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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:22:32 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035396

Secondary Accession Numbers

HMDB35396

Metabolite Identification

Common Name

T2 Triol

Description

T2 Triol, also known as T 2 triol or toxin T 3, 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. T2 Triol 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 05061308252D          

 27 30  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
    1.1096    0.1211    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
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    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
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0035396
     RDKit          3D
T2 Triol
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.9900    2.2507    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.3830    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    0.9127    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.0573    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.2038    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -0.7664    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -1.9941    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -2.7479    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.4663   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.0242   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.0377   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    0.7416   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.6377    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.1372    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.5358    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.4362   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.1068   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.3441   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.8375   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    1.9922   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    0.0340   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -1.3113   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -1.1896    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -2.0444   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.1127    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -0.0323    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    1.1284    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.1044    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    3.3057    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    2.0495    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.1661    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.8992    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.0431    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -2.6467    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -3.7132    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.6853   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -2.8420   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    1.1587   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    1.5908   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.0243   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    2.7227    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    2.5012   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    3.4695    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    0.7622   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.6612   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    2.1051   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.1171   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.5751   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.9329   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.1671    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.8987    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.4390    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -1.8757   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -3.1596   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.7030   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.6935    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    0.0366   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 17  2  1  0
 27 25  1  0
 13  4  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
M  END


  Mrv0541 05061308252D          

 27 30  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
    1.1096    0.1211    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
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    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
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035396

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3

> <INCHI_KEY>
DDAUKBBLCGQHIP-UHFFFAOYSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.448

> <EXACT_MASS>
382.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97793675367593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.13718673633333262

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.386503966093859

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.971460619409964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.80362619935356

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
95.24019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',11'-dihydroxy-2'-(hydroxymethyl)-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

$$$$

HMDB0035396
     RDKit          3D
T2 Triol
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.9900    2.2507    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.3830    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    0.9127    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.0573    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.2038    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -0.7664    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -1.9941    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -2.7479    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.4663   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.0242   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.0377   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    0.7416   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.6377    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.1372    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.5358    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.4362   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.1068   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.3441   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.8375   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    1.9922   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    0.0340   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -1.3113   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -1.1896    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -2.0444   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.1127    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -0.0323    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    1.1284    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.1044    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    3.3057    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    2.0495    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.1661    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.8992    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.0431    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -2.6467    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -3.7132    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.6853   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -2.8420   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    1.1587   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    1.5908   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.0243   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    2.7227    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    2.5012   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    3.4695    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    0.7622   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.6612   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    2.1051   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.1171   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.5751   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.9329   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.1671    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.8987    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.4390    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -1.8757   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -3.1596   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.7030   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.6935    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    0.0366   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 17  2  1  0
 27 25  1  0
 13  4  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  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       2.071   0.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.161   0.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.605   0.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.975  -0.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.231  -1.648   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   18                                                            
CONECT    5   10   14                                                       
CONECT    6   11   13                                                       
CONECT    7   12   19                                                       
CONECT    8   19   21                                                       
CONECT    9   20   25                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    6   12                                                  
CONECT   12    7   11   26                                                  
CONECT   13    6   19   27                                                  
CONECT   14    5   22   26                                                  
CONECT   15   16   17   23                                                  
CONECT   16   15   18   24                                                  
CONECT   17   15   20   27                                                  
CONECT   18    4   16   19   20                                             
CONECT   19    7    8   13   18                                             
CONECT   20    9   17   18   25                                             
CONECT   21    8                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25    9   20                                                       
CONECT   26   12   14                                                       
CONECT   27   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0035396
HETATM    1  C1  UNL     1       1.990   2.251   1.806  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.928   1.383   1.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.032   0.913   2.028  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.053   0.057   1.387  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.124  -0.204   2.219  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.199  -0.766   1.602  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.856  -1.994   0.744  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.834  -2.748   1.242  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.655  -1.466  -0.654  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.670  -2.024  -1.378  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.663   0.038  -0.513  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.123   0.742  -1.741  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.440   0.638   0.074  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.617   2.137   0.136  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.571   2.536   1.053  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.203   0.436  -0.814  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.987   1.107  -0.217  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.186   0.344  -0.434  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.240   0.837  -1.167  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.124   1.992  -1.650  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.495   0.034  -1.393  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.390  -1.311  -0.718  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.192  -1.190   0.767  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.693  -2.044  -0.946  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.778   0.113   0.519  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.158  -0.032   0.180  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.624   1.128   0.697  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.113   2.104   2.881  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.730   3.306   1.527  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.947   2.050   1.243  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.031   1.166   3.090  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.483  -0.899   1.153  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.943  -1.043   2.364  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.780  -2.647   0.807  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.019  -3.713   1.275  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.625  -1.685  -1.204  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.966  -2.842  -1.839  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.341   1.159  -2.375  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.826   1.591  -1.498  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.770   0.024  -2.326  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.687   2.723   0.189  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.051   2.501  -0.868  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.393   3.470   1.335  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.412   0.762  -1.852  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.072  -0.661  -0.834  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.088   2.105  -0.730  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.598  -0.117  -2.479  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.370   0.575  -1.027  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.588  -1.933  -1.120  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.898  -0.167   1.074  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.396  -1.899   1.130  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.127  -1.439   1.335  1.00  0.00           H  
HETATM   53  H26 UNL     1       6.397  -1.876  -0.089  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.534  -3.160  -0.984  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.195  -1.703  -1.881  1.00  0.00           H  
HETATM   56  H29 UNL     1      -5.794  -0.694   0.821  1.00  0.00           H  
HETATM   57  H30 UNL     1      -5.554   0.037  -0.854  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   17
CONECT    3    4   31
CONECT    4    5   13   32
CONECT    5    6
CONECT    6    7   25   33
CONECT    7    8    9   34
CONECT    8   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   13   25
CONECT   12   38   39   40
CONECT   13   14   16
CONECT   14   15   41   42
CONECT   15   43
CONECT   16   17   44   45
CONECT   17   18   46
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   47   48
CONECT   22   23   24   49
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   26   27
CONECT   26   27   56   57
END

HMDB0035396
     RDKit          3D
T2 Triol
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.9900    2.2507    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.3830    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    0.9127    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.0573    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.2038    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -0.7664    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -1.9941    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -2.7479    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.4663   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.0242   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.0377   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    0.7416   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.6377    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.1372    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.5358    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.4362   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.1068   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.3441   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.8375   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    1.9922   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    0.0340   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -1.3113   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -1.1896    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -2.0444   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.1127    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -0.0323    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    1.1284    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.1044    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    3.3057    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    2.0495    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.1661    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.8992    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.0431    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -2.6467    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -3.7132    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.6853   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -2.8420   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    1.1587   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    1.5908   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.0243   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    2.7227    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    2.5012   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    3.4695    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    0.7622   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.6612   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    2.1051   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.1171   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.5751   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.9329   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.1671    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.8987    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.4390    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -1.8757   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -3.1596   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.7030   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.6935    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    0.0366   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 17  2  1  0
 27 25  1  0
 13  4  1  0
 25  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol 8-isovalerate	HMDB
Deacetyl HT 2 toxin	HMDB
Deacetyl-HT-2 toxin	HMDB
T 2 Triol	HMDB
T-2 Triol	HMDB
Toxin T 2 triol	HMDB
Toxin T 3	HMDB
Toxin T-2 triol	HMDB
10',11'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoic acid	Generator
Scirpentriol	MeSH
3,4,15-Trihydroxy-8-(3-methylbutyryloxy)-1,2,3-epoxytrichothec--9-ene	MeSH

Chemical Formula

C₂₀H₃₀O₇

Average Molecular Weight

382.448

Monoisotopic Molecular Weight

382.199153314

IUPAC Name

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

CAS Registry Number

34114-98-2

SMILES

CC(C)CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C

InChI Identifier

InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035396)

Cellular substructure

Extracellular (HMDB: HMDB0035396)
Cytoplasm (HMDB: HMDB0035396)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035396)

Source

Endogenous

Endogenous (HMDB: HMDB0035396)

Animal

Animal (HMDB: HMDB0035396)

Exogenous

Food

Food (HMDB: HMDB0035396)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035396)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035396)

Cellular process

Cell signaling (HMDB: HMDB0035396)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035396)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035396)

Nutrient

Nutrient (HMDB: HMDB0035396)

Environmental role

Environmental contaminant (HMDB: HMDB0035396)

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	2.58 g/L	ALOGPS
logP	0.55	ALOGPS
logP	0.14	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.24 m³·mol⁻¹	ChemAxon
Polarizability	39.98 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.357	31661259
DarkChem	[M-H]-	181.314	31661259
DeepCCS	[M-2H]-	231.674	30932474
DeepCCS	[M+Na]+	207.72	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
T2 Triol	CC(C)CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C	3750.8	Standard polar	33892256
T2 Triol	CC(C)CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C	2689.4	Standard non polar	33892256
T2 Triol	CC(C)CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C	2830.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
T2 Triol,1TMS,isomer #1	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)C)C31CO1	2726.4	Semi standard non polar	33892256
T2 Triol,1TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)C)C31CO1	2769.1	Semi standard non polar	33892256
T2 Triol,1TMS,isomer #3	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)C)C31CO1	2778.9	Semi standard non polar	33892256
T2 Triol,2TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)C)C31CO1	2712.8	Semi standard non polar	33892256
T2 Triol,2TMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)C)C31CO1	2717.5	Semi standard non polar	33892256
T2 Triol,2TMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)C)C31CO1	2747.4	Semi standard non polar	33892256
T2 Triol,3TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1OC(=O)CC(C)C)C31CO1	2707.6	Semi standard non polar	33892256
T2 Triol,1TBDMS,isomer #1	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)C)C31CO1	2962.3	Semi standard non polar	33892256
T2 Triol,1TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO)CC1OC(=O)CC(C)C)C31CO1	3004.9	Semi standard non polar	33892256
T2 Triol,1TBDMS,isomer #3	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)C)C31CO1	3002.2	Semi standard non polar	33892256
T2 Triol,2TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)C)C31CO1	3183.4	Semi standard non polar	33892256
T2 Triol,2TBDMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)C)C31CO1	3186.9	Semi standard non polar	33892256
T2 Triol,2TBDMS,isomer #3	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1OC(=O)CC(C)C)C31CO1	3220.7	Semi standard non polar	33892256
T2 Triol,3TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1OC(=O)CC(C)C)C31CO1	3403.4	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 Triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-4479000000-b11d9dec26ddc0478a3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Triol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-9123330000-1dfb8e93d326f4e7ad5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - T2 Triol 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 - T2 Triol 10V, Positive-QTOF	splash10-00lr-3039000000-9a40b63b4f8d1c9db659	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 20V, Positive-QTOF	splash10-053f-9262000000-703475c3c832fc686c35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 40V, Positive-QTOF	splash10-052f-9250000000-ca8586284b0bcf2709cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 10V, Negative-QTOF	splash10-001i-1039000000-65ace4321dba249da09a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 20V, Negative-QTOF	splash10-0wpj-3498000000-2b9672b5e1ca768bdf77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 40V, Negative-QTOF	splash10-0pb9-6900000000-99a9be580fb45eb3be96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 10V, Positive-QTOF	splash10-001i-0091000000-c5ff958467352addcc8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 20V, Positive-QTOF	splash10-001i-0091000000-d27a4307aad29de45115	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 40V, Positive-QTOF	splash10-00kf-9012000000-b79590cb5fa57b294d24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 10V, Negative-QTOF	splash10-001i-0049000000-876a72b14b42e358628c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 20V, Negative-QTOF	splash10-004j-0090000000-ad20192d36c43cc19f15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T2 Triol 40V, Negative-QTOF	splash10-001i-9340000000-c82a43402a20afa5f528	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

FDB014071

KNApSAcK ID

C00012640

Chemspider ID

529359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

608974

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 T2 Triol (HMDB0035396)

MOL for HMDB0035396 (T2 Triol)

3D MOL for HMDB0035396 (T2 Triol)

3D SDF for HMDB0035396 (T2 Triol)

3D-SDF for HMDB0035396 (T2 Triol)

PDB for HMDB0035396 (T2 Triol)

3D PDB for HMDB0035396 (T2 Triol)

SMILES for HMDB0035396 (T2 Triol)

INCHI for HMDB0035396 (T2 Triol)

Structure for HMDB0035396 (T2 Triol)

3D Structure for HMDB0035396 (T2 Triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra