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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:13:21 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036159

Secondary Accession Numbers

HMDB36159

Metabolite Identification

Common Name

Toxin T2 tetrol

Description

T-2 Tetraol is a type-A trichothecene mycotoxin produced by different Fusarium species, including F. soprotrichioides, F. poae, and F. acuinatum that contaminate feedstuffs and cereal grains (PMID: 11843402 , 31683661 ). T-2 Tetraol shows the highest toxicity in animals compared to other trichothecenes. It contains a tetracyclic sesquiterpenoid 12,13-epoxytrichothec-9-ene ring which is responsible for the high toxicological activity (PMID: 12749813 ). In T-2 Tetraol, a carbonyl group at the C-8 position is substituted by an ester. T-2 Tetraol is resistant to light and temperature, but sensitive to strong acid or alkaline conditions. Some coexisting bacteria or fungi can detoxify T-2 Tetraol by altering its structure. It is associated with a wide range of effects in animals including weight loss, diarrhea, lethargy, low plasma glucose, decreases in blood cell and leukocyte count. damage to cartilaginous tissues, and induction of apoptosis (PMID: 21417259 ).

Structure

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

HMDB0036159
     RDKit          3D
Toxin T2 tetrol
 43 46  0  0  0  0  0  0  0  0999 V2000
    4.2201   -0.5731    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -0.2930    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.2773    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.0015    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.3883    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.0784    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.0094    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -2.2373    1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.9065   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -2.0665   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.2490   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.9501   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.0874   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -0.5614   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.7575   -2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.2358   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.0692   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    1.8898    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    1.1034    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.3728    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.4065    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -0.0002    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.2940   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.6589    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.2501    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -1.9816    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.4146    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.6761    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.1767    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.5730   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -2.8716   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    1.5143   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.2401   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.6464   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -0.5256   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    0.2181   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.7453   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    1.8134    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    1.8520   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.4407   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    1.3884    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    3.0124   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    3.0170    1.7924 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  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 21 19  1  0
 13  4  1  0
 19  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
M  END


  Mrv0541 09061400502D          

 21 24  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036159

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O

> <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

> <INCHI_KEY>
ZAXZBJSXSOISTF-UHFFFAOYSA-N

> <FORMULA>
C15H22O6

> <MOLECULAR_WEIGHT>
298.3316

> <EXACT_MASS>
298.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.83314767583139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]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>
72.3122

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036159
     RDKit          3D
Toxin T2 tetrol
 43 46  0  0  0  0  0  0  0  0999 V2000
    4.2201   -0.5731    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -0.2930    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.2773    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.0015    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.3883    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.0784    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.0094    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -2.2373    1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.9065   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -2.0665   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.2490   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.9501   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.0874   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -0.5614   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.7575   -2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.2358   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.0692   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    1.8898    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    1.1034    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.3728    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.4065    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -0.0002    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.2940   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.6589    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.2501    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -1.9816    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.4146    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.6761    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.1767    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.5730   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -2.8716   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    1.5143   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.2401   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.6464   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -0.5256   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    0.2181   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.7453   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    1.8134    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    1.8520   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.4407   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    1.3884    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    3.0124   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    3.0170    1.7924 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  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 21 19  1  0
 13  4  1  0
 19  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  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       8.235   2.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.947  -0.243   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.785   2.125   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.071   3.500   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    7    9                                                       
CONECT    4    8   14                                                       
CONECT    5   14   16                                                       
CONECT    6   15   20                                                       
CONECT    7    1    3    8                                                  
CONECT    8    4    7   17                                                  
CONECT    9    3   14   21                                                  
CONECT   10   11   12   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12   10   15   21                                                  
CONECT   13    2   11   14   15                                             
CONECT   14    4    5    9   13                                             
CONECT   15    6   12   13   20                                             
CONECT   16    5                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20    6   15                                                       
CONECT   21    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0258660
HETATM    1  C1  UNL     1       4.273   0.414  -0.200  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.803   0.413   0.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.965   1.105  -0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.530   1.022  -0.394  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.273   1.754  -1.227  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.590   1.682  -0.871  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.832   1.895   0.614  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.148   2.396   0.729  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.699   0.533   1.218  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.866   0.446   2.292  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.364  -0.426   0.087  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.905  -1.803   0.351  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.099  -0.424  -0.247  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.248  -1.157  -1.587  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.585  -1.122  -2.006  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.967  -1.130   0.732  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.190  -0.361   1.152  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.123  -1.241   1.687  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.076   0.260  -1.047  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.758  -0.244  -2.108  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.503   0.106  -0.923  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.591   1.445  -0.529  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.833   0.263   0.769  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.563  -0.345  -0.949  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.392   1.670  -1.543  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.427   1.466   0.635  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.205   2.393  -1.453  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.173   2.659   1.052  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.162   3.325   1.053  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.728   0.225   1.566  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.202  -0.191   2.969  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.388  -2.228  -0.567  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.723  -1.770   1.115  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.103  -2.466   0.730  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.021  -2.222  -1.456  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.361  -0.718  -2.377  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.871  -2.011  -2.364  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.347  -2.119   0.339  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.417  -1.399   1.660  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.887   0.353   1.930  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.822  -1.500   1.053  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.775  -1.331  -2.368  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.076   0.381  -2.960  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   17
CONECT    3    4   25
CONECT    4    5   13   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   11   30
CONECT   10   31
CONECT   11   12   13   19
CONECT   12   32   33   34
CONECT   13   14   16
CONECT   14   15   35   36
CONECT   15   37
CONECT   16   17   38   39
CONECT   17   18   40
CONECT   18   41
CONECT   19   20   21
CONECT   20   21   42   43
END

HMDB0036159
     RDKit          3D
Toxin T2 tetrol
 43 46  0  0  0  0  0  0  0  0999 V2000
    4.2201   -0.5731    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -0.2930    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.2773    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.0015    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.3883    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.0784    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.0094    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -2.2373    1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.9065   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -2.0665   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.2490   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.9501   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.0874   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -0.5614   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.7575   -2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.2358   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.0692   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    1.8898    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    1.1034    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.3728    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.4065    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -0.0002    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.2940   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.6589    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.2501    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -1.9816    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.4146    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.6761    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.1767    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.5730   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -2.8716   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    1.5143   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.2401   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.6464   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -0.5256   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    0.2181   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.7453   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    1.8134    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    1.8520   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.4407   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    1.3884    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    3.0124   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    3.0170    1.7924 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  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 21 19  1  0
 13  4  1  0
 19  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol	HMDB
T 2 Toxin tetraol	HMDB
T-2 Tetraol	HMDB
T-2 Tetraol toxin	HMDB
T-2 Tetrol	HMDB
T2 Tetrol	HMDB
Toxin T 2 tetraol	HMDB
Toxin T 4	HMDB

Chemical Formula

C₁₅H₂₂O₆

Average Molecular Weight

298.3316

Monoisotopic Molecular Weight

298.141638436

IUPAC Name

2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

Traditional Name

2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

CAS Registry Number

34114-99-3

SMILES

CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O

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

InChI Key

ZAXZBJSXSOISTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
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

Ontology

Physiological effect

Health effect

Digestive system disorder

Gastrointestinal disorder

Vomiting (HMDB: HMDB0036159)
Nausea (HMDB: HMDB0036159)

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0036159)

Nervous system disorder

Peripheral nervous system disorder

Sympathetic nervous system disorder

Visual system disorder

Blurred vision (HMDB: HMDB0036159)

Disposition

Biological location

Cell membrane (HMDB: HMDB0036159)

Cellular substructure

Extracellular (HMDB: HMDB0036159)
Cytoplasm (HMDB: HMDB0036159)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0036159)
Inhalation (HMDB: HMDB0036159)

Enteral

Ingestion (HMDB: HMDB0036159)

Source

Endogenous

Endogenous (HMDB: HMDB0036159)

Animal

Animal (HMDB: HMDB0036159)

Exogenous

Food

Food (HMDB: HMDB0036159)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036159)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036159)

Cellular process

Cell signaling (HMDB: HMDB0036159)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036159)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036159)

Nutrient

Nutrient (HMDB: HMDB0036159)

Environmental role

Environmental contaminant (HMDB: HMDB0036159)

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	63.7 g/L	ALOGPS
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	29.83 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]+	168.054	31661259
DarkChem	[M-H]-	162.106	31661259
DeepCCS	[M-2H]-	198.245	30932474
DeepCCS	[M+Na]+	173.59	30932474
AllCCS	[M+H]+	170.0	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.0	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Toxin T2 tetrol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O	3710.6	Standard polar	33892256
Toxin T2 tetrol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O	2423.2	Standard non polar	33892256
Toxin T2 tetrol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O	2542.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Toxin T2 tetrol,1TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO)CC1O)C31CO1	2561.5	Semi standard non polar	33892256
Toxin T2 tetrol,1TMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO)CC1O)C31CO1	2579.3	Semi standard non polar	33892256
Toxin T2 tetrol,1TMS,isomer #3	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C)CC1O)C31CO1	2529.1	Semi standard non polar	33892256
Toxin T2 tetrol,1TMS,isomer #4	CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O[Si](C)(C)C)C31CO1	2555.9	Semi standard non polar	33892256
Toxin T2 tetrol,2TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO)CC1O)C31CO1	2569.5	Semi standard non polar	33892256
Toxin T2 tetrol,2TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C)CC1O)C31CO1	2508.4	Semi standard non polar	33892256
Toxin T2 tetrol,2TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO)CC1O[Si](C)(C)C)C31CO1	2533.1	Semi standard non polar	33892256
Toxin T2 tetrol,2TMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1O)C31CO1	2525.4	Semi standard non polar	33892256
Toxin T2 tetrol,2TMS,isomer #5	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO)CC1O[Si](C)(C)C)C31CO1	2543.7	Semi standard non polar	33892256
Toxin T2 tetrol,2TMS,isomer #6	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C)CC1O[Si](C)(C)C)C31CO1	2508.3	Semi standard non polar	33892256
Toxin T2 tetrol,3TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1O)C31CO1	2520.0	Semi standard non polar	33892256
Toxin T2 tetrol,3TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO)CC1O[Si](C)(C)C)C31CO1	2507.0	Semi standard non polar	33892256
Toxin T2 tetrol,3TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C)CC1O[Si](C)(C)C)C31CO1	2507.1	Semi standard non polar	33892256
Toxin T2 tetrol,3TMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1O[Si](C)(C)C)C31CO1	2517.8	Semi standard non polar	33892256
Toxin T2 tetrol,4TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1O[Si](C)(C)C)C31CO1	2503.3	Semi standard non polar	33892256
Toxin T2 tetrol,1TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO)CC1O)C31CO1	2817.8	Semi standard non polar	33892256
Toxin T2 tetrol,1TBDMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1O)C31CO1	2829.2	Semi standard non polar	33892256
Toxin T2 tetrol,1TBDMS,isomer #3	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O)C31CO1	2788.1	Semi standard non polar	33892256
Toxin T2 tetrol,1TBDMS,isomer #4	CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O[Si](C)(C)C(C)(C)C)C31CO1	2799.4	Semi standard non polar	33892256
Toxin T2 tetrol,2TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1O)C31CO1	3053.4	Semi standard non polar	33892256
Toxin T2 tetrol,2TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O)C31CO1	2974.7	Semi standard non polar	33892256
Toxin T2 tetrol,2TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO)CC1O[Si](C)(C)C(C)(C)C)C31CO1	2987.0	Semi standard non polar	33892256
Toxin T2 tetrol,2TBDMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O)C31CO1	2987.2	Semi standard non polar	33892256
Toxin T2 tetrol,2TBDMS,isomer #5	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1O[Si](C)(C)C(C)(C)C)C31CO1	2990.7	Semi standard non polar	33892256
Toxin T2 tetrol,2TBDMS,isomer #6	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)C31CO1	2957.9	Semi standard non polar	33892256
Toxin T2 tetrol,3TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O)C31CO1	3190.1	Semi standard non polar	33892256
Toxin T2 tetrol,3TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1O[Si](C)(C)C(C)(C)C)C31CO1	3185.1	Semi standard non polar	33892256
Toxin T2 tetrol,3TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)C31CO1	3156.8	Semi standard non polar	33892256
Toxin T2 tetrol,3TBDMS,isomer #4	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)C31CO1	3153.0	Semi standard non polar	33892256
Toxin T2 tetrol,4TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)C31CO1	3362.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-1490000000-53ff096ff842ec5461be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (4 TMS) - 70eV, Positive	splash10-00di-6036790000-5989591fe12137f5e80a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin T2 tetrol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	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 - Toxin T2 tetrol 10V, Positive-QTOF	splash10-01qa-0090000000-88d5fcda3ac6c6546899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 20V, Positive-QTOF	splash10-03e9-0390000000-3cabb2a400b3ca722784	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 40V, Positive-QTOF	splash10-03dl-3970000000-ca01da90e3d464165a72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 10V, Negative-QTOF	splash10-0002-0090000000-4ac6f016b9a519007813	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 20V, Negative-QTOF	splash10-00mk-0390000000-57b74d14b67bf934051f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 40V, Negative-QTOF	splash10-0kxs-6900000000-7a4368167137d7db546d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 10V, Positive-QTOF	splash10-0002-0090000000-1c4d4ddbd271d5abc1e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 20V, Positive-QTOF	splash10-01pk-0090000000-0bc76e17dd1cb43969d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 40V, Positive-QTOF	splash10-014j-3090000000-4969053a42c29c98f036	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 10V, Negative-QTOF	splash10-0002-0090000000-9cd78077e53667444b46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 20V, Negative-QTOF	splash10-0002-0090000000-0018323fb1f4d2b47fa9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin T2 tetrol 40V, Negative-QTOF	splash10-00kb-1190000000-30dc506cb8dbff20176a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB015012

KNApSAcK ID

C00012637

Chemspider ID

521016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

599328

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Mateo JJ, Mateo R, Jimenez M: Accumulation of type A trichothecenes in maize, wheat and rice by Fusarium sporotrichioides isolates under diverse culture conditions. Int J Food Microbiol. 2002 Jan 30;72(1-2):115-23. doi: 10.1016/s0168-1605(01)00625-0. [PubMed:11843402 ]
Foroud NA, Baines D, Gagkaeva TY, Thakor N, Badea A, Steiner B, Burstmayr M, Burstmayr H: Trichothecenes in Cereal Grains - An Update. Toxins (Basel). 2019 Oct 31;11(11). pii: toxins11110634. doi: 10.3390/toxins11110634. [PubMed:31683661 ]
Sudakin DL: Trichothecenes in the environment: relevance to human health. Toxicol Lett. 2003 Jul 20;143(2):97-107. doi: 10.1016/s0378-4274(03)00116-4. [PubMed:12749813 ]
Li Y, Wang Z, Beier RC, Shen J, De Smet D, De Saeger S, Zhang S: T-2 toxin, a trichothecene mycotoxin: review of toxicity, metabolism, and analytical methods. J Agric Food Chem. 2011 Apr 27;59(8):3441-53. doi: 10.1021/jf200767q. Epub 2011 Mar 25. [PubMed:21417259 ]
(). 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 Toxin T2 tetrol (HMDB0036159)

MOL for HMDB0036159 (Toxin T2 tetrol)

3D MOL for HMDB0036159 (Toxin T2 tetrol)

3D SDF for HMDB0036159 (Toxin T2 tetrol)

3D-SDF for HMDB0036159 (Toxin T2 tetrol)

PDB for HMDB0036159 (Toxin T2 tetrol)

3D PDB for HMDB0036159 (Toxin T2 tetrol)

SMILES for HMDB0036159 (Toxin T2 tetrol)

INCHI for HMDB0036159 (Toxin T2 tetrol)

Structure for HMDB0036159 (Toxin T2 tetrol)

3D Structure for HMDB0036159 (Toxin T2 tetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra