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Showing metabocard for Bisnoryangonin (HMDB0303165)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:54:00 UTC
Update Date2021-09-23 23:54:00 UTC
HMDB IDHMDB0303165
Secondary Accession NumbersNone
Metabolite Identification
Common NameBisnoryangonin
DescriptionBisnoryangonin is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. Bisnoryangonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Bisnoryangonin can be found in a number of food items such as pepper (c. baccatum), celeriac, french plantain, and olive, which makes bisnoryangonin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303165 (Bisnoryangonin)


  Mrv0541 02241215422D          

 17 18  0  0  0  0            999 V2000
    1.0728    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303165 (Bisnoryangonin)

HMDB0303165
     RDKit          3D
Bisnoryangonin
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.0536   -2.2609    1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -1.2477    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.4104    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    0.7138   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    1.5997   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.9490   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.0684    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    0.3279   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.5163    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.3209    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.2474    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.0955    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.0125   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.1108   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    0.9276   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    0.7452   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.9828    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.5893    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491    1.4020   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    1.8264   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.1844   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.3968    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.1139    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.8047    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324    0.8738   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    1.7669   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    1.5034   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7 17  1  0
 17  2  1  0
 16 10  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
M  END
Download

3D SDF for HMDB0303165 (Bisnoryangonin)


  Mrv0541 02241215422D          

 17 18  0  0  0  0            999 V2000
    1.0728    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303165

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+

> <INCHI_KEY>
ORVQWHLMVLOZPX-ZZXKWVIFSA-N

> <FORMULA>
C13H10O4

> <MOLECULAR_WEIGHT>
230.2161

> <EXACT_MASS>
230.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.382561710664767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2230971640000003

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.474734532782755

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.38835792313139

> <JCHEM_PKA_STRONGEST_BASIC>
-5.951770618045129

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
65.97040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis-noryangonin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303165 (Bisnoryangonin)

HMDB0303165
     RDKit          3D
Bisnoryangonin
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.0536   -2.2609    1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -1.2477    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.4104    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    0.7138   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    1.5997   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.9490   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.0684    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    0.3279   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.5163    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.3209    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.2474    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.0955    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.0125   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.1108   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    0.9276   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    0.7452   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.9828    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.5893    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491    1.4020   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    1.8264   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.1844   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.3968    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.1139    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.8047    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324    0.8738   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    1.7669   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    1.5034   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7 17  1  0
 17  2  1  0
 16 10  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
M  END
Download

PDB for HMDB0303165 (Bisnoryangonin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.003   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.003  -0.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.336  -1.156   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.667  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.667   1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.336   1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.003  -1.156   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.336   3.466   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.669  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.664  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.998  -1.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.333  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.667  -1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.667  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.333  -3.466   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.998  -2.695   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.003  -3.466   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0303165 (Bisnoryangonin)

COMPND    HMDB0303165
HETATM    1  O1  UNL     1       4.054  -2.261   1.498  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.665  -1.248   0.858  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.636  -0.410   0.351  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.240   0.714  -0.358  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.184   1.600  -0.896  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.890   0.949  -0.526  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.976   0.068   0.010  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.532   0.328  -0.175  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.321  -0.516   0.339  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.755  -0.321   0.194  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.637  -1.247   0.759  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.993  -1.096   0.643  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.511  -0.013  -0.042  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.890   0.111  -0.141  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.686   0.928  -0.616  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.309   0.745  -0.481  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.395  -0.983   0.673  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.698  -0.589   0.479  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.149   1.402  -0.757  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.549   1.826  -1.079  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.205   1.184  -0.715  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.000  -1.397   0.894  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.256  -2.114   1.306  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.669  -1.805   1.075  1.00  0.00           H  
HETATM   25  H8  UNL     1      -6.332   0.874  -0.624  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.110   1.767  -1.147  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.703   1.503  -0.945  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5    6
CONECT    5   19
CONECT    6    7    7   20
CONECT    7    8   17
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   16
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   15
CONECT   14   25
CONECT   15   16   16   26
CONECT   16   27
END
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SMILES for HMDB0303165 (Bisnoryangonin)

OC1=CC=C(\C=C\C2=CC(O)=CC(=O)O2)C=C1
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INCHI for HMDB0303165 (Bisnoryangonin)

InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10O4
Average Molecular Weight230.2161
Monoisotopic Molecular Weight230.057908808
IUPAC Name4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H-pyran-2-one
Traditional Namebis-noryangonin
CAS Registry NumberNot Available
SMILES
OC1=CC=C(\C=C\C2=CC(O)=CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+
InChI KeyORVQWHLMVLOZPX-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.23ALOGPS
logP2.22ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.39ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.97 m³·mol⁻¹ChemAxon
Polarizability23.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.56832859911
AllCCS[M+H-H2O]+146.24832859911
AllCCS[M+Na]+155.75232859911
AllCCS[M+NH4]+154.59232859911
AllCCS[M-H]-149.35132859911
AllCCS[M+Na-2H]-148.99732859911
AllCCS[M+HCOO]-148.72332859911
DeepCCS[M+H]+154.53730932474
DeepCCS[M-H]-152.14230932474
DeepCCS[M-2H]-185.28330932474
DeepCCS[M+Na]+160.5930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 10V, Positive-QTOFsplash10-001i-0090000000-4e639f76661f750e3c472016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 20V, Positive-QTOFsplash10-001i-0690000000-43d9918853ad3ac87b3d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 40V, Positive-QTOFsplash10-029e-4910000000-fc83d583855d69bbbe032016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 10V, Negative-QTOFsplash10-004i-0490000000-ba48f9c90d7059f256232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 20V, Negative-QTOFsplash10-004i-1590000000-0ce9b2f8ca566ce107412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 40V, Negative-QTOFsplash10-0006-4900000000-6f312845b448e58b14a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 10V, Positive-QTOFsplash10-001i-0190000000-f64441dde54ea5e9e6a52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 20V, Positive-QTOFsplash10-003s-0960000000-27a54937e65447779e572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 40V, Positive-QTOFsplash10-004l-6900000000-85984181a053f159d0e42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 10V, Negative-QTOFsplash10-004i-0690000000-e64b3bec0d4066ba06742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 20V, Negative-QTOFsplash10-002f-0910000000-cf5edff5e086e99cbe4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnoryangonin 40V, Negative-QTOFsplash10-014l-5900000000-81648322d3b91f231d3d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008279
KNApSAcK IDNot Available
Chemspider ID20118153
KEGG Compound IDC12085
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54680478
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available