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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:18:57 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038970

Secondary Accession Numbers

HMDB38970

Metabolite Identification

Common Name

Formylfusarochromanone

Description

Formylfusarochromanone belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on Formylfusarochromanone.

Structure

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

HMDB0038970
     RDKit          3D
Formylfusarochromanone
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.5873   -1.8563   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.3769   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    0.3375   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.1204    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.2418    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.5680    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.0048    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.1877   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    0.4194   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.4606   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.2782    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.3244    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.1483    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.5729   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    0.5311    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.7966    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.2204    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    0.8048   -1.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    1.9262   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    2.7346   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.0444    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.1554    2.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.1286   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -2.2901   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -2.3994    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.9883   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    0.4060   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    1.3488   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -0.2275   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -0.7820    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.9488    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.5624   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.6460   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.6025   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.1205   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    1.3599    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -0.7655    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -1.5677   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -2.0978    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    0.1430   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    2.1197   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -1.1144    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    0.6485    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 11 21  2  0
 21 22  1  0
  8 23  1  0
 23  2  1  0
 21  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
M  END

  Mrv0541 08271307252D          

 23 24  0  0  0  0            999 V2000
    0.4446    1.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -2.2809    0.0000 O   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
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038970

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5/c1-16(2)6-12(22)14-13(23-16)4-3-10(15(14)17)11(21)5-9(7-19)18-8-20/h3-4,8-9,19H,5-7,17H2,1-2H3,(H,18,20)

> <INCHI_KEY>
ZSARLQOBZZVZSB-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O5

> <MOLECULAR_WEIGHT>
320.3404

> <EXACT_MASS>
320.13722176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52366142059883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.49013293233333344

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.90848967184078

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.261107535591073

> <JCHEM_PKA_STRONGEST_BASIC>
0.49105557985709475

> <JCHEM_POLAR_SURFACE_AREA>
118.72

> <JCHEM_REFRACTIVITY>
84.19940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038970
     RDKit          3D
Formylfusarochromanone
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.5873   -1.8563   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.3769   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    0.3375   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.1204    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.2418    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.5680    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.0048    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.1877   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    0.4194   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.4606   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.2782    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.3244    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.1483    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.5729   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    0.5311    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.7966    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.2204    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    0.8048   -1.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    1.9262   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    2.7346   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.0444    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.1554    2.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.1286   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -2.2901   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -2.3994    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.9883   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    0.4060   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    1.3488   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -0.2275   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -0.7820    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.9488    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.5624   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.6460   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.6025   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.1205   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    1.3599    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -0.7655    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -1.5677   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -2.0978    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    0.1430   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    2.1197   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -1.1144    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    0.6485    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 11 21  2  0
 21 22  1  0
  8 23  1  0
 23  2  1  0
 21  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  N   UNK     0       0.830   2.672   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.830   1.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.504   0.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.504  -1.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.830  -1.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.831   0.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.831  -1.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.348  -0.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.358  -2.625   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.497  -1.948   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.164  -1.178   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.164   0.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.497   1.132   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.497   2.672   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.837   2.672   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.837   1.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.171   0.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.171  -1.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.505  -1.948   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.839  -1.178   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.837  -1.948   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.837  -3.488   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.504  -4.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13    6   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    3   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0038970
HETATM    1  C1  UNL     1       4.587  -1.856  -0.755  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.461  -0.377  -0.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.733   0.337  -0.893  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.289  -0.120   1.015  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.881  -0.242   1.426  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.619  -0.568   2.607  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.776   0.005   0.506  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.077   0.188  -0.825  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.020   0.419  -1.679  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.270   0.461  -1.193  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.567   0.278   0.133  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.958   0.324   0.655  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.117   0.148   1.875  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.004   0.573  -0.321  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.424   0.531   0.160  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.862  -0.797   0.722  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.228  -1.220   1.844  1.00  0.00           O  
HETATM   18  N1  UNL     1      -5.241   0.805  -1.024  1.00  0.00           N  
HETATM   19  C15 UNL     1      -6.081   1.926  -1.116  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.149   2.735  -0.160  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.480   0.044   1.006  1.00  0.00           C  
HETATM   22  N2  UNL     1       0.271  -0.155   2.391  1.00  0.00           N  
HETATM   23  O5  UNL     1       3.393   0.129  -1.211  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.650  -2.290  -1.166  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.820  -2.399   0.185  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.405  -1.988  -1.483  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.812   0.406  -1.985  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.780   1.349  -0.441  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.606  -0.227  -0.527  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.913  -0.782   1.627  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.586   0.949   1.195  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.259   0.562  -2.722  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.096   0.646  -1.887  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.856   1.602  -0.745  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.968  -0.121  -1.200  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.635   1.360   0.890  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.987  -0.766   0.833  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.715  -1.568  -0.082  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.782  -2.098   1.776  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.188   0.143  -1.813  1.00  0.00           H  
HETATM   41  H18 UNL     1      -6.677   2.120  -1.988  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.186  -1.114   2.760  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.202   0.649   3.035  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   23
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6    6    7
CONECT    7    8    8   21
CONECT    8    9   23
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   21   21
CONECT   12   13   13   14
CONECT   14   15   34   35
CONECT   15   16   18   36
CONECT   16   17   37   38
CONECT   17   39
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   21   22
CONECT   22   42   43
END

HMDB0038970
     RDKit          3D
Formylfusarochromanone
 43 44  0  0  0  0  0  0  0  0999 V2000
    4.5873   -1.8563   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.3769   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    0.3375   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.1204    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.2418    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.5680    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.0048    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.1877   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    0.4194   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.4606   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.2782    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.3244    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.1483    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.5729   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    0.5311    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.7966    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.2204    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    0.8048   -1.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    1.9262   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    2.7346   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.0444    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.1554    2.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.1286   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -2.2901   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -2.3994    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.9883   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    0.4060   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    1.3488   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -0.2275   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -0.7820    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.9488    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.5624   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.6460   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.6025   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.1205   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    1.3599    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -0.7655    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -1.5677   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -2.0978    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    0.1430   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    2.1197   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -1.1144    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    0.6485    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 11 21  2  0
 21 22  1  0
  8 23  1  0
 23  2  1  0
 21  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-5-amino-6-(3'-N-formyl-4'-O-hydroxybutyryl)-4-chromone	HMDB
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]carboximidate	Generator

Chemical Formula

C₁₆H₂₀N₂O₅

Average Molecular Weight

320.3404

Monoisotopic Molecular Weight

320.13722176

IUPAC Name

N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide

Traditional Name

N-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide

CAS Registry Number

136685-28-4

SMILES

CC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O

InChI Identifier

InChI=1S/C16H20N2O5/c1-16(2)6-12(22)14-13(23-16)4-3-10(15(14)17)11(21)5-9(7-19)18-8-20/h3-4,8-9,19H,5-7,17H2,1-2H3,(H,18,20)

InChI Key

ZSARLQOBZZVZSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Butyrophenone
Chromone
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Ketone
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Oxacycle
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038970)
Cytoplasm (HMDB: HMDB0038970)

Source

Exogenous

Exogenous (HMDB: HMDB0038970)

Food

Food (HMDB: HMDB0038970)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038970)

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
Water Solubility	0.39 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.49	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.2 m³·mol⁻¹	ChemAxon
Polarizability	32.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.333	31661259
DarkChem	[M-H]-	175.562	31661259
DeepCCS	[M+H]+	179.133	30932474
DeepCCS	[M-H]-	176.775	30932474
DeepCCS	[M-2H]-	210.173	30932474
DeepCCS	[M+Na]+	185.401	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	177.8	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formylfusarochromanone	CC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O	4022.4	Standard polar	33892256
Formylfusarochromanone	CC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O	2706.1	Standard non polar	33892256
Formylfusarochromanone	CC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O	3021.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formylfusarochromanone,1TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)NC=O)=C2N)O1	2817.7	Semi standard non polar	33892256
Formylfusarochromanone,1TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)NC=O)=C2N[Si](C)(C)C)O1	2866.7	Semi standard non polar	33892256
Formylfusarochromanone,1TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C)=C2N)O1	2838.0	Semi standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)NC=O)=C2N[Si](C)(C)C)O1	2857.9	Semi standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)NC=O)=C2N[Si](C)(C)C)O1	2876.6	Standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C)=C2N)O1	2870.4	Semi standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C)=C2N)O1	2945.5	Standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2881.2	Semi standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2969.3	Standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)NC=O)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2755.4	Semi standard non polar	33892256
Formylfusarochromanone,2TMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)NC=O)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2874.9	Standard non polar	33892256
Formylfusarochromanone,3TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2904.4	Semi standard non polar	33892256
Formylfusarochromanone,3TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2937.3	Standard non polar	33892256
Formylfusarochromanone,3TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)NC=O)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2751.7	Semi standard non polar	33892256
Formylfusarochromanone,3TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)NC=O)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2891.1	Standard non polar	33892256
Formylfusarochromanone,3TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2788.1	Semi standard non polar	33892256
Formylfusarochromanone,3TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2986.4	Standard non polar	33892256
Formylfusarochromanone,4TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2838.3	Semi standard non polar	33892256
Formylfusarochromanone,4TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2977.3	Standard non polar	33892256
Formylfusarochromanone,1TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)NC=O)=C2N)O1	3065.8	Semi standard non polar	33892256
Formylfusarochromanone,1TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)NC=O)=C2N[Si](C)(C)C(C)(C)C)O1	3121.0	Semi standard non polar	33892256
Formylfusarochromanone,1TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C(C)(C)C)=C2N)O1	3094.0	Semi standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)NC=O)=C2N[Si](C)(C)C(C)(C)C)O1	3322.5	Semi standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)NC=O)=C2N[Si](C)(C)C(C)(C)C)O1	3294.7	Standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C)=C2N)O1	3334.1	Semi standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C)=C2N)O1	3345.3	Standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3359.8	Semi standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3369.8	Standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)NC=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3258.5	Semi standard non polar	33892256
Formylfusarochromanone,2TBDMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)NC=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3291.6	Standard non polar	33892256
Formylfusarochromanone,3TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3568.8	Semi standard non polar	33892256
Formylfusarochromanone,3TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3501.5	Standard non polar	33892256
Formylfusarochromanone,3TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)NC=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3444.8	Semi standard non polar	33892256
Formylfusarochromanone,3TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)NC=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3493.3	Standard non polar	33892256
Formylfusarochromanone,3TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3511.1	Semi standard non polar	33892256
Formylfusarochromanone,3TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N(C=O)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3555.1	Standard non polar	33892256
Formylfusarochromanone,4TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3711.8	Semi standard non polar	33892256
Formylfusarochromanone,4TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3734.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Formylfusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fsd-8392000000-5b4fd8835e543b087733	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formylfusarochromanone GC-MS (1 TMS) - 70eV, Positive	splash10-0fga-9434000000-0c062c7613b4288ba5fc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formylfusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 10V, Positive-QTOF	splash10-0ukc-0096000000-259198739279030d0772	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 20V, Positive-QTOF	splash10-014r-3192000000-f4b2179cfd2fbb3c1daa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 40V, Positive-QTOF	splash10-0cdj-6590000000-2d34d4e05f4ed0f93249	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 10V, Negative-QTOF	splash10-014i-0039000000-1f673445295865d6da34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 20V, Negative-QTOF	splash10-000f-9173000000-4c17b5e2bc29d087fb3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 40V, Negative-QTOF	splash10-0006-9120000000-8d34bdb5bfe433366eff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 10V, Positive-QTOF	splash10-00di-0089000000-db2cc849c067c11fe306	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 20V, Positive-QTOF	splash10-0hi5-1092000000-0b821062939e768f56bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 40V, Positive-QTOF	splash10-006x-6960000000-77d84d3a7a8a9e0f96d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 10V, Negative-QTOF	splash10-066u-2093000000-00a6bd53db8589566c61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 20V, Negative-QTOF	splash10-00dl-1090000000-c1f4c8ed1074602bbd46	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylfusarochromanone 40V, Negative-QTOF	splash10-0006-9060000000-2c537eff7196700c409f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018456

KNApSAcK ID

C00023943

Chemspider ID

35014704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752501

PDB ID

Not Available

ChEBI ID

175092

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Formylfusarochromanone (HMDB0038970)

MOL for HMDB0038970 (Formylfusarochromanone)

3D MOL for HMDB0038970 (Formylfusarochromanone)

3D SDF for HMDB0038970 (Formylfusarochromanone)

3D-SDF for HMDB0038970 (Formylfusarochromanone)

PDB for HMDB0038970 (Formylfusarochromanone)

3D PDB for HMDB0038970 (Formylfusarochromanone)

SMILES for HMDB0038970 (Formylfusarochromanone)

INCHI for HMDB0038970 (Formylfusarochromanone)

Structure for HMDB0038970 (Formylfusarochromanone)

3D Structure for HMDB0038970 (Formylfusarochromanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra