7 28  1  6
  8 29  1  0
  9 30  1  1
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  6
 21 43  1  0
M  END


  Mrv1652304282206252D          

 21 24  0  0  1  0            999 V2000
    3.3584    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8566    1.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6290    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7680    0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    2.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5184    1.4425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0006    0.6177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2373    0.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0061    1.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1923    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -0.2774    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 12 17  1  6  0  0  0
 11 18  1  1  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
  2 20  1  1  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]33CO3)[C@@]2(CO)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1

> <INCHI_KEY>
ZAXZBJSXSOISTF-LYFQSNBGSA-N

> <FORMULA>
C15H22O6

> <MOLECULAR_WEIGHT>
298.335

> <EXACT_MASS>
298.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.81685829033094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-ene-4',10',11'-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.736062282333334

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18423830537693

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961030883549615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8036082485460163

> <JCHEM_POLAR_SURFACE_AREA>
102.68

> <JCHEM_REFRACTIVITY>
72.31219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-ene-4',10',11'-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.269   0.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.080   1.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.332   3.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.774   3.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.963   2.984   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.711   1.465   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.900   0.487   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.405   3.525   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.302   4.567   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.765   4.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.834   2.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.734   1.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   1.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.878   3.216   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.359   3.468   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.165   0.707   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.826  -0.384   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.770   1.580   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.338   3.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.941   0.369   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.200  -0.518   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12   20                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   18   19                                             
CONECT   12   11    2   13   17                                             
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   11   19                                                       
CONECT   19   18   11                                                       
CONECT   20    2   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₆

Average Mass

298.3350 Da

Monoisotopic Mass

298.14164 Da

IUPAC Name

(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-ene-4',10',11'-triol

Traditional Name

(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-ene-4',10',11'-triol

CAS Registry Number

Not Available

SMILES

CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]33CO3)[C@@]2(CO)C[C@@H]1O

InChI Identifier

InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1

InChI Key

ZAXZBJSXSOISTF-LYFQSNBGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fusarium acuminatum	LOTUS Database	35616633
Fusarium heterosporum	LOTUS Database	35616633
Fusarium poae	Fungi	KNApSAcK
Fusarium pode	Fungi	KNApSAcK
Fusarium sporotrichioides	Fungi	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.31 m³·mol⁻¹	ChemAxon
Polarizability	29.82 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00012637

Chemspider ID

8079985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9904331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ulrich S, Gottschalk C, Biermaier B, Bahlinger E, Twaruzek M, Asmussen S, Schollenberger M, Valenta H, Ebel F, Danicke S: Occurrence of type A, B and D trichothecenes, zearalenone and stachybotrylactam in straw. Arch Anim Nutr. 2021 Apr;75(2):105-120. doi: 10.1080/1745039X.2021.1877075. Epub 2021 Feb 21. [PubMed:33615927 ]
Taroncher M, Rodriguez-Carrasco Y, Ruiz MJ: Interactions between T-2 toxin and its metabolites in HepG2 cells and in silico approach. Food Chem Toxicol. 2021 Feb;148:111942. doi: 10.1016/j.fct.2020.111942. Epub 2020 Dec 28. [PubMed:33359025 ]
Piacenza N, Kaltner F, Maul R, Gareis M, Schwaiger K, Gottschalk C: Distribution of T-2 toxin and HT-2 toxin during experimental feeding of yellow mealworm (Tenebrio molitor). Mycotoxin Res. 2021 Feb;37(1):11-21. doi: 10.1007/s12550-020-00411-x. Epub 2020 Sep 29. [PubMed:32990831 ]
Ling A, Sun L, Guo W, Sun S, Yang J, Zhao Z: Individual and combined cytotoxic effects of T-2 toxin and its four metabolites on porcine Leydig cells. Food Chem Toxicol. 2020 May;139:111277. doi: 10.1016/j.fct.2020.111277. Epub 2020 Mar 23. [PubMed:32217092 ]
Gao X, Mu P, Wen J, Sun Y, Chen Q, Deng Y: Detoxification of trichothecene mycotoxins by a novel bacterium, Eggerthella sp. DII-9. Food Chem Toxicol. 2018 Feb;112:310-319. doi: 10.1016/j.fct.2017.12.066. Epub 2017 Dec 30. [PubMed:29294345 ]

Showing NP-Card for 12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol (NP0059142)

MOL for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

3D MOL for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

3D SDF for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

3D-SDF for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

PDB for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

3D PDB for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

SMILES for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

INCHI for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

Structure for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)

3D Structure for NP0059142 (12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol)