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Showing metabocard for 7-Amino-4-methylcoumarin (HMDB0247230)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:14:25 UTC
Update Date2021-10-01 18:57:42 UTC
HMDB IDHMDB0247230
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Amino-4-methylcoumarin
Description7-Amino-4-methylcoumarin, also known as coumarin C440 or 4-methyl-7-aminocoumarin, 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). Based on a literature review very few articles have been published on 7-Amino-4-methylcoumarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-amino-4-methylcoumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Amino-4-methylcoumarin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247230 (7-Amino-4-methylcoumarin)

MCM
  Mrv0541 02241213542D          

 13 14  0  0  0  0            999 V2000
   -1.7379   -1.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0247230 (7-Amino-4-methylcoumarin)

HMDB0247230
     RDKit          3D
7-Amino-4-methylcoumarin
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7434   -0.7956   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.2985   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    1.6137    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    2.5832    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    3.7855    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.2635   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0180   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.6637   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.6400   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.9990   -0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.6240   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.3196   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.0060   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.3398    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.4944   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -0.3266   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.8591    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.4506   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.9167    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.3434   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -2.6680   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -2.0747   -0.2124 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0247230 (7-Amino-4-methylcoumarin)

MCM
  Mrv0541 02241213542D          

 13 14  0  0  0  0            999 V2000
   -1.7379   -1.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247230

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(N)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

> <INCHI_KEY>
GLNDAGDHSLMOKX-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.932115086321858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.253828266333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3673359050714766

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
50.531

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-4-methylcoumarin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247230 (7-Amino-4-methylcoumarin)

HMDB0247230
     RDKit          3D
7-Amino-4-methylcoumarin
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7434   -0.7956   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.2985   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    1.6137    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    2.5832    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    3.7855    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.2635   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0180   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.6637   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.6400   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.9990   -0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.6240   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.3196   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.0060   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.3398    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.4944   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -0.3266   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.8591    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.4506   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.9167    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.3434   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -2.6680   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -2.0747   -0.2124 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0247230 (7-Amino-4-methylcoumarin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: MCM                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -3.244  -1.966   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.910  -1.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.577  -1.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.757  -1.196   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.424  -1.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.424   0.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.091   1.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.757   0.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.577   1.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.910   0.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.091   2.654   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.091  -1.966   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.758  -1.966   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    8   12                                                  
CONECT    5    6   12   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9                                                       
CONECT   11    7                                                            
CONECT   12    4    5                                                       
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0247230 (7-Amino-4-methylcoumarin)

COMPND    HMDB0247230
HETATM    1  C1  UNL     1      -2.743  -0.796  -0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.712   0.299  -0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.099   1.614   0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.119   2.583   0.036  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.520   3.785   0.120  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.147   2.264  -0.061  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.548   1.018  -0.147  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.875   0.664  -0.250  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.316  -0.640  -0.341  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.681  -0.999  -0.447  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.350  -1.624  -0.327  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.009  -1.320  -0.226  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.386   0.006  -0.136  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.747  -1.340   0.934  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.607  -1.494  -0.872  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.742  -0.327  -0.150  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.153   1.859   0.132  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.606   1.451  -0.259  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.286  -0.917   0.403  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.136  -1.343  -1.317  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.640  -2.668  -0.396  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.766  -2.075  -0.212  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   18
CONECT    9   10   11   11
CONECT   10   19   20
CONECT   11   12   21
CONECT   12   13   13   22
END
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SMILES for HMDB0247230 (7-Amino-4-methylcoumarin)

CC1=CC(=O)OC2=C1C=CC(N)=C2
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INCHI for HMDB0247230 (7-Amino-4-methylcoumarin)

InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Amino-4-methylcoumarin, conjugate monoacidHMDB
Coumarin C440HMDB
4-Methyl-7-aminocoumarinHMDB
Coumarin 120HMDB
7-amino-4-MethylcoumarinChEBI
Chemical FormulaC10H9NO2
Average Molecular Weight175.184
Monoisotopic Molecular Weight175.063328537
IUPAC Name7-amino-4-methyl-2H-chromen-2-one
Traditional Name7-amino-4-methylcoumarin
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)OC2=C1C=CC(N)=C2
InChI Identifier
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
InChI KeyGLNDAGDHSLMOKX-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
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP1.59ALOGPS
logP1.25ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)3.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.53 m³·mol⁻¹ChemAxon
Polarizability17.93 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
DeepCCS[M+H]+139.27430932474
DeepCCS[M-H]-136.71830932474
DeepCCS[M-2H]-172.230932474
DeepCCS[M+Na]+147.39230932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-136.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.0108 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.56 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1259.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid369.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid132.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid218.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid82.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid384.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid906.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid302.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid968.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid284.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid268.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate356.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA240.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water63.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Amino-4-methylcoumarinCC1=CC(=O)OC2=C1C=CC(N)=C22968.9Standard polar33892256
7-Amino-4-methylcoumarinCC1=CC(=O)OC2=C1C=CC(N)=C21966.3Standard non polar33892256
7-Amino-4-methylcoumarinCC1=CC(=O)OC2=C1C=CC(N)=C22080.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Amino-4-methylcoumarin,1TMS,isomer #1CC1=CC(=O)OC2=CC(N[Si](C)(C)C)=CC=C122124.4Semi standard non polar33892256
7-Amino-4-methylcoumarin,1TMS,isomer #1CC1=CC(=O)OC2=CC(N[Si](C)(C)C)=CC=C122119.4Standard non polar33892256
7-Amino-4-methylcoumarin,1TMS,isomer #1CC1=CC(=O)OC2=CC(N[Si](C)(C)C)=CC=C122372.2Standard polar33892256
7-Amino-4-methylcoumarin,2TMS,isomer #1CC1=CC(=O)OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122166.0Semi standard non polar33892256
7-Amino-4-methylcoumarin,2TMS,isomer #1CC1=CC(=O)OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122145.5Standard non polar33892256
7-Amino-4-methylcoumarin,2TMS,isomer #1CC1=CC(=O)OC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122261.6Standard polar33892256
7-Amino-4-methylcoumarin,1TBDMS,isomer #1CC1=CC(=O)OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C122384.9Semi standard non polar33892256
7-Amino-4-methylcoumarin,1TBDMS,isomer #1CC1=CC(=O)OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C122278.2Standard non polar33892256
7-Amino-4-methylcoumarin,1TBDMS,isomer #1CC1=CC(=O)OC2=CC(N[Si](C)(C)C(C)(C)C)=CC=C122476.4Standard polar33892256
7-Amino-4-methylcoumarin,2TBDMS,isomer #1CC1=CC(=O)OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C122573.7Semi standard non polar33892256
7-Amino-4-methylcoumarin,2TBDMS,isomer #1CC1=CC(=O)OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C122561.6Standard non polar33892256
7-Amino-4-methylcoumarin,2TBDMS,isomer #1CC1=CC(=O)OC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C122437.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-methylcoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-057i-1900000000-739a5c8861e4e7d36e6b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-methylcoumarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Amino-4-methylcoumarin LC-ESI-QFT , positive-QTOFsplash10-004i-0900000000-9498ceb31167ba9616662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 30V, Positive-QTOFsplash10-00e9-0900000000-54d5a105a032e15699402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 20V, Positive-QTOFsplash10-004i-0900000000-5da5961059c378baab412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 10V, Positive-QTOFsplash10-004i-0900000000-b955a735a0efcce169f82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 50V, Positive-QTOFsplash10-004i-0900000000-217b917b80cff8ddd71c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 35V, Positive-QTOFsplash10-004i-0900000000-eb56672dedd6a32373df2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 10V, Positive-QTOFsplash10-004i-0900000000-51a0a7b3c3d144f49bf92017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 20V, Positive-QTOFsplash10-004i-0900000000-4121150358adb32edf422017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 40V, Positive-QTOFsplash10-017l-4900000000-a673e4c8df42395b11bf2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 10V, Negative-QTOFsplash10-00di-0900000000-c034b95e4529cb7447212017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 20V, Negative-QTOFsplash10-00di-0900000000-4971f851527d003b146c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 40V, Negative-QTOFsplash10-008c-3900000000-f27e680aa20885f2cd8e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 10V, Positive-QTOFsplash10-004i-0900000000-d07827f54b9762c6f46c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 20V, Positive-QTOFsplash10-004i-0900000000-20fc8962b8a29b40c9622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 40V, Positive-QTOFsplash10-0159-3900000000-7c62d29da94ab30fc53a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 10V, Negative-QTOFsplash10-00di-0900000000-e1e7a7636061f9624da02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 20V, Negative-QTOFsplash10-00di-0900000000-e1e7a7636061f9624da02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-methylcoumarin 40V, Negative-QTOFsplash10-0aos-4900000000-feaeec57a0c2f2009cc92021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08168
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00048593
Chemspider ID83285
KEGG Compound IDC01386
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92249
PDB IDNot Available
ChEBI ID51771
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]

Enzymes

Enzyme Details
1. Subtilisin-like serine protease Pen c 1
General function:
Not Available
Specific function:
Serine protease (PubMed:10103041, PubMed:7763554). Hydrolyzes azocasein (PubMed:10103041). Cleaves peptide bonds of the oxidized insulin B chain preferably at 15-Leu-|-Tyr-16, but also at 4-Gln-|-His-5 and 24-Phe-|-Phe-25, and to a lesser extent at 5-His-|-Leu-6 and 25-Phe-|-Tyr-26. Hydrolyzes amide bonds between amino acids and 7-amino-4-methylcoumarin (AMC) in vitro (PubMed:7763554).
Gene Name:
Not Available
Uniprot ID:
Q9Y749
Molecular weight:
40383.44