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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:52:10 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035846

Secondary Accession Numbers

HMDB35846

Metabolite Identification

Common Name

Anguidol

Description

Anguidol, also known as T-2 triol, 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 Anguidol.

Structure

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

HMDB0035846
     RDKit          3D
Anguidol
 42 45  0  0  0  0  0  0  0  0999 V2000
    4.4459    0.3007    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.2172    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.5939   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.5282   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.7855   -0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.7792   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.8856    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    2.5118    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.4624    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    0.1844    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.4066   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.7365   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -0.5075   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.8605   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -2.9096    0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.2494    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.2895    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    0.4408   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    0.4125   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.0067   -2.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    0.1753   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.3119    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.4944    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.9585   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    0.2179   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    2.5775   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.5097    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    3.3932    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.2517    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.5980    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.5658   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -2.3103    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.2718   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -2.0180   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -1.8746   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -3.2397    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.7652    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.0586    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.3528    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.2990    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.2998   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.3806   -2.7142 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
 11 18  1  0
 18 19  1  0
 19 20  1  0
 17  2  1  0
 20 18  1  0
 13  4  1  0
 18  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
M  END

  Mrv0541 05061308442D          

 20 23  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
    1.1096    0.0622    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
    2.6257   -0.0198    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
    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
    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
   -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
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
PXEBOIUZEXXBGH-UHFFFAOYSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.3322

> <EXACT_MASS>
282.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.231775362766243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.5052512153333336

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.387654025788311

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.97154011906143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.801633811844174

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
70.7967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035846
     RDKit          3D
Anguidol
 42 45  0  0  0  0  0  0  0  0999 V2000
    4.4459    0.3007    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.2172    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.5939   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.5282   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.7855   -0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.7792   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.8856    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    2.5118    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.4624    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    0.1844    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.4066   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.7365   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -0.5075   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.8605   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -2.9096    0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.2494    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.2895    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    0.4408   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    0.4125   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.0067   -2.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    0.1753   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.3119    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.4944    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.9585   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    0.2179   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    2.5775   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.5097    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    3.3932    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.2517    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.5980    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.5658   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -2.3103    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.2718   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -2.0180   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -1.8746   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -3.2397    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.7652    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.0586    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.3528    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.2990    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.2998   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.3806   -2.7142 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
 11 18  1  0
 18 19  1  0
 19 20  1  0
 17  2  1  0
 20 18  1  0
 13  4  1  0
 18  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  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       2.071   0.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.415  -3.074   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       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3   14                                                       
CONECT    5    8    9                                                       
CONECT    6   14   16                                                       
CONECT    7   15   19                                                       
CONECT    8    1    3    5                                                  
CONECT    9    5   14   20                                                  
CONECT   10   11   12   17                                                  
CONECT   11   10   13   18                                                  
CONECT   12   10   15   20                                                  
CONECT   13    2   11   14   15                                             
CONECT   14    4    6    9   13                                             
CONECT   15    7   12   13   19                                             
CONECT   16    6                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19    7   15                                                       
CONECT   20    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0035846
HETATM    1  C1  UNL     1       4.446   0.301   0.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.959   0.217   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.381   0.594  -0.923  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.901   0.528  -1.049  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.350   1.786  -0.808  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.000   1.779  -1.050  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.677   1.886   0.328  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.912   2.512   0.073  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.867   0.462   0.794  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.247   0.184   0.739  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.218  -0.407  -0.281  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.908  -1.737  -0.400  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.272  -0.508  -0.145  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.778  -1.861  -0.580  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.276  -2.910   0.176  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.754  -0.249   1.258  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.234  -0.290   1.356  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.530   0.441  -1.486  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.759   0.413  -2.230  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.524  -0.007  -2.747  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.930   0.175  -0.725  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.760   1.312   0.655  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.872  -0.494   0.917  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.984   0.958  -1.760  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.706   0.218  -2.108  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.312   2.577  -1.723  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.106   2.510   1.014  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.948   3.393   0.524  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.531   0.252   1.797  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.395  -0.598   1.326  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.968  -1.566  -0.687  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.945  -2.310   0.538  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.452  -2.272  -1.253  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.614  -2.018  -1.674  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.875  -1.875  -0.442  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.919  -3.240   0.849  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.427   0.765   1.618  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.338  -1.059   1.896  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.551   0.353   2.231  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.638  -1.299   1.608  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.580  -0.300  -2.158  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.084   1.381  -2.714  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   17
CONECT    3    4   24
CONECT    4    5   13   25
CONECT    5    6
CONECT    6    7   18   26
CONECT    7    8    9   27
CONECT    8   28
CONECT    9   10   11   29
CONECT   10   30
CONECT   11   12   13   18
CONECT   12   31   32   33
CONECT   13   14   16
CONECT   14   15   34   35
CONECT   15   36
CONECT   16   17   37   38
CONECT   17   39   40
CONECT   18   19   20
CONECT   19   20   41   42
END

HMDB0035846
     RDKit          3D
Anguidol
 42 45  0  0  0  0  0  0  0  0999 V2000
    4.4459    0.3007    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.2172    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.5939   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.5282   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.7855   -0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.7792   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.8856    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    2.5118    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.4624    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    0.1844    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.4066   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.7365   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -0.5075   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.8605   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -2.9096    0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.2494    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.2895    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    0.4408   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    0.4125   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.0067   -2.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    0.1753   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.3119    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.4944    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.9585   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    0.2179   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    2.5775   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.5097    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    3.3932    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.2517    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.5980    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.5658   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -2.3103    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.2718   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -2.0180   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -1.8746   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -3.2397    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.7652    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.0586    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.3528    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.2990    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.2998   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.3806   -2.7142 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
 11 18  1  0
 18 19  1  0
 19 20  1  0
 17  2  1  0
 20 18  1  0
 13  4  1  0
 18  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,15-Trihydroxy-8-(3-methylbutyryloxy)-1,2,3-epoxytrichothec--9-ene	MeSH
T-2 Triol	MeSH
12,13-Epoxy-trichothec-9-ene-3alpha,4beta,15-triol	HMDB
Anguidine deriv scirpentriol	HMDB
Scirpene-3,4,15-triol	HMDB
Scirpenetriol	HMDB
Scirpenol	HMDB
Scirpentriol	HMDB

Chemical Formula

C₁₅H₂₂O₅

Average Molecular Weight

282.3322

Monoisotopic Molecular Weight

282.146723814

IUPAC Name

2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol

Traditional Name

2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol

CAS Registry Number

2270-41-9

SMILES

CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1

InChI Identifier

InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3

InChI Key

PXEBOIUZEXXBGH-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
Oxepane
Oxane
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035846)

Source

Endogenous

Endogenous (HMDB: HMDB0035846)

Animal

Animal (HMDB: HMDB0035846)

Exogenous

Food

Food (HMDB: HMDB0035846)

Exogenous (HMDB: HMDB0035846)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035846)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035846)

Lipid metabolism pathway (HMDB: HMDB0035846)

Cellular process

Cell signaling (HMDB: HMDB0035846)

Biochemical process

Lipid transport (HMDB: HMDB0035846)

Role

Biological role

Energy source (HMDB: HMDB0035846)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	189 - 191 °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	42.3 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-0.51	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.8 m³·mol⁻¹	ChemAxon
Polarizability	29.23 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]+	165.047	31661259
DarkChem	[M-H]-	157.362	31661259
DeepCCS	[M-2H]-	199.232	30932474
DeepCCS	[M+Na]+	174.797	30932474
AllCCS	[M+H]+	167.0	32859911
AllCCS	[M+H-H2O]+	163.6	32859911
AllCCS	[M+NH4]+	170.1	32859911
AllCCS	[M+Na]+	171.0	32859911
AllCCS	[M-H]-	171.0	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anguidol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1	3421.9	Standard polar	33892256
Anguidol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1	2220.9	Standard non polar	33892256
Anguidol	CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1	2327.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anguidol,1TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO)CC1)C31CO1	2359.9	Semi standard non polar	33892256
Anguidol,1TMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO)CC1)C31CO1	2371.3	Semi standard non polar	33892256
Anguidol,1TMS,isomer #3	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C)CC1)C31CO1	2323.6	Semi standard non polar	33892256
Anguidol,2TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO)CC1)C31CO1	2365.7	Semi standard non polar	33892256
Anguidol,2TMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C)CC1)C31CO1	2329.3	Semi standard non polar	33892256
Anguidol,2TMS,isomer #3	CC1=CC2OC3C(O)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1)C31CO1	2331.4	Semi standard non polar	33892256
Anguidol,3TMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C2(CO[Si](C)(C)C)CC1)C31CO1	2356.5	Semi standard non polar	33892256
Anguidol,1TBDMS,isomer #1	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO)CC1)C31CO1	2612.8	Semi standard non polar	33892256
Anguidol,1TBDMS,isomer #2	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO)CC1)C31CO1	2624.6	Semi standard non polar	33892256
Anguidol,1TBDMS,isomer #3	CC1=CC2OC3C(O)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1)C31CO1	2578.5	Semi standard non polar	33892256
Anguidol,2TBDMS,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)CC1)C31CO1	2849.1	Semi standard non polar	33892256
Anguidol,2TBDMS,isomer #2	CC1=CC2OC3C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1)C31CO1	2809.3	Semi standard non polar	33892256
Anguidol,2TBDMS,isomer #3	CC1=CC2OC3C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C2(CO[Si](C)(C)C(C)(C)C)CC1)C31CO1	2813.1	Semi standard non polar	33892256
Anguidol,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)CC1)C31CO1	3031.8	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 - Anguidol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-3980000000-70e0c82b919ac960d454	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anguidol GC-MS (3 TMS) - 70eV, Positive	splash10-000t-7964800000-3fe4b14d05f42aabb777	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anguidol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anguidol 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 - Anguidol 10V, Positive-QTOF	splash10-0159-0090000000-464ef52cd83df1b85f0b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 20V, Positive-QTOF	splash10-066s-1590000000-80f55d84841d3b245048	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 40V, Positive-QTOF	splash10-0gba-9640000000-31027155a4571b4c96c1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 10V, Negative-QTOF	splash10-001i-0090000000-dafc5573bf4d9a60e7dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 20V, Negative-QTOF	splash10-0gx0-0390000000-441c56c96bb039aec8cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 40V, Negative-QTOF	splash10-0a4j-6900000000-783e38eac8480236c061	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 10V, Negative-QTOF	splash10-001i-0090000000-4206ab54dd729eeefe27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 20V, Negative-QTOF	splash10-001i-0190000000-a703d689dc48fee95783	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 40V, Negative-QTOF	splash10-0uec-1390000000-eef9ee988a3cf07e6528	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 10V, Positive-QTOF	splash10-001i-0090000000-0d73455ff384d5026de7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 20V, Positive-QTOF	splash10-00lr-0190000000-7cb1ce92533c3aa5266c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anguidol 40V, Positive-QTOF	splash10-0zgi-4090000000-4789e9a33c6444e84c05	2021-09-24	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

FDB014624

KNApSAcK ID

C00012642

Chemspider ID

2807424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3570295

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 Anguidol (HMDB0035846)

MOL for HMDB0035846 (Anguidol)

3D MOL for HMDB0035846 (Anguidol)

3D SDF for HMDB0035846 (Anguidol)

3D-SDF for HMDB0035846 (Anguidol)

PDB for HMDB0035846 (Anguidol)

3D PDB for HMDB0035846 (Anguidol)

SMILES for HMDB0035846 (Anguidol)

INCHI for HMDB0035846 (Anguidol)

Structure for HMDB0035846 (Anguidol)

3D Structure for HMDB0035846 (Anguidol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra