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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:20 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032864

Secondary Accession Numbers

HMDB32864

Metabolite Identification

Common Name

Mycotoxin T 2

Description

Mycotoxin T 2 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Mycotoxin T 2 has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make mycotoxin T 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mycotoxin T 2.

Structure

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

HMDB0032864
     RDKit          3D
Mycotoxin T 2
 47 48  0  0  0  0  0  0  0  0999 V2000
    5.1680    1.2820    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.4337    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6785    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.5872   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.5885   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.7334   -1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -1.5869   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -1.2389   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.0196   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.7003    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5909   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.2720   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.1275   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.2318   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    1.5768    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    3.0804    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.9339    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    1.2553    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -0.5777    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.7681    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -0.9213   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.2884   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.7993   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -1.1250   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.1404    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.6256    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.6189    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.0409    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    1.0820    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -2.6726   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.8071   -2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.5424   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.1011    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.5386    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.3072   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.1821    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    3.4856   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    3.4683   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    3.4048    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.1410    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.2157    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -1.1491    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.2273    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -0.5827   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -2.8261   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.7283   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.2902   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 24  8  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

  Mrv0541 02241210072D          

 24 25  0  0  0  0            999 V2000
   -2.1579    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    3.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -2.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -3.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032864

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)

> <INCHI_KEY>
UNNZZQOFLFJJJZ-UHFFFAOYSA-N

> <FORMULA>
C16H23NO7

> <MOLECULAR_WEIGHT>
341.3563

> <EXACT_MASS>
341.147452095

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42666837963944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3692364973333329

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20941045192837

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20621820520545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840474

> <JCHEM_POLAR_SURFACE_AREA>
117.48000000000002

> <JCHEM_REFRACTIVITY>
82.929

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032864
     RDKit          3D
Mycotoxin T 2
 47 48  0  0  0  0  0  0  0  0999 V2000
    5.1680    1.2820    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.4337    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6785    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.5872   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.5885   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.7334   -1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -1.5869   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -1.2389   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.0196   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.7003    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5909   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.2720   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.1275   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.2318   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    1.5768    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    3.0804    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.9339    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    1.2553    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -0.5777    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.7681    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -0.9213   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.2884   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.7993   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -1.1250   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.1404    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.6256    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.6189    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.0409    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    1.0820    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -2.6726   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.8071   -2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.5424   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.1011    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.5386    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.3072   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.1821    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    3.4856   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    3.4683   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    3.4048    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.1410    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.2157    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -1.1491    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.2273    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -0.5827   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -2.8261   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.7283   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.2902   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 24  8  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.028   2.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.028   1.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.695   0.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.364   1.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.364   2.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.695   3.490   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.695  -1.131   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.695   5.031   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.333   5.755   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.002   4.980   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.359   5.704   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.033   3.438   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.695   4.933   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.028   5.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.359  -1.902   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.359  -3.443   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.026  -4.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.305  -3.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.305  -1.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.026  -1.134   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.026   0.407   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.641  -1.131   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.641  -4.214   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.026  -5.755   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3   15                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032864
HETATM    1  C1  UNL     1       5.168   1.282   2.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.242   0.434   1.365  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.728  -0.679   0.701  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.822  -0.587  -0.367  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.494   0.589  -0.697  1.00  0.00           O  
HETATM    6  N1  UNL     1       4.318  -1.733  -1.020  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.392  -1.587  -2.109  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.031  -1.239  -1.631  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.726  -1.020  -0.309  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.480  -0.700   0.142  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.553  -0.591  -0.818  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.796  -0.272  -0.369  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.920  -0.128  -1.159  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.319   1.232  -1.070  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.263   1.577   0.265  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.297   3.080   0.391  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.473   0.934   0.933  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.561   1.255   2.281  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.219  -0.578   0.863  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.963  -0.768   1.467  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.098  -0.921  -0.600  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.848  -2.288  -0.743  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.299  -0.799  -2.141  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.006  -1.125  -2.539  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.858   2.140   1.418  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.500   1.626   3.025  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.275   0.619   2.184  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.878   0.041   2.207  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.882   1.082   0.768  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.612  -2.673  -0.720  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.707  -0.807  -2.836  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.336  -2.542  -2.678  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.515  -1.101   0.442  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.288  -0.539   1.176  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.793  -0.307  -2.227  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.370   1.182   0.788  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.239   3.486  -0.017  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.471   3.468  -0.247  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.081   3.405   1.417  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.412   1.141   0.385  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.745   2.216   2.418  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.017  -1.149   1.370  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.024  -1.227   2.328  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.994  -0.583  -1.136  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.658  -2.826  -0.652  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.049  -0.728  -2.905  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.206  -1.290  -3.593  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9    9   24
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   23
CONECT   12   13
CONECT   13   14   21   35
CONECT   14   15
CONECT   15   16   17   36
CONECT   16   37   38   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43
CONECT   21   22   44
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   47
END

HMDB0032864
     RDKit          3D
Mycotoxin T 2
 47 48  0  0  0  0  0  0  0  0999 V2000
    5.1680    1.2820    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.4337    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6785    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.5872   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.5885   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.7334   -1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -1.5869   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -1.2389   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.0196   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.7003    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5909   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.2720   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.1275   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.2318   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    1.5768    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    3.0804    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.9339    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    1.2553    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -0.5777    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.7681    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -0.9213   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.2884   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.7993   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -1.1250   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.1404    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.6256    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.6189    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.0409    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    1.0820    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -2.6726   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.8071   -2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.5424   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.1011    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.5386    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.3072   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.1821    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    3.4856   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    3.4683   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    3.4048    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.1410    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.2157    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -1.1491    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.2273    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -0.5827   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -2.8261   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.7283   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.2902   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 24  8  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarboximidate	HMDB

Chemical Formula

C₁₆H₂₃NO₇

Average Molecular Weight

341.3563

Monoisotopic Molecular Weight

341.147452095

IUPAC Name

ethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate

Traditional Name

ethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate

CAS Registry Number

208346-80-9

SMILES

CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)

InChI Key

UNNZZQOFLFJJJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carbamic acid ester
Carbonic acid derivative
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032864)
Cytoplasm (HMDB: HMDB0032864)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032864)

Source

Exogenous

Exogenous (HMDB: HMDB0032864)

Food

Food (HMDB: HMDB0032864)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0032864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032864)

Environmental role

Environmental contaminant (HMDB: HMDB0032864)

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	9.54 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.37	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.93 m³·mol⁻¹	ChemAxon
Polarizability	35.43 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
DarkChem	[M+H]+	181.662	31661259
DarkChem	[M-H]-	177.847	31661259
DeepCCS	[M+H]+	178.409	30932474
DeepCCS	[M-H]-	176.051	30932474
DeepCCS	[M-2H]-	209.256	30932474
DeepCCS	[M+Na]+	184.502	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mycotoxin T 2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	3575.5	Standard polar	33892256
Mycotoxin T 2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	2785.7	Standard non polar	33892256
Mycotoxin T 2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	2843.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mycotoxin T 2,1TMS,isomer #1	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2821.3	Semi standard non polar	33892256
Mycotoxin T 2,1TMS,isomer #2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2799.7	Semi standard non polar	33892256
Mycotoxin T 2,1TMS,isomer #3	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2786.1	Semi standard non polar	33892256
Mycotoxin T 2,1TMS,isomer #4	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1)[Si](C)(C)C	2790.6	Semi standard non polar	33892256
Mycotoxin T 2,2TMS,isomer #1	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2811.5	Semi standard non polar	33892256
Mycotoxin T 2,2TMS,isomer #2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2811.2	Semi standard non polar	33892256
Mycotoxin T 2,2TMS,isomer #3	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C	2759.5	Semi standard non polar	33892256
Mycotoxin T 2,2TMS,isomer #4	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2793.0	Semi standard non polar	33892256
Mycotoxin T 2,2TMS,isomer #5	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	2749.6	Semi standard non polar	33892256
Mycotoxin T 2,2TMS,isomer #6	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2748.1	Semi standard non polar	33892256
Mycotoxin T 2,3TMS,isomer #1	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2812.3	Semi standard non polar	33892256
Mycotoxin T 2,3TMS,isomer #2	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	2777.6	Semi standard non polar	33892256
Mycotoxin T 2,3TMS,isomer #3	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2778.9	Semi standard non polar	33892256
Mycotoxin T 2,3TMS,isomer #4	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2771.1	Semi standard non polar	33892256
Mycotoxin T 2,4TMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2825.0	Semi standard non polar	33892256
Mycotoxin T 2,4TMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2658.0	Standard non polar	33892256
Mycotoxin T 2,1TBDMS,isomer #1	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3076.1	Semi standard non polar	33892256
Mycotoxin T 2,1TBDMS,isomer #2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3047.2	Semi standard non polar	33892256
Mycotoxin T 2,1TBDMS,isomer #3	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3045.7	Semi standard non polar	33892256
Mycotoxin T 2,1TBDMS,isomer #4	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	3077.1	Semi standard non polar	33892256
Mycotoxin T 2,2TBDMS,isomer #1	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3282.0	Semi standard non polar	33892256
Mycotoxin T 2,2TBDMS,isomer #2	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3278.3	Semi standard non polar	33892256
Mycotoxin T 2,2TBDMS,isomer #3	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	3265.1	Semi standard non polar	33892256
Mycotoxin T 2,2TBDMS,isomer #4	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3264.2	Semi standard non polar	33892256
Mycotoxin T 2,2TBDMS,isomer #5	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	3237.0	Semi standard non polar	33892256
Mycotoxin T 2,2TBDMS,isomer #6	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3246.9	Semi standard non polar	33892256
Mycotoxin T 2,3TBDMS,isomer #1	CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3459.2	Semi standard non polar	33892256
Mycotoxin T 2,3TBDMS,isomer #2	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	3453.6	Semi standard non polar	33892256
Mycotoxin T 2,3TBDMS,isomer #3	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3444.4	Semi standard non polar	33892256
Mycotoxin T 2,3TBDMS,isomer #4	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3438.6	Semi standard non polar	33892256
Mycotoxin T 2,4TBDMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3622.8	Semi standard non polar	33892256
Mycotoxin T 2,4TBDMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3357.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mycotoxin T 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bb-9363000000-f308297f164d99f4da6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycotoxin T 2 GC-MS (3 TMS) - 70eV, Positive	splash10-0006-4412490000-c78b3eae24936cd3d754	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycotoxin T 2 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 - Mycotoxin T 2 10V, Positive-QTOF	splash10-006t-1953000000-a19d0f9053f67994e6b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Positive-QTOF	splash10-01ba-1910000000-6d9e8b9eb79e96abea4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Positive-QTOF	splash10-00di-1900000000-223022e066d813c9b8eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Negative-QTOF	splash10-0006-7693000000-121d362d8a36b2240ada	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Negative-QTOF	splash10-0006-9720000000-258c1ad74a303c9141f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Negative-QTOF	splash10-00dj-7900000000-fe16ce67e9238ed23392	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Negative-QTOF	splash10-0006-1129000000-7a32cd62d1f011eb2343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Negative-QTOF	splash10-0006-4951000000-6e574711fe83886e20b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Negative-QTOF	splash10-00dj-0900000000-fb5b401938843f2b6aa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Positive-QTOF	splash10-0zfu-0965000000-03e880a441ad2e79fe24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Positive-QTOF	splash10-0aor-0900000000-42fbed1350f141f7605f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Positive-QTOF	splash10-0a4i-1900000000-33c6bdfddcead91b2072	2021-09-23	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

FDB010842

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

T-2 mycotoxin

METLIN ID

Not Available

PubChem Compound

131751337

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

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

Showing metabocard for Mycotoxin T 2 (HMDB0032864)

MOL for HMDB0032864 (Mycotoxin T 2)

3D MOL for HMDB0032864 (Mycotoxin T 2)

3D SDF for HMDB0032864 (Mycotoxin T 2)

3D-SDF for HMDB0032864 (Mycotoxin T 2)

PDB for HMDB0032864 (Mycotoxin T 2)

3D PDB for HMDB0032864 (Mycotoxin T 2)

SMILES for HMDB0032864 (Mycotoxin T 2)

INCHI for HMDB0032864 (Mycotoxin T 2)

Structure for HMDB0032864 (Mycotoxin T 2)

3D Structure for HMDB0032864 (Mycotoxin T 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra