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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:07 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033164

Secondary Accession Numbers

HMDB33164

Metabolite Identification

Common Name

Acetyl-T2 Toxin

Description

Acetyl-T2 Toxin, also known as 3-acetyl T-2 or acetyl-T-2-toxin, 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. Acetyl-T2 Toxin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306572D          

 36 39  0  0  0  0            999 V2000
    6.8525    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2749   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 35 20  1  0  0  0  0
 36 19  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0033164
     RDKit          3D
Acetyl-T2 Toxin
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.1458   -3.3338    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -1.8766    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8958   -0.2155   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0140   -0.1896   -3.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0018    2.6311   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    2.4278   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.6728   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2147    0.1201   -3.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.6477    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6186   -1.4053   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv0541 05061306572D          

 36 39  0  0  0  0            999 V2000
    6.8525    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32 12  1  0  0  0  0
 32 26  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34 17  1  0  0  0  0
 34 22  1  0  0  0  0
 35 18  1  0  0  0  0
 35 20  1  0  0  0  0
 36 19  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033164

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3

> <INCHI_KEY>
NOTOVTQRFFVBSB-UHFFFAOYSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.558

> <EXACT_MASS>
508.230847372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.407343703622224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.4605629673333345

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9304723956594096

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000002

> <JCHEM_REFRACTIVITY>
122.69469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033164
     RDKit          3D
Acetyl-T2 Toxin
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.1458   -3.3338    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -1.8766    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -1.0762    3.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.3264    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    0.0722    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2495   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.3123   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.4925   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.2155   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -0.5516   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.1896   -3.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.2936   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.4856   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    0.8438   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.3073    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    1.8665   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    2.6311   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    2.4278   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.6728   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    2.2134   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5980   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    0.9343   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.7718    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    1.9440    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652    2.9394    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    1.2121    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -0.0194    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -1.1754    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -1.4677    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -2.6475    3.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.6814    3.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.4044   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.8881   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.2945   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -0.3285   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.1201   -3.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.6477    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -3.9343    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -3.5308    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.5751    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.4723    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.3342   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.4195   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.6325   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -2.2710   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.5341   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -1.0494   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.1210   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    0.8728   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.6583   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.7489    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -0.8152    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -0.8538    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    3.6864   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    2.5713   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.2177   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    3.4477   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    1.7055   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    2.2660   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    0.3206   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    2.6318    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529    3.2271    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    3.8959    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.4910    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -2.3071    4.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -3.2013    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -3.3370    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.2201   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -2.3305   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -2.3454    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    0.2917   -3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -1.4053   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 19  6  1  0
 34 21  1  0
 32  6  1  0
 36 34  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 35 71  1  0
 35 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.791   1.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.861  -1.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.123   3.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.514  -4.689   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.766  -5.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.796   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.161   0.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.605   0.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.380  -3.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.975  -0.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.627   4.238   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.715  -2.144   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.379  -5.914   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.231  -1.648   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7   24                                                            
CONECT    8   13   20                                                       
CONECT    9   14   19                                                       
CONECT   10   18   25                                                       
CONECT   11   25   31                                                       
CONECT   12   26   32                                                       
CONECT   13    1    2    8                                                  
CONECT   14    3    9   18                                                  
CONECT   15    4   27   31                                                  
CONECT   16    5   28   33                                                  
CONECT   17    6   29   34                                                  
CONECT   18   10   14   35                                                  
CONECT   19    9   25   36                                                  
CONECT   20    8   30   35                                                  
CONECT   21   22   23   33                                                  
CONECT   22   21   24   34                                                  
CONECT   23   21   26   36                                                  
CONECT   24    7   22   25   26                                             
CONECT   25   10   11   19   24                                             
CONECT   26   12   23   24   32                                             
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   20                                                            
CONECT   31   11   15                                                       
CONECT   32   12   26                                                       
CONECT   33   16   21                                                       
CONECT   34   17   22                                                       
CONECT   35   18   20                                                       
CONECT   36   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0033164
HETATM    1  C1  UNL     1       1.146  -3.334   2.319  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.947  -1.877   2.124  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.311  -1.076   3.043  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.385  -1.326   0.995  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.187   0.072   0.796  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.436   0.250  -0.527  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.510  -0.312  -1.566  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.761   0.492  -1.687  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.896  -0.215  -1.201  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.000  -0.552  -1.925  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.014  -0.190  -3.132  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.160  -1.294  -1.419  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.865  -0.486  -0.373  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.329   0.844  -0.911  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.995  -0.307   0.848  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.703   1.867  -1.141  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.002   2.631  -0.991  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.559   2.428  -0.800  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.669   1.673  -0.969  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.822   2.213  -0.444  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.894   1.598  -1.132  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.729   0.934  -0.026  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.332   1.772   0.836  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.669   1.944   1.103  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.065   2.939   2.104  1.00  0.00           C  
HETATM   26  O7  UNL     1      -6.447   1.212   0.446  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.700  -0.019   0.524  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.323  -1.175   1.099  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.228  -1.468   2.450  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.851  -2.648   3.099  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.569  -0.681   3.182  1.00  0.00           O  
HETATM   32  C23 UNL     1      -1.813  -0.404  -0.638  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.749  -1.888  -0.801  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.485   0.295  -1.790  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.473  -0.329  -2.635  1.00  0.00           C  
HETATM   36  O10 UNL     1      -2.215   0.120  -3.086  1.00  0.00           O  
HETATM   37  H1  UNL     1       0.999  -3.648   3.365  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.554  -3.934   1.609  1.00  0.00           H  
HETATM   39  H3  UNL     1       2.222  -3.531   2.090  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.243   0.575   1.654  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.244   0.472   0.748  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.812  -1.334  -1.204  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.024  -0.420  -2.516  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.984   0.633  -2.788  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.825  -2.271  -0.987  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.881  -1.534  -2.230  1.00  0.00           H  
HETATM   47  H11 UNL     1       6.807  -1.049  -0.105  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.841   1.121  -1.872  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.425   0.873  -1.097  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.083   1.658  -0.169  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.880   0.749   1.165  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.996  -0.815   0.750  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.481  -0.854   1.695  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.723   3.686  -0.839  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.514   2.571  -1.992  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.647   2.218  -0.217  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.613   3.448  -0.401  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.857   1.706  -2.091  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.458   2.266  -1.766  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.479   0.321  -0.569  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.855   2.632   3.144  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.153   3.227   2.012  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.524   3.896   1.870  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.205   0.491   1.343  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.324  -2.307   4.045  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.519  -3.201   2.439  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.031  -3.337   3.419  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.983  -2.220  -1.507  1.00  0.00           H  
HETATM   69  H33 UNL     1      -2.707  -2.331  -1.141  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.555  -2.345   0.194  1.00  0.00           H  
HETATM   71  H35 UNL     1      -4.296   0.292  -3.055  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.619  -1.405  -2.766  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   41
CONECT    6    7   19   32
CONECT    7    8   42   43
CONECT    8    9   16   44
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   45   46
CONECT   13   14   15   47
CONECT   14   48   49   50
CONECT   15   51   52   53
CONECT   16   17   18   18
CONECT   17   54   55   56
CONECT   18   19   57
CONECT   19   20   58
CONECT   20   21
CONECT   21   22   34   59
CONECT   22   23   27   60
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   61   62   63
CONECT   27   28   32   64
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   65   66   67
CONECT   32   33   34
CONECT   33   68   69   70
CONECT   34   35   36
CONECT   35   36   71   72
END

HMDB0033164
     RDKit          3D
Acetyl-T2 Toxin
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.1458   -3.3338    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -1.8766    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -1.0762    3.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.3264    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    0.0722    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.2495   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.3123   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.4925   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.2155   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -0.5516   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.1896   -3.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.2936   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.4856   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    0.8438   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.3073    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    1.8665   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    2.6311   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    2.4278   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.6728   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    2.2134   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5980   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    0.9343   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.7718    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    1.9440    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652    2.9394    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    1.2121    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -0.0194    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -1.1754    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -1.4677    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -2.6475    3.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.6814    3.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.4044   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.8881   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.2945   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -0.3285   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.1201   -3.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.6477    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -3.9343    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -3.5308    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.5751    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.4723    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.3342   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.4195   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.6325   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -2.2710   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.5341   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -1.0494   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.1210   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    0.8728   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.6583   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.7489    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -0.8152    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -0.8538    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    3.6864   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    2.5713   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.2177   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    3.4477   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    1.7055   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    2.2660   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    0.3206   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    2.6318    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529    3.2271    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    3.8959    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.4910    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -2.3071    4.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -3.2013    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -3.3370    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.2201   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -2.3305   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -2.3454    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    0.2917   -3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -1.4053   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 19  6  1  0
 34 21  1  0
 32  6  1  0
 36 34  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 35 71  1  0
 35 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Acetyl T-2	HMDB
3-Acetyl T-2 toxin	HMDB
Acetyl T-2	HMDB
Acetyl-T-2-toxin	HMDB
T-2 Acetate	HMDB
T-2 Toxin, acetyl	HMDB
10',11'-Bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₆H₃₆O₁₀

Average Molecular Weight

508.558

Monoisotopic Molecular Weight

508.230847372

IUPAC Name

10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

Traditional Name

10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

CAS Registry Number

21259-21-2

SMILES

CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C

InChI Identifier

InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3

InChI Key

NOTOVTQRFFVBSB-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
Tetracarboxylic acid or derivatives
Fatty acid ester
Oxepane
Oxane
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033164)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033164)

Source

Endogenous

Endogenous (HMDB: HMDB0033164)

Animal

Animal (HMDB: HMDB0033164)

Exogenous

Food

Food (HMDB: HMDB0033164)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033164)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033164)

Cellular process

Cell signaling (HMDB: HMDB0033164)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033164)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033164)

Nutrient

Nutrient (HMDB: HMDB0033164)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	2.51	ALOGPS
logP	1.46	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122.69 m³·mol⁻¹	ChemAxon
Polarizability	52.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.105	31661259
DarkChem	[M-H]-	207.374	31661259
DeepCCS	[M-2H]-	244.065	30932474
DeepCCS	[M+Na]+	219.525	30932474
AllCCS	[M+H]+	215.5	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	216.9	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.4	32859911
AllCCS	[M+HCOO]-	219.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetyl-T2 Toxin	CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C	4539.8	Standard polar	33892256
Acetyl-T2 Toxin	CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C	2869.9	Standard non polar	33892256
Acetyl-T2 Toxin	CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C	3012.0	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 - Acetyl-T2 Toxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dv-5034900000-a52251658e3a8b136cc3	2017-09-01	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 - Acetyl-T2 Toxin 10V, Positive-QTOF	splash10-0aos-3002920000-5417211e9f2488cf2e3e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 20V, Positive-QTOF	splash10-05mx-9015600000-efe47d73279b21c4a909	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 40V, Positive-QTOF	splash10-0ap3-8009300000-bf3c41300fdd999f2b65	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 10V, Negative-QTOF	splash10-0aor-4000930000-ceb828a3c1f03a031b32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 20V, Negative-QTOF	splash10-0a4i-7113900000-136fc0d1cdb07094d809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 40V, Negative-QTOF	splash10-0a4j-9540000000-daf49e486d949ace655f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 10V, Positive-QTOF	splash10-0002-0009200000-4151185ab7e865c65235	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 20V, Positive-QTOF	splash10-0002-1009000000-7ff29c472a7e76594964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 40V, Positive-QTOF	splash10-00kf-9001200000-f87cd5a26c0ea213c709	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 10V, Negative-QTOF	splash10-0a4i-1004920000-2bc932415332b515f49d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 20V, Negative-QTOF	splash10-0a59-5009200000-359c082b488a4d2d6c18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl-T2 Toxin 40V, Negative-QTOF	splash10-001i-9115200000-b7f5a3804d3a3b25bcea	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011172

KNApSAcK ID

Not Available

Chemspider ID

475342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

546103

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 ]
(). 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 Acetyl-T2 Toxin (HMDB0033164)

MOL for HMDB0033164 (Acetyl-T2 Toxin)

3D MOL for HMDB0033164 (Acetyl-T2 Toxin)

3D SDF for HMDB0033164 (Acetyl-T2 Toxin)

3D-SDF for HMDB0033164 (Acetyl-T2 Toxin)

PDB for HMDB0033164 (Acetyl-T2 Toxin)

3D PDB for HMDB0033164 (Acetyl-T2 Toxin)

SMILES for HMDB0033164 (Acetyl-T2 Toxin)

INCHI for HMDB0033164 (Acetyl-T2 Toxin)

Structure for HMDB0033164 (Acetyl-T2 Toxin)

3D Structure for HMDB0033164 (Acetyl-T2 Toxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra