Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:46 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039740

Secondary Accession Numbers

HMDB39740

Metabolite Identification

Common Name

Isoamericanol A

Description

Isoamericanol 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. Isoamericanol A has been detected, but not quantified in, american pokeweeds (Phytolacca americana) and fruits. This could make isoamericanol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoamericanol A.

Structure

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

HMDB0039740
     RDKit          3D
Isoamericanol A
 42 44  0  0  0  0  0  0  0  0999 V2000
   -6.8326    1.0234   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820   -0.1580   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    0.3751    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    0.3162    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.3167    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.3409   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.8124   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2573   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.2109    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.2453    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.3371    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.4436    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.4566    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.4965   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.3224   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    2.1458   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.9782   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.1126    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.9207    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.2912    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.5976   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.6925   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.6853   -2.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -1.6241   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    1.6471   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490   -0.4809   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -0.9172   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    0.9009    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.8166    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.8867   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -2.6268   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.0573    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.8387    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    1.6415   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    3.1421   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    2.8666    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.1853    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.5267    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -2.5581    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -2.6579   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.7772   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.8690   -3.0688 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 10  5  1  0
 20 13  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
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv0541 05061311222D          

 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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    3.5724   -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
   -0.7145   -1.2375    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    0.7145   -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
    2.1434   -1.2375    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    1.4289    0.0000    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
  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 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039740

> <DATABASE_NAME>
hmdb

> <SMILES>
OC\C=C/C1=CC2=C(OC(CO)C(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)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1-

> <INCHI_KEY>
PPZYUSOIUGJLFB-UPHRSURJSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.3319

> <EXACT_MASS>
330.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08195924653933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(hydroxymethyl)-7-[(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>
12.653420041336386

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207264099808981

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526351815652445

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
88.357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(hydroxymethyl)-7-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039740
     RDKit          3D
Isoamericanol A
 42 44  0  0  0  0  0  0  0  0999 V2000
   -6.8326    1.0234   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820   -0.1580   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    0.3751    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    0.3162    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.3167    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.3409   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.8124   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2573   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.2109    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.2453    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.3371    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.4436    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.4566    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.4965   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.3224   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    2.1458   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.9782   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.1126    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.9207    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.2912    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.5976   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.6925   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.6853   -2.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -1.6241   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    1.6471   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490   -0.4809   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -0.9172   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    0.9009    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.8166    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.8867   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -2.6268   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.0573    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.8387    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    1.6415   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    3.1421   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    2.8666    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.1853    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.5267    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -2.5581    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -2.6579   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.7772   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.8690   -3.0688 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 10  5  1  0
 20 13  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
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   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  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   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  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   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   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -3.080   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   23                                                  
CONECT   16    8   15   24                                                  
CONECT   17   10   18   23                                                  
CONECT   18   12   17   24                                                  
CONECT   19    7                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15   17                                                       
CONECT   24   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0039740
HETATM    1  O1  UNL     1      -6.833   1.023  -0.825  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.282  -0.158  -0.154  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.736   0.375   1.076  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.529   0.316   1.489  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.406  -0.317   0.836  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.425  -1.341  -0.058  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.281  -1.812  -0.722  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.061  -1.257  -0.497  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.012  -0.211   0.414  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.125   0.245   1.056  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.240   0.337   0.627  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.411  -0.444   0.536  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.591   0.457   0.301  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.554   1.496  -0.607  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.635   2.322  -0.825  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.816   2.146  -0.137  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.915   2.978  -0.353  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.870   1.113   0.774  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.051   0.921   1.475  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.782   0.291   0.984  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.366  -1.598  -0.375  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.481  -1.692  -1.375  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.519  -0.685  -2.301  1.00  0.00           O  
HETATM   24  O6  UNL     1       0.134  -1.624  -1.079  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.070   1.647  -0.818  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.549  -0.481  -0.909  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.060  -0.917  -0.058  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.518   0.901   1.717  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.335   0.817   2.476  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.348  -1.887  -0.234  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.353  -2.627  -1.423  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.094   1.057   1.765  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.563  -0.839   1.589  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.628   1.641  -1.151  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.589   3.142  -1.549  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.787   2.867   0.139  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.171   0.185   2.160  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.816  -0.527   1.702  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.393  -2.558   0.204  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.339  -2.658  -1.926  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.474  -1.777  -0.876  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.889  -0.869  -3.069  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   21   33
CONECT   13   14   14   20
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   18
CONECT   17   36
CONECT   18   19   20   20
CONECT   19   37
CONECT   20   38
CONECT   21   22   24   39
CONECT   22   23   40   41
CONECT   23   42
END

HMDB0039740
     RDKit          3D
Isoamericanol A
 42 44  0  0  0  0  0  0  0  0999 V2000
   -6.8326    1.0234   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820   -0.1580   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    0.3751    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    0.3162    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.3167    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.3409   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.8124   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2573   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.2109    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.2453    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.3371    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.4436    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.4566    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.4965   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.3224   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    2.1458   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.9782   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.1126    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.9207    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.2912    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.5976   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.6925   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.6853   -2.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -1.6241   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    1.6471   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490   -0.4809   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -0.9172   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    0.9009    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.8166    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.8867   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -2.6268   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.0573    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.8387    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    1.6415   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    3.1421   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    2.8666    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.1853    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.5267    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -2.5581    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -2.6579   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.7772   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.8690   -3.0688 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 10  5  1  0
 20 13  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
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Thioadenosine	HMDB
Isoamericanol	HMDB

Chemical Formula

C₁₈H₁₈O₆

Average Molecular Weight

330.3319

Monoisotopic Molecular Weight

330.110338308

IUPAC Name

4-[3-(hydroxymethyl)-7-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

Traditional Name

4-[3-(hydroxymethyl)-7-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

CAS Registry Number

121620-06-2

SMILES

OC\C=C/C1=CC2=C(OC(CO)C(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)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1-

InChI Key

PPZYUSOIUGJLFB-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: HMDB0039740)
Cytoplasm (HMDB: HMDB0039740)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039740)

Source

Exogenous

Food

Food (HMDB: HMDB0039740)

Vegetable

Shoot vegetable

American pokeweed (FooDB: FOOD00437)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039740)

Not Available

Nutrient (HMDB: HMDB0039740)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 - 159 °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	34.08 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]+	179.49	31661259
DarkChem	[M-H]-	175.25	31661259
DeepCCS	[M+H]+	184.462	30932474
DeepCCS	[M-H]-	181.955	30932474
DeepCCS	[M-2H]-	216.521	30932474
DeepCCS	[M+Na]+	192.521	30932474
AllCCS	[M+H]+	177.6	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	177.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoamericanol A	OC\C=C/C1=CC2=C(OC(CO)C(O2)C2=CC(O)=C(O)C=C2)C=C1	3777.2	Standard polar	33892256
Isoamericanol A	OC\C=C/C1=CC2=C(OC(CO)C(O2)C2=CC(O)=C(O)C=C2)C=C1	3182.3	Standard non polar	33892256
Isoamericanol A	OC\C=C/C1=CC2=C(OC(CO)C(O2)C2=CC(O)=C(O)C=C2)C=C1	3349.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoamericanol A,1TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O)C(O)=C3)OC2=C1	3327.4	Semi standard non polar	33892256
Isoamericanol A,1TMS,isomer #2	C[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O)C(O)=C1	3234.7	Semi standard non polar	33892256
Isoamericanol A,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(/C=C\CO)=CC=C3OC2CO)=CC=C1O	3228.2	Semi standard non polar	33892256
Isoamericanol A,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(/C=C\CO)=CC=C3OC2CO)C=C1O	3243.9	Semi standard non polar	33892256
Isoamericanol A,2TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3251.6	Semi standard non polar	33892256
Isoamericanol A,2TMS,isomer #2	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3243.1	Semi standard non polar	33892256
Isoamericanol A,2TMS,isomer #3	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)OC2=C1	3196.1	Semi standard non polar	33892256
Isoamericanol A,2TMS,isomer #4	C[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O[Si](C)(C)C)C(O)=C1	3174.8	Semi standard non polar	33892256
Isoamericanol A,2TMS,isomer #5	C[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O)C(O[Si](C)(C)C)=C1	3165.9	Semi standard non polar	33892256
Isoamericanol A,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(/C=C\CO)=CC=C3OC2CO)C=C1O[Si](C)(C)C	3249.3	Semi standard non polar	33892256
Isoamericanol A,3TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3241.2	Semi standard non polar	33892256
Isoamericanol A,3TMS,isomer #2	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3149.2	Semi standard non polar	33892256
Isoamericanol A,3TMS,isomer #3	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3150.6	Semi standard non polar	33892256
Isoamericanol A,3TMS,isomer #4	C[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3168.5	Semi standard non polar	33892256
Isoamericanol A,4TMS,isomer #1	C[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3157.9	Semi standard non polar	33892256
Isoamericanol A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O)C(O)=C3)OC2=C1	3598.9	Semi standard non polar	33892256
Isoamericanol A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O)C(O)=C1	3511.1	Semi standard non polar	33892256
Isoamericanol A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(/C=C\CO)=CC=C3OC2CO)=CC=C1O	3514.1	Semi standard non polar	33892256
Isoamericanol A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(/C=C\CO)=CC=C3OC2CO)C=C1O	3539.2	Semi standard non polar	33892256
Isoamericanol A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3769.1	Semi standard non polar	33892256
Isoamericanol A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3746.6	Semi standard non polar	33892256
Isoamericanol A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)OC2=C1	3744.7	Semi standard non polar	33892256
Isoamericanol A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3705.6	Semi standard non polar	33892256
Isoamericanol A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3684.2	Semi standard non polar	33892256
Isoamericanol A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(/C=C\CO)=CC=C3OC2CO)C=C1O[Si](C)(C)C(C)(C)C	3738.3	Semi standard non polar	33892256
Isoamericanol A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3947.4	Semi standard non polar	33892256
Isoamericanol A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3922.3	Semi standard non polar	33892256
Isoamericanol A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3905.6	Semi standard non polar	33892256
Isoamericanol A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC2=CC=C(/C=C\CO)C=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3878.7	Semi standard non polar	33892256
Isoamericanol A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(CO[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4061.7	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 - Isoamericanol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h2b-1697000000-be5fa8589bbaf37c246a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamericanol A GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-3000049000-fa138d31fe70a3c77e5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamericanol 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 - Isoamericanol A 10V, Positive-QTOF	splash10-03e9-0529000000-d530e48f65a479037419	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 20V, Positive-QTOF	splash10-01p9-1594000000-15608414a225c5b2f2e8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 40V, Positive-QTOF	splash10-001j-1900000000-3af7b3eef76088369e44	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 10V, Negative-QTOF	splash10-004i-0029000000-de7ed01c2b5bc2c90145	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 20V, Negative-QTOF	splash10-01r2-1679000000-232ece0ad7edd63e0a81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 40V, Negative-QTOF	splash10-000t-2910000000-9dff8cbb4df5af0bec04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 10V, Positive-QTOF	splash10-01q9-0029000000-1d32fd01a31ef799c6cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 20V, Positive-QTOF	splash10-03yi-0968000000-1a48347ec68cdd043a2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 40V, Positive-QTOF	splash10-06si-0792000000-f31e3593a8adfa99e9af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 10V, Negative-QTOF	splash10-004i-0079000000-36710b5f55df1b3726d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 20V, Negative-QTOF	splash10-02bs-0492000000-d68a4b241b1aabc6f458	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamericanol A 40V, Negative-QTOF	splash10-014r-1690000000-16054df12a99e999d1ed	2021-09-22	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

FDB019382

KNApSAcK ID

C00033058

Chemspider ID

35014869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752715

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879931

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 Isoamericanol A (HMDB0039740)

MOL for HMDB0039740 (Isoamericanol A)

3D MOL for HMDB0039740 (Isoamericanol A)

3D SDF for HMDB0039740 (Isoamericanol A)

3D-SDF for HMDB0039740 (Isoamericanol A)

PDB for HMDB0039740 (Isoamericanol A)

3D PDB for HMDB0039740 (Isoamericanol A)

SMILES for HMDB0039740 (Isoamericanol A)

INCHI for HMDB0039740 (Isoamericanol A)

Structure for HMDB0039740 (Isoamericanol A)

3D Structure for HMDB0039740 (Isoamericanol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra