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Showing metabocard for Trigoforin (HMDB0029495)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:44 UTC
Update Date2023-02-21 17:18:48 UTC
HMDB IDHMDB0029495
Secondary Accession Numbers
  • HMDB29495
Metabolite Identification
Common NameTrigoforin
DescriptionTrigoforin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Trigoforin has been detected, but not quantified in, fenugreeks (Trigonella foenum-graecum) and herbs and spices. This could make trigoforin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Trigoforin.
Structure
Data?1676999928
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029495 (Trigoforin)


  Mrv0541 02241215572D          

 14 15  0  0  0  0            999 V2000
   -0.3705    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029495 (Trigoforin)

HMDB0029495
     RDKit          3D
Trigoforin
 26 27  0  0  0  0  0  0  0  0999 V2000
    4.2202   -0.0837   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.1864   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.3925   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.4332   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2507   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.3337    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -1.6258    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.8718    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.9131    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    2.0679    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.1759    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    2.0810   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.9827   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.9724   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.8078    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.0709   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.9667    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.3127   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -2.3485   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.4082    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.3331    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.0630   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.8850   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    0.8262    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    0.1462   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.9372   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0029495 (Trigoforin)


  Mrv0541 02241215572D          

 14 15  0  0  0  0            999 V2000
   -0.3705    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1)C(C)=C(C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3

> <INCHI_KEY>
KAFSSZHADPCOBG-UHFFFAOYSA-N

> <FORMULA>
C12H12O2

> <MOLECULAR_WEIGHT>
188.2225

> <EXACT_MASS>
188.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.74314723580629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,7-trimethyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.991726099

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002856785458678

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.228899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,7-trimethylchromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029495 (Trigoforin)

HMDB0029495
     RDKit          3D
Trigoforin
 26 27  0  0  0  0  0  0  0  0999 V2000
    4.2202   -0.0837   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.1864   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.3925   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.4332   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2507   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.3337    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -1.6258    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.8718    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.9131    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    2.0679    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.1759    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    2.0810   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.9827   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.9724   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.8078    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.0709   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.9667    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.3127   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -2.3485   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.4082    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.3331    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.0630   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.8850   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    0.8262    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    0.1462   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.9372   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0029495 (Trigoforin)

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  O   UNK     0      -0.692   1.154   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.692   1.924   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.692   3.464   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.310  -3.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.924  -2.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.924  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.692  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.692  -1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.692  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.692  -3.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.310  -1.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.078  -0.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.078   1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.310   1.924   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11   12                                                            
CONECT   12    8   11   13                                                  
CONECT   13    2   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0029495 (Trigoforin)

COMPND    HMDB0029495
HETATM    1  C1  UNL     1       4.220  -0.084  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.751  -0.186  -0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.090  -1.392  -0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.697  -1.433  -0.082  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.008  -0.251  -0.051  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.384  -0.334   0.021  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.107  -1.626   0.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.077   0.872   0.050  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.543   0.913   0.126  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.384   2.068   0.008  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.996   3.176   0.033  1.00  0.00           O  
HETATM   12  O2  UNL     1      -0.076   2.081  -0.061  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.641   0.983  -0.092  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.007   0.972  -0.163  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.532   0.808   0.301  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.473   0.071  -1.356  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.738  -0.967   0.146  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.621  -2.313  -0.177  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.152  -2.349  -0.049  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.145  -1.408   0.436  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.691  -2.333   0.813  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.227  -2.063  -0.940  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.885   1.885  -0.279  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.879   0.826   1.188  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.041   0.146  -0.523  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.518   1.937  -0.195  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    7   20   21   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   14
CONECT   14   26
END
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SMILES for HMDB0029495 (Trigoforin)

CC1=CC2=C(C=C1)C(C)=C(C)C(=O)O2
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INCHI for HMDB0029495 (Trigoforin)

InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,7-TrimethylcoumarinHMDB
Chemical FormulaC12H12O2
Average Molecular Weight188.2225
Monoisotopic Molecular Weight188.083729628
IUPAC Name3,4,7-trimethyl-2H-chromen-2-one
Traditional Name3,4,7-trimethylchromen-2-one
CAS Registry Number14002-93-8
SMILES
CC1=CC2=C(C=C1)C(C)=C(C)C(=O)O2
InChI Identifier
InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3
InChI KeyKAFSSZHADPCOBG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point112 - 113 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility101.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.85ALOGPS
logP2.99ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability20.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.93531661259
DarkChem[M-H]-141.6831661259
DeepCCS[M+H]+145.97430932474
DeepCCS[M-H]-143.61630932474
DeepCCS[M-2H]-178.23130932474
DeepCCS[M+Na]+153.44930932474
AllCCS[M+H]+136.732859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+142.132859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrigoforinCC1=CC2=C(C=C1)C(C)=C(C)C(=O)O22550.1Standard polar33892256
TrigoforinCC1=CC2=C(C=C1)C(C)=C(C)C(=O)O21774.4Standard non polar33892256
TrigoforinCC1=CC2=C(C=C1)C(C)=C(C)C(=O)O21760.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trigoforin GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vx-0900000000-f4bd4390d62ca3cf58812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trigoforin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trigoforin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 10V, Positive-QTOFsplash10-000i-0900000000-423adc6286315f30e7562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 20V, Positive-QTOFsplash10-000i-0900000000-c60069dd9c17c5ad7bba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 40V, Positive-QTOFsplash10-0gb9-6900000000-1f7fd0962c508e74eb192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 10V, Negative-QTOFsplash10-000i-0900000000-4b4ac4d1336760bead0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 20V, Negative-QTOFsplash10-000i-0900000000-c6918ff0c57c2a33e3d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 40V, Negative-QTOFsplash10-0006-1900000000-d921f6977be3e134c01f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 10V, Negative-QTOFsplash10-000i-0900000000-0efd5563391c35d6cf2a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 20V, Negative-QTOFsplash10-000i-0900000000-950abbb0f5a342514b902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 40V, Negative-QTOFsplash10-0671-1900000000-38cd29fc87fdd9b3cef82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 10V, Positive-QTOFsplash10-000i-0900000000-af07f68248174c3852ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 20V, Positive-QTOFsplash10-000i-1900000000-2ba2b692f332d168a9032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trigoforin 40V, Positive-QTOFsplash10-0006-7900000000-c989db262b5483be829c2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000628
KNApSAcK IDC00057876
Chemspider ID18966845
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12267346
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1809951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .