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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:29 UTC

Update Date

2021-09-26 22:57:35 UTC

HMDB ID

HMDB0247720

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman

Description

5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,6-dihydroxy-3-phenyl-1-aminomethylisochroman is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247720
     RDKit          3D
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman
 37 39  0  0  0  0  0  0  0  0999 V2000
    1.8623    3.0631    0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.6703   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.3267   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    1.3575   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.0950   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    0.0267   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    0.6104    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    0.4858    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.2107    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.7987   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.6719   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.9301    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.8998    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.1926   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.1866   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.8856   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -1.9672    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -3.0403    0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -1.9731    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -3.0560    1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.6776    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    3.6573    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.7055   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    3.4034   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.1944   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.2000   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.1586    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.9601    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -0.3240    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3602   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.1692   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.6510    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.9106    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0340   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.8619   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -3.8344    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -3.0612    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 14  3  1  0
 11  6  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
M  END


  Mrv1652309112102472D          

 20 22  0  0  0  0            999 V2000
    0.0000   -0.0000    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 O   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
    0.7145   -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
    1.4289   -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
    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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
   -2.8579   -0.0000    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247720

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2

> <INCHI_KEY>
SUHGRZPINGKYNV-UHFFFAOYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.316

> <EXACT_MASS>
271.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.332969973656027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.8693669649898788

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.739153703830954

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.531806469944502

> <JCHEM_PKA_STRONGEST_BASIC>
8.842546356352232

> <JCHEM_POLAR_SURFACE_AREA>
75.71

> <JCHEM_REFRACTIVITY>
76.79930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247720
     RDKit          3D
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman
 37 39  0  0  0  0  0  0  0  0999 V2000
    1.8623    3.0631    0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.6703   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.3267   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    1.3575   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.0950   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    0.0267   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    0.6104    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    0.4858    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.2107    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.7987   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.6719   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.9301    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.8998    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.1926   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.1866   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.8856   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -1.9672    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -3.0403    0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -1.9731    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -3.0560    1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.6776    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    3.6573    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.7055   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    3.4034   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.1944   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.2000   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.1586    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.9601    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -0.3240    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3602   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.1692   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.6510    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.9106    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0340   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.8619   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -3.8344    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -3.0612    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 14  3  1  0
 11  6  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13    4   14                                                       
CONECT   14   13                                                            
CONECT   15    2   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0247720
HETATM    1  N1  UNL     1       1.862   3.063   0.752  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.604   2.670  -0.599  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.931   1.327  -0.714  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.317   1.358  -0.047  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.860   0.095  -0.241  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.301   0.027  -0.050  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.988   0.610   0.993  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.358   0.486   1.086  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.097  -0.211   0.165  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.429  -0.799  -0.881  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.050  -0.672  -0.972  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.196  -0.930   0.659  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.254  -0.900   0.335  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.765   0.193  -0.322  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.103   0.187  -0.606  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.926  -0.886  -0.243  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.412  -1.967   0.410  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.203  -3.040   0.779  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.080  -1.973   0.698  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.520  -3.056   1.361  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.713   3.678   0.771  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.081   3.657   1.123  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.446   2.705  -1.285  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.850   3.403  -1.024  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.669   1.194  -1.801  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.600  -0.200  -1.278  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.431   1.159   1.723  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.869   0.960   1.924  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.175  -0.324   0.214  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.000  -1.360  -1.629  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.583  -1.169  -1.836  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.382  -0.651   1.716  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.663  -1.911   0.400  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.534   1.034  -1.125  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.987  -0.862  -0.482  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.809  -3.834   1.262  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.547  -3.061   1.571  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   23   24
CONECT    3    4   14   25
CONECT    4    5
CONECT    5    6   12   26
CONECT    6    7    7   11
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   31
CONECT   12   13   32   33
CONECT   13   14   14   19
CONECT   14   15
CONECT   15   16   16   34
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20
CONECT   20   37
END

HMDB0247720
     RDKit          3D
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman
 37 39  0  0  0  0  0  0  0  0999 V2000
    1.8623    3.0631    0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.6703   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.3267   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    1.3575   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.0950   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    0.0267   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    0.6104    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    0.4858    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.2107    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.7987   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.6719   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.9301    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.8998    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.1926   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.1866   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.8856   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -1.9672    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -3.0403    0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -1.9731    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -3.0560    1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.6776    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    3.6573    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.7055   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    3.4034   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.1944   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.2000   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.1586    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.9601    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -0.3240    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3602   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.1692   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.6510    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.9106    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0340   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.8619   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -3.8344    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -3.0612    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 14  3  1  0
 11  6  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇NO₃

Average Molecular Weight

271.316

Monoisotopic Molecular Weight

271.120843411

IUPAC Name

1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol

Traditional Name

1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol

CAS Registry Number

Not Available

SMILES

NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2

InChI Key

SUHGRZPINGKYNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Dialkyl ether
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.22	ALOGPS
logP	1.87	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.8 m³·mol⁻¹	ChemAxon
Polarizability	29.33 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
DeepCCS	[M+H]+	164.89	30932474
DeepCCS	[M-H]-	162.532	30932474
DeepCCS	[M-2H]-	195.417	30932474
DeepCCS	[M+Na]+	170.983	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.6	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	167.0	32859911
AllCCS	[M+HCOO]-	166.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.9841 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1222.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	424.5 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	440.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	288.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	839.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	359.8 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	1072.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	310.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.4 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	45.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman	NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1	3541.2	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman	NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1	2632.9	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman	NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1	2605.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #1	C[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	2665.1	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #1	C[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	2612.3	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #1	C[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	2919.4	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2698.5	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2802.7	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	3039.9	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2666.2	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2775.4	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	3054.3	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2735.8	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2750.1	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C	2870.4	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3260.7	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3249.5	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3233.8	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.4	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.8	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.2	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.7	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3371.9	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3302.7	Standard polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3587.1	Semi standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3514.3	Standard non polar	33892256
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (Non-derivatized) - 70eV, Positive	splash10-02a6-3930000000-afd5e1e3af8c53a9e8b9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 10V, Positive-QTOF	splash10-00di-0090000000-1179472288b4abe37c23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 20V, Positive-QTOF	splash10-0ab9-0190000000-42e0b00b534023065494	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 40V, Positive-QTOF	splash10-000f-3960000000-6182eb202bf427b2281f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 10V, Negative-QTOF	splash10-00di-0090000000-709281ec1f41d7419e20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 20V, Negative-QTOF	splash10-00di-0290000000-585427409f62d0acf0db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 40V, Negative-QTOF	splash10-004i-9620000000-65c55d61595b230df5d3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3714188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4518925

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman (HMDB0247720)

MOL for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

3D MOL for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

3D SDF for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

3D-SDF for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

PDB for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

3D PDB for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

SMILES for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

INCHI for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

Structure for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

3D Structure for HMDB0247720 (5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra