MiMeDB: Showing metabocard for Fusarochromanone (MMDBc0017247)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:41:02 UTC

Update Date

2024-04-30 19:35:14 UTC

Metabolite ID

MMDBc0017247

Metabolite Identification

Common Name

Fusarochromanone

Description

Fusarochromanone is found in animal foods. Fusarochromanone is a mycotoxin produced by Fusarium roseum and the cereal fungus Fusarium equiseti (Fusarium graminearum). Affects growth and development of poultry.

Structure

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

HMDB0033514
     RDKit          3D
Fusarochromanone
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.4480    0.4821   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.5511   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.6589   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1643    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9335    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.0889    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.3834    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.6794   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.2006   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.6413   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.4118   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.0407    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.9831    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.6184   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.2342    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.1691    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.9277    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.9084    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.9116    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    2.0176    1.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.1726   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.4158   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190    0.0885   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.7550   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -1.7650   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440   -1.3801    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -2.6022   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.9287    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.5342    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -2.0339   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0661   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    1.4954   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.2384   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.0322    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    0.1275   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    0.3567    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -1.3447    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.5847    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.8777   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.9069    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.9595    0.8931 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
 15 17  1  0
 17 18  1  0
 11 19  2  0
 19 20  1  0
  8 21  1  0
 21  2  1  0
 19  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
M  END


  Mrv0541 05061307102D          

 21 22  0  0  0  0            999 V2000
    8.8558    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017247

> <DATABASE_NAME>
MIME

> <SMILES>
CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c1-15(2)6-11(20)13-12(21-15)4-3-9(14(13)17)10(19)5-8(16)7-18/h3-4,8,18H,5-7,16-17H2,1-2H3

> <INCHI_KEY>
COSICWYFCAPPJB-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O4

> <MOLECULAR_WEIGHT>
292.3303

> <EXACT_MASS>
292.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.983098738778907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.7199850373333332

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.083449582397606

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.44549247210503

> <JCHEM_PKA_STRONGEST_BASIC>
8.92349565523344

> <JCHEM_POLAR_SURFACE_AREA>
115.64

> <JCHEM_REFRACTIVITY>
79.2461

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033514
     RDKit          3D
Fusarochromanone
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.4480    0.4821   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.5511   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.6589   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1643    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9335    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.0889    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.3834    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.6794   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.2006   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.6413   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.4118   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.0407    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.9831    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.6184   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.2342    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.1691    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.9277    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.9084    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.9116    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    2.0176    1.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.1726   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.4158   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190    0.0885   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.7550   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -1.7650   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440   -1.3801    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -2.6022   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.9287    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.5342    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -2.0339   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0661   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    1.4954   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.2384   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.0322    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    0.1275   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    0.3567    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -1.3447    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.5847    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.8777   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.9069    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.9595    0.8931 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
 15 17  1  0
 17 18  1  0
 11 19  2  0
 19 20  1  0
  8 21  1  0
 21  2  1  0
 19  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.531   2.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.521   1.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      10.669   0.000   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3    4    9                                                       
CONECT    4    3   12                                                       
CONECT    5    8   10                                                       
CONECT    6   11   15                                                       
CONECT    7    8   18                                                       
CONECT    8    5    7   16                                                  
CONECT    9    3   10   14                                                  
CONECT   10    5    9   19                                                  
CONECT   11    6   13   20                                                  
CONECT   12    4   13   21                                                  
CONECT   13   11   12   14                                                  
CONECT   14    9   13   17                                                  
CONECT   15    1    2    6   21                                             
CONECT   16    8                                                            
CONECT   17   14                                                            
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0033514
HETATM    1  C1  UNL     1      -4.448   0.482  -1.459  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.958  -0.551  -0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.994  -1.659  -0.352  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.793   0.164   0.869  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.528   0.933   0.805  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.409   2.089   1.297  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.344   0.383   0.163  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.491  -0.679  -0.692  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.377  -1.201  -1.302  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.880  -0.641  -1.040  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.061   0.412  -0.196  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.319   1.041   0.151  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.369   1.983   0.982  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.605   0.618  -0.444  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.585   0.234   0.675  1.00  0.00           C  
HETATM   16  N1  UNL     1       5.808  -0.169   0.035  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.916  -0.928   1.391  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.620  -1.908   0.434  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.093   0.912   0.402  1.00  0.00           C  
HETATM   20  N2  UNL     1      -0.022   2.018   1.304  1.00  0.00           N  
HETATM   21  O4  UNL     1      -2.771  -1.173  -0.898  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.799   1.416  -0.979  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.319   0.089  -2.023  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.606   0.755  -2.117  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.462  -1.765  -1.330  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.744  -1.380   0.417  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.511  -2.602  -0.084  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.598   0.929   0.942  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.809  -0.534   1.735  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.490  -2.034  -1.973  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.737  -1.066  -1.527  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.060   1.495  -0.976  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.469  -0.238  -1.085  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.740   1.032   1.402  1.00  0.00           H  
HETATM   35  H14 UNL     1       5.823   0.128  -0.964  1.00  0.00           H  
HETATM   36  H15 UNL     1       6.598   0.357   0.489  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.627  -1.345   2.150  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.032  -0.585   1.925  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.331  -1.878  -0.244  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.212   1.907   2.301  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.224   2.960   0.893  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   21
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6    6    7
CONECT    7    8    8   19
CONECT    8    9   21
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   19   19
CONECT   12   13   13   14
CONECT   14   15   32   33
CONECT   15   16   17   34
CONECT   16   35   36
CONECT   17   18   37   38
CONECT   18   39
CONECT   19   20
CONECT   20   40   41
END

HMDB0033514
     RDKit          3D
Fusarochromanone
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.4480    0.4821   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.5511   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.6589   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1643    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9335    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.0889    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.3834    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.6794   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.2006   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.6413   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.4118   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.0407    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.9831    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.6184   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.2342    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.1691    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.9277    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.9084    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.9116    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    2.0176    1.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.1726   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.4158   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190    0.0885   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.7550   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -1.7650   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440   -1.3801    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -2.6022   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.9287    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.5342    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -2.0339   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0661   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    1.4954   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.2384   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.0322    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    0.1275   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    0.3567    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -1.3447    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.5847    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.8777   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.9069    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.9595    0.8931 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
 15 17  1  0
 17 18  1  0
 11 19  2  0
 19 20  1  0
  8 21  1  0
 21  2  1  0
 19  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
M  END

Synonyms

Value	Source
5-amino-6-(3-amino-4-Hydroxy-1-oxobutyl)-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one, 9ci	HMDB
Fusarochromenone	HMDB, MeSH
TDP 1	HMDB
TDP-1	HMDB
5-Amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one	MeSH
TDP-1 Chromone	MeSH

Molecular Formula

C₁₅H₂₀N₂O₄

Average Mass

292.3303

Monoisotopic Mass

292.142307138

IUPAC Name

5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N

InChI Identifier

InChI=1S/C15H20N2O4/c1-15(2)6-11(20)13-12(21-15)4-3-9(14(13)17)10(19)5-8(16)7-18/h3-4,8,18H,5-7,16-17H2,1-2H3

InChI Key

COSICWYFCAPPJB-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
Beta-aminoketone
Benzenoid
Vinylogous amide
1,2-aminoalcohol
Ketone
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Primary alcohol
Primary amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.25 m³·mol⁻¹	ChemAxon
Polarizability	30.98 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-9160000000-911f6e2c05f8c83d6895	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0un9-9531000000-ab77733c94cd426f378d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0090000000-3daad439f2f6e144b3f2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07xr-4090000000-87a3ddf16cdc4ad32a75	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdi-9870000000-dd4f3bf02841ae7aff31	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-ef84d981eb7b31876e2d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-5190000000-24f288f8a5cb637ab0b0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-7940000000-df6c596b57ae4bc2080b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-8ba374a0e6b752552e20	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0090000000-dae96434b0d023514750	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002o-1920000000-11175b59deb428cf7f24	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-0190000000-95482c9600d1cdd6874c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1590000000-425a73391e0c6daa1cf8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3590000000-77d6fb3c2afbd6a90d32	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0033514

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011569

KNApSAcK ID

C00023941

Chemspider ID

96933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107777

PDB ID

Not Available

ChEBI ID

174090

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Fusarochromanone (MMDBc0017247)

MOL for #<Metabolite:0x00007fecf7c59860>

3D MOL for #<Metabolite:0x00007fecf7c59860>

3D SDF for #<Metabolite:0x00007fecf7c59860>

3D-SDF for #<Metabolite:0x00007fecf7c59860>

PDB for #<Metabolite:0x00007fecf7c59860>

3D PDB for #<Metabolite:0x00007fecf7c59860>

SMILES for #<Metabolite:0x00007fecf7c59860>

INCHI for #<Metabolite:0x00007fecf7c59860>

Structure for #<Metabolite:0x00007fecf7c59860>

3D Structure for #<Metabolite:0x00007fecf7c59860>