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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:45:34 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036600

Secondary Accession Numbers

HMDB36600

Metabolite Identification

Common Name

T2 Toxin

Description

T2 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. Based on a literature review a significant number of articles have been published on T2 Toxin.

Structure

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


  Mrv0541 09061400502D          

 33 36  0  0  0  0            999 V2000
    6.2551    2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    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
    5.3107    1.6833    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
    5.4733    2.4921    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
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    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
    4.5289    1.4198    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
    4.2813   -0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.2249    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
    2.8526   -0.7695    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
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.6110    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
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0036600
     RDKit          3D
T2 Toxin
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.0052   -3.2127    4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.2420    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.7866    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.8289    2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.9261    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.5828    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.3771   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.2457   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.2707   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.4546   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.1458   -1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.4334    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.3249    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.3058    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    2.7529    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -1.5576   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -2.0873   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -2.2654   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -1.8480   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.9262   -1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.6203   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.3622   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -0.6254   -3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    0.5457   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.8881   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    2.8939   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    4.3092   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    2.6211   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.1079    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    1.2405    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.9485    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -1.2468    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.2783    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.1659    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -2.7560    5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -3.3431    3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -1.4499    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0214    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.1300   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    1.0245    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.4324   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.7542    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -0.6028    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    0.9378   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    1.8964    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    0.2825    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521    1.7578    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    2.8602    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.4466    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    2.9367   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -2.4920   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.2655   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9119   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -3.2324   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -2.6996    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -2.4035   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -0.0241   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.5272   -3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.3589   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    4.3248   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    4.9093   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    4.7789   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.8351    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.8884    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.8224    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -2.1956    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -0.8256    2.4977 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 19  6  1  0
 31 21  1  0
 29  6  1  0
 33 31  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
M  END


  Mrv0541 09061400502D          

 33 36  0  0  0  0            999 V2000
    6.2551    2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    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
    5.3107    1.6833    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
    5.4733    2.4921    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
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    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
    4.5289    1.4198    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
    4.2813   -0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.2249    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
    2.8526   -0.7695    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
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.6110    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
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036600

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3

> <INCHI_KEY>
BXFOFFBJRFZBQZ-UHFFFAOYSA-N

> <FORMULA>
C24H34O9

> <MOLECULAR_WEIGHT>
466.5214

> <EXACT_MASS>
466.220282686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11421894691131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0194375570000007

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072305054496205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64197376916336

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
113.54319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
T-2 toxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036600
     RDKit          3D
T2 Toxin
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.0052   -3.2127    4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.2420    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.7866    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.8289    2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.9261    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.5828    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.3771   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.2457   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.2707   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.4546   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.1458   -1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.4334    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.3249    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.3058    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    2.7529    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -1.5576   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -2.0873   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -2.2654   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -1.8480   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.9262   -1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.6203   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.3622   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -0.6254   -3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    0.5457   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.8881   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    2.8939   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    4.3092   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    2.6211   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.1079    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    1.2405    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.9485    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -1.2468    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.2783    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.1659    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -2.7560    5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -3.3431    3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -1.4499    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0214    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.1300   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    1.0245    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.4324   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.7542    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -0.6028    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    0.9378   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    1.8964    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    0.2825    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521    1.7578    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    2.8602    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.4466    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    2.9367   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -2.4920   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.2655   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9119   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -3.2324   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -2.6996    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -2.4035   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -0.0241   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.5272   -3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.3589   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    4.3248   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    4.9093   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    4.7789   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.8351    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.8884    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.8224    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -2.1956    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -0.8256    2.4977 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 19  6  1  0
 31 21  1  0
 29  6  1  0
 33 31  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  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      11.676   5.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.061   5.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.968   3.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.602   0.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.348  -1.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.913   3.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.217   4.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.673  -0.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.279  -0.201   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.454   2.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.992  -1.487   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.705   1.279   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.117   4.153   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.785   2.125   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.150   1.141   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.071   3.500   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   22                                                            
CONECT    7   12   18                                                       
CONECT    8   13   17                                                       
CONECT    9   16   23                                                       
CONECT   10   23   29                                                       
CONECT   11   24   30                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    8   16                                                  
CONECT   14    4   25   29                                                  
CONECT   15    5   26   31                                                  
CONECT   16    9   13   32                                                  
CONECT   17    8   23   33                                                  
CONECT   18    7   27   32                                                  
CONECT   19   20   21   28                                                  
CONECT   20   19   22   31                                                  
CONECT   21   19   24   33                                                  
CONECT   22    6   20   23   24                                             
CONECT   23    9   10   17   22                                             
CONECT   24   11   21   22   30                                             
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   10   14                                                       
CONECT   30   11   24                                                       
CONECT   31   15   20                                                       
CONECT   32   16   18                                                       
CONECT   33   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0258659
HETATM    1  C1  UNL     1      -3.640   3.087  -3.536  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.415   2.276  -3.249  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.631   2.078  -4.200  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.150   1.763  -1.991  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.980   1.017  -1.818  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.801   0.511  -0.403  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.479  -0.273  -0.325  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.659   0.557   0.132  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.806   0.043  -0.551  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.850  -0.556   0.144  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.746  -0.625   1.375  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.991  -1.055  -0.654  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.066  -1.684   0.181  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.643  -0.695   1.186  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.629  -2.965   0.840  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.498   2.000  -0.094  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.667   2.842  -0.532  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.321   2.575   0.085  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.802   1.721   0.514  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.998   2.380   0.400  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.098   1.609   0.676  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.820   0.804   1.954  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.068   0.530   2.509  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.123  -0.468   1.482  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.028  -1.535   1.694  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.753  -2.661   2.419  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.844  -3.688   2.533  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.637  -2.791   2.945  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.010  -0.320  -0.044  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.034  -1.654  -0.719  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.235   0.505  -0.322  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.268   0.204  -1.168  1.00  0.00           C  
HETATM   33  O9  UNL     1      -4.426  -0.325   0.089  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.449   3.792  -4.375  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.480   2.430  -3.864  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.978   3.646  -2.657  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.973   0.181  -2.544  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.106   1.661  -2.093  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.688  -0.691  -1.324  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.348  -1.127   0.374  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.770   0.391   1.242  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.668  -1.776  -1.411  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.437  -0.177  -1.165  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.903  -1.943  -0.501  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.604  -0.252   0.814  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.918  -1.208   2.139  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.963   0.158   1.342  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.667  -3.821   0.138  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.403  -3.196   1.627  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.668  -2.913   1.341  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.225   3.231   0.330  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.329   2.171  -1.142  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.290   3.683  -1.155  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.204   3.639  -0.082  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.568   1.359   1.534  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.994   2.231   0.793  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.248   1.367   2.688  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.982  -0.091   3.259  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.152  -0.609   1.955  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.844  -3.188   2.649  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.921  -4.306   1.617  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.694  -4.288   3.447  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.091  -1.985  -0.799  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.529  -1.592  -1.694  1.00  0.00           H  
HETATM   65  H32 UNL     1      -1.519  -2.412  -0.063  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.002   0.992  -1.497  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.147  -0.564  -1.971  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   38
CONECT    6    7   19   29
CONECT    7    8   39   40
CONECT    8    9   16   41
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   42   43
CONECT   13   14   15   44
CONECT   14   45   46   47
CONECT   15   48   49   50
CONECT   16   17   18   18
CONECT   17   51   52   53
CONECT   18   19   54
CONECT   19   20   55
CONECT   20   21
CONECT   21   22   31   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   29   59
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   60   61   62
CONECT   29   30   31
CONECT   30   63   64   65
CONECT   31   32   33
CONECT   32   33   66   67
END

HMDB0036600
     RDKit          3D
T2 Toxin
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.0052   -3.2127    4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.2420    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.7866    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.8289    2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.9261    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.5828    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.3771   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.2457   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.2707   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.4546   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.1458   -1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.4334    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.3249    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.3058    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    2.7529    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -1.5576   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -2.0873   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -2.2654   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -1.8480   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.9262   -1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.6203   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.3622   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -0.6254   -3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    0.5457   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.8881   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    2.8939   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    4.3092   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    2.6211   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.1079    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    1.2405    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.9485    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -1.2468    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.2783    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.1659    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -2.7560    5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -3.3431    3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -1.4499    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0214    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.1300   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    1.0245    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.4324   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.7542    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -0.6028    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    0.9378   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    1.8964    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    0.2825    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521    1.7578    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    2.8602    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.4466    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    2.9367   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -2.4920   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.2655   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9119   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -3.2324   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -2.6996    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -2.4035   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -0.0241   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.5272   -3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.3589   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    4.3248   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    4.9093   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    4.7789   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.8351    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.8884    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.8224    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -2.1956    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -0.8256    2.4977 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 19  6  1  0
 31 21  1  0
 29  6  1  0
 33 31  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-(3-Methylbutyryloxy)-diacetoxy-scirpenol	HMDB
8-(3-Methylbutyryloxy)diacetoxyscirpenol	HMDB
Epoxytrichothecene	HMDB
Fusariotoxin T 2	HMDB
Fusariotoxin T2	HMDB
Insariotoxin	HMDB
Mycotoxin T2	HMDB
Neosolaniol 8-(3-methylbutanoate)	HMDB
T 2 Toxin	HMDB, MeSH
T-2 Mycotoxin	HMDB
T-2 Toxin	HMDB
Toxin T 2	HMDB
11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoic acid	Generator
Fusariotoxin	MeSH
T2 Toxin	MeSH
Toxin, T-2	MeSH
Fusaritoxin	MeSH
T-2 Toxin, alpha,4 beta-isomer	MeSH
Toxin, T2	MeSH

Chemical Formula

C₂₄H₃₄O₉

Average Molecular Weight

466.5214

Monoisotopic Molecular Weight

466.220282686

IUPAC Name

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

Traditional Name

T-2 toxin

CAS Registry Number

21259-20-1

SMILES

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

InChI Identifier

InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3

InChI Key

BXFOFFBJRFZBQZ-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
Tricarboxylic acid or derivatives
Fatty acid ester
Oxepane
Oxane
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 152 °C	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	0.35 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.02	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.54 m³·mol⁻¹	ChemAxon
Polarizability	48.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	207.237	31661259
DarkChem	[M-H]-	204.695	31661259
DeepCCS	[M-2H]-	239.454	30932474
DeepCCS	[M+Na]+	215.586	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	210.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
T2 Toxin	CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C	4122.7	Standard polar	33892256
T2 Toxin	CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C	2723.7	Standard non polar	33892256
T2 Toxin	CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C	2943.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
T2 Toxin,1TMS,isomer #1	CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2	2855.7	Semi standard non polar	33892256
T2 Toxin,1TBDMS,isomer #1	CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2	3106.2	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 - T2 Toxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-8079300000-73b900f6821f0b3fecb9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Toxin GC-MS (1 TMS) - 70eV, Positive	splash10-022c-9054420000-d361854b8bda1dac4f2c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Toxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Toxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Toxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Toxin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - T2 Toxin 10V, Positive-QTOF	splash10-0670-4004900000-851bacc7a934efc1556a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 20V, Positive-QTOF	splash10-052o-9115300000-6104be5b75358ffb30b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 40V, Positive-QTOF	splash10-059f-9106000000-9f23269bee110b9b4bf1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 10V, Negative-QTOF	splash10-06ec-4003900000-0a9dc897966e206b0531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 20V, Negative-QTOF	splash10-0ab9-9306500000-ec3425262344bfb6108d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 40V, Negative-QTOF	splash10-0a4j-6900000000-6d2ab78c3eb45078e3c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 10V, Positive-QTOF	splash10-0ab9-0009100000-f7d0867862bcd9818d99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 20V, Positive-QTOF	splash10-0a4l-2009000000-ae37c94a497ef36385af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 40V, Positive-QTOF	splash10-00kf-9002100000-dd1242a5e2778c68df0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 10V, Negative-QTOF	splash10-0670-2009600000-1bfe3ac06f0cd1286bb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 20V, Negative-QTOF	splash10-0a4r-9005000000-61f1982ecd2f74f146ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Toxin 40V, Negative-QTOF	splash10-001i-9124100000-5a973d5249fa241da1b2	2021-09-23	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

FDB015515

KNApSAcK ID

C00054164

Chemspider ID

461455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

T-2 mycotoxin

METLIN ID

Not Available

PubChem Compound

529495

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 ]
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Showing metabocard for T2 Toxin (HMDB0036600)

MOL for HMDB0036600 (T2 Toxin)

3D MOL for HMDB0036600 (T2 Toxin)

3D SDF for HMDB0036600 (T2 Toxin)

3D-SDF for HMDB0036600 (T2 Toxin)

PDB for HMDB0036600 (T2 Toxin)

3D PDB for HMDB0036600 (T2 Toxin)

SMILES for HMDB0036600 (T2 Toxin)

INCHI for HMDB0036600 (T2 Toxin)

Structure for HMDB0036600 (T2 Toxin)

3D Structure for HMDB0036600 (T2 Toxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra