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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:48:43 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039381

Secondary Accession Numbers

HMDB39381

Metabolite Identification

Common Name

Americanol A

Description

Americanol A belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Americanol A has been detected, but not quantified in, fruits. This could make americanol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Americanol A.

Structure

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

HMDB0039381
     RDKit          3D
Americanol A
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.8025    1.0622    2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    1.4200    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    0.5080    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -0.1575   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.1639   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.5330   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.6513   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -0.4213   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.0629    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0623    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.1764    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.2996    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.7016    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    2.5632    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.7092    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -0.6949    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.2299   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    0.2207   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -0.7142   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9527   -0.7175   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -1.6382    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -2.5764    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.6250    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.5342   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0949    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.8550    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409    2.3465    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    0.3991   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.7994   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.7225   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.9374   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.2869    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    0.0408    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    1.7221    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    2.0166   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    3.4579    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -1.7156    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    0.9659   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    0.9410   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -1.3726    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -3.2546    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.3688    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 10  5  1  0
 23 16  1  0
 24  8  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv0541 05061311042D          

 24 26  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039381

> <DATABASE_NAME>
hmdb

> <SMILES>
OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1-

> <INCHI_KEY>
NKYXNCKZTCGVJJ-UPHRSURJSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.3319

> <EXACT_MASS>
330.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94302123410684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.8757188493333334

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.653420039302496

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20726410700695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526352511898459

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
88.357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039381
     RDKit          3D
Americanol A
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.8025    1.0622    2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    1.4200    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    0.5080    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -0.1575   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.1639   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.5330   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.6513   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -0.4213   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.0629    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0623    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.1764    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.2996    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.7016    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    2.5632    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.7092    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -0.6949    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.2299   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    0.2207   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -0.7142   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9527   -0.7175   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -1.6382    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -2.5764    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.6250    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.5342   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0949    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.8550    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409    2.3465    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    0.3991   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.7994   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.7225   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.9374   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.2869    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    0.0408    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    1.7221    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    2.0166   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    3.4579    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -1.7156    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    0.9659   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    0.9410   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -1.3726    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -3.2546    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.3688    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 10  5  1  0
 23 16  1  0
 24  8  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   11                                                       
CONECT    3    6   11                                                       
CONECT    4    5   12                                                       
CONECT    5    4   13                                                       
CONECT    6    3   15                                                       
CONECT    7    1   19                                                       
CONECT    8   11   16                                                       
CONECT    9   12   14                                                       
CONECT   10   17   20                                                       
CONECT   11    2    3    8                                                  
CONECT   12    4    9   18                                                  
CONECT   13    5   14   21                                                  
CONECT   14    9   13   22                                                  
CONECT   15    6   16   24                                                  
CONECT   16    8   15   23                                                  
CONECT   17   10   18   23                                                  
CONECT   18   12   17   24                                                  
CONECT   19    7                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   16   17                                                       
CONECT   24   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0039381
HETATM    1  O1  UNL     1       5.802   1.062   2.372  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.400   1.420   1.089  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.848   0.508   0.043  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.065  -0.157  -0.731  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.615  -0.164  -0.724  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.948  -0.533  -1.911  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.586  -0.651  -1.969  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.772  -0.421  -0.884  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.409  -0.063   0.277  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.807   0.062   0.356  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.614   0.176   1.393  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.794   0.300   1.305  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.225   1.702   0.976  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.769   2.563   1.979  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.281  -0.709   0.320  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.751  -0.695   0.125  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.386   0.230  -0.676  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.770   0.221  -0.842  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.562  -0.714  -0.210  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.953  -0.718  -0.381  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.926  -1.638   0.590  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.748  -2.576   1.220  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.554  -1.625   0.751  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.607  -0.534  -0.923  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.073   0.095   2.405  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.416   1.855   1.037  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.141   2.346   0.915  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.953   0.399  -0.063  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.597  -0.799  -1.486  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.561  -0.722  -2.787  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.069  -0.937  -2.897  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.207   0.287   1.336  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.191   0.041   2.311  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.342   1.722   1.057  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.924   2.017  -0.035  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.191   3.458   1.780  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.933  -1.716   0.688  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.780   0.966  -1.176  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.282   0.941  -1.468  1.00  0.00           H  
HETATM   40  H16 UNL     1      -7.556  -1.373   0.055  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.281  -3.255   1.808  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.079  -2.369   1.391  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   26   27
CONECT    3    4    4   28
CONECT    4    5   29
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   24
CONECT    9   10   10   11
CONECT   10   32
CONECT   11   12
CONECT   12   13   15   33
CONECT   13   14   34   35
CONECT   14   36
CONECT   15   16   24   37
CONECT   16   17   17   23
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   21
CONECT   20   40
CONECT   21   22   23   23
CONECT   22   41
CONECT   23   42
END

HMDB0039381
     RDKit          3D
Americanol A
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.8025    1.0622    2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    1.4200    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    0.5080    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -0.1575   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.1639   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.5330   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.6513   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -0.4213   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.0629    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0623    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.1764    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.2996    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.7016    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    2.5632    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.7092    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -0.6949    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.2299   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    0.2207   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -0.7142   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9527   -0.7175   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -1.6382    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -2.5764    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.6250    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.5342   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0949    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.8550    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409    2.3465    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    0.3991   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.7994   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.7225   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.9374   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.2869    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    0.0408    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    1.7221    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    2.0166   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    3.4579    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -1.7156    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    0.9659   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    0.9410   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -1.3726    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -3.2546    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.3688    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 10  5  1  0
 23 16  1  0
 24  8  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₆

Average Molecular Weight

330.3319

Monoisotopic Molecular Weight

330.110338308

IUPAC Name

4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

Traditional Name

4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

CAS Registry Number

133838-65-0

SMILES

OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1-

InChI Key

NKYXNCKZTCGVJJ-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Benzo-1,4-dioxane
Catechol
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Para-dioxin
Benzenoid
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039381)
Cytoplasm (HMDB: HMDB0039381)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039381)

Source

Exogenous

Exogenous (HMDB: HMDB0039381)

Food

Food (HMDB: HMDB0039381)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039381)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039381)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 128 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	701.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.88	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.36 m³·mol⁻¹	ChemAxon
Polarizability	33.94 Å³	ChemAxon
Number of Rings	3	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]+	178.735	31661259
DarkChem	[M-H]-	174.714	31661259
DeepCCS	[M+H]+	186.776	30932474
DeepCCS	[M-H]-	184.188	30932474
DeepCCS	[M-2H]-	218.835	30932474
DeepCCS	[M+Na]+	194.734	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.6	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.59 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.34 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8237 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.61 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1698.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	435.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	373.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	165.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	787.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	381.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1102.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	181.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	67.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Americanol A	OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1	3804.7	Standard polar	33892256
Americanol A	OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1	3177.9	Standard non polar	33892256
Americanol A	OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1	3346.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Americanol A,1TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO)OC2=C1	3321.8	Semi standard non polar	33892256
Americanol A,1TMS,isomer #2	C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O)=C1	3228.2	Semi standard non polar	33892256
Americanol A,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)=CC=C1O	3215.7	Semi standard non polar	33892256
Americanol A,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O	3229.7	Semi standard non polar	33892256
Americanol A,2TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC2=C1	3186.8	Semi standard non polar	33892256
Americanol A,2TMS,isomer #2	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC2=C1	3248.5	Semi standard non polar	33892256
Americanol A,2TMS,isomer #3	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC2=C1	3240.9	Semi standard non polar	33892256
Americanol A,2TMS,isomer #4	C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C)C(O)=C1	3171.4	Semi standard non polar	33892256
Americanol A,2TMS,isomer #5	C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O[Si](C)(C)C)=C1	3161.2	Semi standard non polar	33892256
Americanol A,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O[Si](C)(C)C	3241.2	Semi standard non polar	33892256
Americanol A,3TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO[Si](C)(C)C)OC2=C1	3147.6	Semi standard non polar	33892256
Americanol A,3TMS,isomer #2	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO[Si](C)(C)C)OC2=C1	3149.8	Semi standard non polar	33892256
Americanol A,3TMS,isomer #3	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(CO)OC2=C1	3241.5	Semi standard non polar	33892256
Americanol A,3TMS,isomer #4	C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3164.8	Semi standard non polar	33892256
Americanol A,4TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(CO[Si](C)(C)C)OC2=C1	3155.0	Semi standard non polar	33892256
Americanol A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO)OC2=C1	3599.6	Semi standard non polar	33892256
Americanol A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O)=C1	3505.1	Semi standard non polar	33892256
Americanol A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)=CC=C1O	3502.3	Semi standard non polar	33892256
Americanol A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O	3525.9	Semi standard non polar	33892256
Americanol A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1	3745.3	Semi standard non polar	33892256
Americanol A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(CO)OC2=C1	3771.9	Semi standard non polar	33892256
Americanol A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO)OC2=C1	3750.4	Semi standard non polar	33892256
Americanol A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3698.5	Semi standard non polar	33892256
Americanol A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3676.9	Semi standard non polar	33892256
Americanol A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O[Si](C)(C)C(C)(C)C	3731.8	Semi standard non polar	33892256
Americanol A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1	3920.0	Semi standard non polar	33892256
Americanol A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1	3904.3	Semi standard non polar	33892256
Americanol A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO)OC2=C1	3955.3	Semi standard non polar	33892256
Americanol A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3869.9	Semi standard non polar	33892256
Americanol A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1	4065.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Americanol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvk-1697000000-35e8150745a698447fb5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Americanol A GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-3000049000-5d80e55ca0ab6e8a852d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Americanol A 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 - Americanol A 10V, Positive-QTOF	splash10-03e9-0529000000-3ff15986821e50360a0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 20V, Positive-QTOF	splash10-01p9-1695000000-2ccbf20ff345280bff75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 40V, Positive-QTOF	splash10-0a59-1900000000-8ffc4e535400b9b13810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 10V, Negative-QTOF	splash10-004i-0029000000-0c0ea806db6aa8ab6530	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 20V, Negative-QTOF	splash10-01r2-1679000000-579cad204fea5d3b9efd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 40V, Negative-QTOF	splash10-000t-2910000000-d77921f77e0040e711e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 10V, Negative-QTOF	splash10-004r-0079000000-eb37de69ab6cf6f52cbe	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 20V, Negative-QTOF	splash10-02wj-0392000000-ba46972a9f50efdbcee2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 40V, Negative-QTOF	splash10-0159-1690000000-ff7d25701757567078a4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 10V, Positive-QTOF	splash10-01q9-0039000000-79c07c12372f77484be3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 20V, Positive-QTOF	splash10-0irr-0396000000-12bed66696e5b52393f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americanol A 40V, Positive-QTOF	splash10-00fr-1951000000-5fa26254e6a493d3ab03	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

FDB018946

KNApSAcK ID

C00032702

Chemspider ID

35014787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752624

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1876741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Americanol A (HMDB0039381)

MOL for HMDB0039381 (Americanol A)

3D MOL for HMDB0039381 (Americanol A)

3D SDF for HMDB0039381 (Americanol A)

3D-SDF for HMDB0039381 (Americanol A)

PDB for HMDB0039381 (Americanol A)

3D PDB for HMDB0039381 (Americanol A)

SMILES for HMDB0039381 (Americanol A)

INCHI for HMDB0039381 (Americanol A)

Structure for HMDB0039381 (Americanol A)

3D Structure for HMDB0039381 (Americanol A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra