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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:13:24 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036160

Secondary Accession Numbers

HMDB36160

Metabolite Identification

Common Name

8-Acetyl-T2 tetrol

Description

8-Acetyl-T2 tetrol 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. 8-Acetyl-T2 tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0036160
     RDKit          3D
8-Acetyl-T2 tetrol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.1966    1.8493    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    1.3504    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    1.6541   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.5805    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.1377   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.7088    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.0015   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.0002   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.2831   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.4693    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.0371   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.3296   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.0129   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.0914   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.5655   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.3406    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -1.3166    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.0010    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.8672    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    0.5389   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.0209    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -0.1220   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.5013   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.2404   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.2418    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    1.9292    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    2.8918    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.5377   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.5387    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.7801    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.6661   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.4503   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    1.7777   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.5544    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -3.1111   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.4743   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -2.0947    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -3.0360   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -2.2142   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.1636    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -1.6706    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.0321    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.6032    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    2.3682    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.2897    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    2.5309   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    1.5702   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.1062   -1.1808 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
  7 10  1  0
 10 11  1  0
 11 12  2  0
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 10 14  1  0
 14 15  1  0
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 18 19  1  0
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 23 24  1  0
 12  5  1  0
 22 15  1  0
 20  7  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
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  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
M  END


  Mrv0541 05061308552D          

 24 27  0  0  0  0            999 V2000
    4.3097   -1.4085    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
    0.9917    0.2390    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
    3.5364   -1.1209    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
    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
    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
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036160

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)23-9(2)19)15(3)13(21)12(20)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3

> <INCHI_KEY>
JEDSAONQRSEAMA-UHFFFAOYSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.3683

> <EXACT_MASS>
340.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.057528022248746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 acetate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.2949368719999996

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.386503966457674

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.97146061942593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.803626198686829

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
81.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 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 acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036160
     RDKit          3D
8-Acetyl-T2 tetrol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.1966    1.8493    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    1.3504    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    1.6541   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.5805    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.1377   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.7088    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.0015   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.0002   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.2831   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.4693    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.0371   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.3296   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.0129   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.0914   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.5655   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.3406    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -1.3166    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.0010    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.8672    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    0.5389   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.0209    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -0.1220   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.5013   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.2404   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.2418    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    1.9292    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    2.8918    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.5377   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.5387    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.7801    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.6661   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.4503   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    1.7777   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.5544    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -3.1111   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.4743   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -2.0947    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -3.0360   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -2.2142   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.1636    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -1.6706    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.0321    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.6032    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    2.3682    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.2897    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    2.5309   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    1.5702   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.1062   -1.1808 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
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  5  1  0
 22 15  1  0
 20  7  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  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       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.161   0.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.851   0.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.975  -0.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.231  -1.648   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   15                                                            
CONECT    4    8   11                                                       
CONECT    5   10   16                                                       
CONECT    6   16   18                                                       
CONECT    7   17   22                                                       
CONECT    8    1    4   10                                                  
CONECT    9    2   19   23                                                  
CONECT   10    5    8   23                                                  
CONECT   11    4   16   24                                                  
CONECT   12   13   14   20                                                  
CONECT   13   12   15   21                                                  
CONECT   14   12   17   24                                                  
CONECT   15    3   13   16   17                                             
CONECT   16    5    6   11   15                                             
CONECT   17    7   14   15   22                                             
CONECT   18    6                                                            
CONECT   19    9                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    7   17                                                       
CONECT   23    9   10                                                       
CONECT   24   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0036160
HETATM    1  C1  UNL     1       5.197   1.849   1.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.175   1.350   0.552  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.317   1.654  -0.668  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.087   0.580   0.925  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.148   0.138  -0.034  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.808   0.709   0.348  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.297   0.001  -0.361  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.097   0.000  -1.865  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.047   1.283  -2.396  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.304  -1.469   0.066  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.032  -2.037  -0.142  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.147  -1.330  -0.189  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.445  -2.013  -0.404  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.277  -2.091  -0.714  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.532  -1.566  -0.471  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.758  -1.341   1.035  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.165  -1.317   1.179  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.155   0.001   1.317  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.195   0.867   1.690  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.658   0.539  -0.037  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.744   2.021   0.011  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.653  -0.122  -0.936  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.888   0.501  -1.210  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.954   0.240  -2.192  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.273   1.242   2.417  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.183   1.929   0.964  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.940   2.892   1.786  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.502   0.538  -1.021  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.682   0.539   1.436  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.822   1.780   0.144  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.821  -0.666  -2.363  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.907  -0.450  -2.122  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.640   1.778  -1.886  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.526  -1.554   1.153  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.118  -3.111  -0.265  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.097  -1.474  -1.131  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.038  -2.095   0.532  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.316  -3.036  -0.830  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.300  -2.214  -0.904  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.404  -2.164   1.644  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.436  -1.671   2.044  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.396   0.032   2.087  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.028   0.603   1.251  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.061   2.368   0.831  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.767   2.290   0.363  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.495   2.531  -0.922  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.081   1.570  -1.032  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.834  -0.106  -1.181  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   28
CONECT    6    7   29   30
CONECT    7    8   10   20
CONECT    8    9   31   32
CONECT    9   33
CONECT   10   11   14   34
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   36   37   38
CONECT   14   15
CONECT   15   16   22   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   22
CONECT   21   44   45   46
CONECT   22   23   24
CONECT   23   24   47   48
END

HMDB0036160
     RDKit          3D
8-Acetyl-T2 tetrol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.1966    1.8493    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    1.3504    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    1.6541   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.5805    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.1377   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.7088    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.0015   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.0002   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.2831   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.4693    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.0371   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.3296   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.0129   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.0914   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.5655   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.3406    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -1.3166    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.0010    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.8672    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    0.5389   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.0209    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -0.1220   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    0.5013   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.2404   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.2418    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    1.9292    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    2.8918    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.5377   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.5387    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.7801    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.6661   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.4503   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    1.7777   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.5544    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -3.1111   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.4743   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -2.0947    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -3.0360   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -2.2142   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.1636    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -1.6706    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.0321    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.6032    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    2.3682    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.2897    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    2.5309   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    1.5702   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.1062   -1.1808 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
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  5  1  0
 22 15  1  0
 20  7  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
10',11'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₇

Average Molecular Weight

340.3683

Monoisotopic Molecular Weight

340.152203122

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 acetate

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 acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)23-9(2)19)15(3)13(21)12(20)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3

InChI Key

JEDSAONQRSEAMA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036160)

Cellular substructure

Extracellular (HMDB: HMDB0036160)
Cytoplasm (HMDB: HMDB0036160)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036160)

Source

Endogenous

Endogenous (HMDB: HMDB0036160)

Animal

Animal (HMDB: HMDB0036160)

Exogenous

Food

Food (HMDB: HMDB0036160)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036160)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036160)

Cellular process

Cell signaling (HMDB: HMDB0036160)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036160)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036160)

Nutrient

Nutrient (HMDB: HMDB0036160)

Environmental role

Environmental contaminant (HMDB: HMDB0036160)

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	11.4 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	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	3	ChemAxon
Refractivity	81.46 m³·mol⁻¹	ChemAxon
Polarizability	34.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.165	31661259
DarkChem	[M-H]-	172.492	31661259
DeepCCS	[M-2H]-	204.728	30932474
DeepCCS	[M+Na]+	179.955	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.0	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Acetyl-T2 tetrol	CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C	3815.3	Standard polar	33892256
8-Acetyl-T2 tetrol	CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C	2508.3	Standard non polar	33892256
8-Acetyl-T2 tetrol	CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C	2610.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Acetyl-T2 tetrol,1TMS,isomer #1	CC(=O)OC1CC2(CO[Si](C)(C)C)C(C=C1C)OC1C(O)C(O)C2(C)C12CO2	2510.5	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,1TMS,isomer #2	CC(=O)OC1CC2(CO)C(C=C1C)OC1C(O[Si](C)(C)C)C(O)C2(C)C12CO2	2536.8	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,1TMS,isomer #3	CC(=O)OC1CC2(CO)C(C=C1C)OC1C(O)C(O[Si](C)(C)C)C2(C)C12CO2	2537.1	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,2TMS,isomer #1	CC(=O)OC1CC2(CO[Si](C)(C)C)C(C=C1C)OC1C(O[Si](C)(C)C)C(O)C2(C)C12CO2	2505.3	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,2TMS,isomer #2	CC(=O)OC1CC2(CO[Si](C)(C)C)C(C=C1C)OC1C(O)C(O[Si](C)(C)C)C2(C)C12CO2	2500.4	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,2TMS,isomer #3	CC(=O)OC1CC2(CO)C(C=C1C)OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C12CO2	2526.0	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,3TMS,isomer #1	CC(=O)OC1CC2(CO[Si](C)(C)C)C(C=C1C)OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C12CO2	2505.4	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,1TBDMS,isomer #1	CC(=O)OC1CC2(CO[Si](C)(C)C(C)(C)C)C(C=C1C)OC1C(O)C(O)C2(C)C12CO2	2739.5	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,1TBDMS,isomer #2	CC(=O)OC1CC2(CO)C(C=C1C)OC1C(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C12CO2	2777.2	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,1TBDMS,isomer #3	CC(=O)OC1CC2(CO)C(C=C1C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	2773.1	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,2TBDMS,isomer #1	CC(=O)OC1CC2(CO[Si](C)(C)C(C)(C)C)C(C=C1C)OC1C(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C12CO2	2950.7	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,2TBDMS,isomer #2	CC(=O)OC1CC2(CO[Si](C)(C)C(C)(C)C)C(C=C1C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	2957.5	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,2TBDMS,isomer #3	CC(=O)OC1CC2(CO)C(C=C1C)OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	2987.9	Semi standard non polar	33892256
8-Acetyl-T2 tetrol,3TBDMS,isomer #1	CC(=O)OC1CC2(CO[Si](C)(C)C(C)(C)C)C(C=C1C)OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3192.5	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 - 8-Acetyl-T2 tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-3889000000-27182369bfcb59c2943d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetyl-T2 tetrol GC-MS (3 TMS) - 70eV, Positive	splash10-0f6x-4144790000-696d06479ba9ff78fd66	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetyl-T2 tetrol 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 - 8-Acetyl-T2 tetrol 10V, Positive-QTOF	splash10-00dl-0049000000-22e50ab000ba1dd6fe7f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 20V, Positive-QTOF	splash10-06z9-0696000000-27a7fa162bfb0cf9334d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 40V, Positive-QTOF	splash10-01qc-2591000000-cf124ea80177c6a23f77	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 10V, Negative-QTOF	splash10-000i-1049000000-ee78cb788bf43b253f5d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 20V, Negative-QTOF	splash10-0a6r-3497000000-b876318468347f800f12	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 40V, Negative-QTOF	splash10-0pb9-6900000000-6dbadc174d3a33f38ba7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 10V, Negative-QTOF	splash10-052r-6039000000-2bf4ce4fd265600ab427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 20V, Negative-QTOF	splash10-056s-4091000000-0200799d5d5ef9853a9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 40V, Negative-QTOF	splash10-0a4i-9010000000-393b131c8bee531ddc42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 10V, Positive-QTOF	splash10-01q9-0091000000-706c92c60ec06bdb02ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 20V, Positive-QTOF	splash10-01q9-0090000000-6d061d7b6f5d870e6422	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetyl-T2 tetrol 40V, Positive-QTOF	splash10-014i-9021000000-4aa0e5e00bf3d5d1aae0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015013

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75310498

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 8-Acetyl-T2 tetrol (HMDB0036160)

MOL for HMDB0036160 (8-Acetyl-T2 tetrol)

3D MOL for HMDB0036160 (8-Acetyl-T2 tetrol)

3D SDF for HMDB0036160 (8-Acetyl-T2 tetrol)

3D-SDF for HMDB0036160 (8-Acetyl-T2 tetrol)

PDB for HMDB0036160 (8-Acetyl-T2 tetrol)

3D PDB for HMDB0036160 (8-Acetyl-T2 tetrol)

SMILES for HMDB0036160 (8-Acetyl-T2 tetrol)

INCHI for HMDB0036160 (8-Acetyl-T2 tetrol)

Structure for HMDB0036160 (8-Acetyl-T2 tetrol)

3D Structure for HMDB0036160 (8-Acetyl-T2 tetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra