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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:15:08 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033514

Secondary Accession Numbers

HMDB33514

Metabolite Identification

Common Name

Fusarochromanone

Description

Fusarochromanone 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 a significant number of articles have been published on Fusarochromanone.

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>
HMDB0033514

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₅H₂₀N₂O₄

Average Molecular Weight

292.3303

Monoisotopic Molecular Weight

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

104653-89-6

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033514)
Cytoplasm (HMDB: HMDB0033514)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033514)

Source

Exogenous

Exogenous (HMDB: HMDB0033514)

Food

Food (HMDB: HMDB0033514)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033514)

Environmental role

Environmental contaminant (HMDB: HMDB0033514)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 134 °C	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	0.8 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.407	31661259
DarkChem	[M-H]-	169.025	31661259
DeepCCS	[M+H]+	167.893	30932474
DeepCCS	[M-H]-	165.535	30932474
DeepCCS	[M-2H]-	198.759	30932474
DeepCCS	[M+Na]+	173.986	30932474
AllCCS	[M+H]+	169.0	32859911
AllCCS	[M+H-H2O]+	165.6	32859911
AllCCS	[M+NH4]+	172.1	32859911
AllCCS	[M+Na]+	173.0	32859911
AllCCS	[M-H]-	172.2	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	172.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1735 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	138.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1073.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	297.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	357.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	454.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	253.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	831.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	438.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	139.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fusarochromanone	CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N	3731.3	Standard polar	33892256
Fusarochromanone	CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N	2563.9	Standard non polar	33892256
Fusarochromanone	CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N	2704.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fusarochromanone,1TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C)=C2N)O1	2694.9	Semi standard non polar	33892256
Fusarochromanone,1TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C)=C2N)O1	2695.9	Semi standard non polar	33892256
Fusarochromanone,1TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO)=C2N[Si](C)(C)C)O1	2691.5	Semi standard non polar	33892256
Fusarochromanone,2TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N[Si](C)(C)C)=C2N)O1	2652.2	Semi standard non polar	33892256
Fusarochromanone,2TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N[Si](C)(C)C)=C2N)O1	2784.6	Standard non polar	33892256
Fusarochromanone,2TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2728.6	Semi standard non polar	33892256
Fusarochromanone,2TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2765.5	Standard non polar	33892256
Fusarochromanone,2TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2741.5	Semi standard non polar	33892256
Fusarochromanone,2TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2767.4	Standard non polar	33892256
Fusarochromanone,2TMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C)[Si](C)(C)C)=C2N)O1	2768.1	Semi standard non polar	33892256
Fusarochromanone,2TMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C)[Si](C)(C)C)=C2N)O1	2874.6	Standard non polar	33892256
Fusarochromanone,2TMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2572.5	Semi standard non polar	33892256
Fusarochromanone,2TMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2782.4	Standard non polar	33892256
Fusarochromanone,3TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2709.7	Semi standard non polar	33892256
Fusarochromanone,3TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2813.4	Standard non polar	33892256
Fusarochromanone,3TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2N)O1	2813.6	Semi standard non polar	33892256
Fusarochromanone,3TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2N)O1	2906.1	Standard non polar	33892256
Fusarochromanone,3TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2608.4	Semi standard non polar	33892256
Fusarochromanone,3TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2795.4	Standard non polar	33892256
Fusarochromanone,3TMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2838.9	Semi standard non polar	33892256
Fusarochromanone,3TMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2898.2	Standard non polar	33892256
Fusarochromanone,3TMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2663.7	Semi standard non polar	33892256
Fusarochromanone,3TMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2796.6	Standard non polar	33892256
Fusarochromanone,4TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2873.2	Semi standard non polar	33892256
Fusarochromanone,4TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2N[Si](C)(C)C)O1	2892.8	Standard non polar	33892256
Fusarochromanone,4TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2638.0	Semi standard non polar	33892256
Fusarochromanone,4TMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2831.3	Standard non polar	33892256
Fusarochromanone,4TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2799.7	Semi standard non polar	33892256
Fusarochromanone,4TMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2940.9	Standard non polar	33892256
Fusarochromanone,5TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2887.0	Semi standard non polar	33892256
Fusarochromanone,5TMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1	2939.3	Standard non polar	33892256
Fusarochromanone,1TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C(C)(C)C)=C2N)O1	2947.6	Semi standard non polar	33892256
Fusarochromanone,1TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C(C)(C)C)=C2N)O1	2964.6	Semi standard non polar	33892256
Fusarochromanone,1TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO)=C2N[Si](C)(C)C(C)(C)C)O1	2975.6	Semi standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C2N)O1	3164.1	Semi standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C2N)O1	3224.5	Standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3187.4	Semi standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3195.4	Standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3254.0	Semi standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3210.9	Standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)O1	3280.4	Semi standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)O1	3302.3	Standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3108.2	Semi standard non polar	33892256
Fusarochromanone,2TBDMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3196.2	Standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3398.9	Semi standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3395.9	Standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)O1	3518.2	Semi standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)O1	3504.8	Standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3317.9	Semi standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(N)CO[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3381.3	Standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3564.2	Semi standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #4	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3478.4	Standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3390.5	Semi standard non polar	33892256
Fusarochromanone,3TBDMS,isomer #5	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3409.1	Standard non polar	33892256
Fusarochromanone,4TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3782.8	Semi standard non polar	33892256
Fusarochromanone,4TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1	3610.4	Standard non polar	33892256
Fusarochromanone,4TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3516.4	Semi standard non polar	33892256
Fusarochromanone,4TBDMS,isomer #2	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3601.6	Standard non polar	33892256
Fusarochromanone,4TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3731.6	Semi standard non polar	33892256
Fusarochromanone,4TBDMS,isomer #3	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3666.0	Standard non polar	33892256
Fusarochromanone,5TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3921.6	Semi standard non polar	33892256
Fusarochromanone,5TBDMS,isomer #1	CC1(C)CC(=O)C2=C(C=CC(C(=O)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3821.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-9160000000-911f6e2c05f8c83d6895	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusarochromanone GC-MS (1 TMS) - 70eV, Positive	splash10-0un9-9531000000-ab77733c94cd426f378d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusarochromanone 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 - Fusarochromanone 10V, Positive-QTOF	splash10-004l-0090000000-3daad439f2f6e144b3f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 20V, Positive-QTOF	splash10-07xr-4090000000-87a3ddf16cdc4ad32a75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 40V, Positive-QTOF	splash10-0cdi-9870000000-dd4f3bf02841ae7aff31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 10V, Negative-QTOF	splash10-0006-0090000000-ef84d981eb7b31876e2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 20V, Negative-QTOF	splash10-0596-5190000000-24f288f8a5cb637ab0b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 40V, Negative-QTOF	splash10-0abc-7940000000-df6c596b57ae4bc2080b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 10V, Positive-QTOF	splash10-0006-0090000000-8ba374a0e6b752552e20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 20V, Positive-QTOF	splash10-002f-0090000000-dae96434b0d023514750	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 40V, Positive-QTOF	splash10-002o-1920000000-11175b59deb428cf7f24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 10V, Negative-QTOF	splash10-01ox-0190000000-95482c9600d1cdd6874c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 20V, Negative-QTOF	splash10-0006-1590000000-425a73391e0c6daa1cf8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusarochromanone 40V, Negative-QTOF	splash10-0006-3590000000-77d6fb3c2afbd6a90d32	2021-09-25	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

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

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 Fusarochromanone (HMDB0033514)

MOL for HMDB0033514 (Fusarochromanone)

3D MOL for HMDB0033514 (Fusarochromanone)

3D SDF for HMDB0033514 (Fusarochromanone)

3D-SDF for HMDB0033514 (Fusarochromanone)

PDB for HMDB0033514 (Fusarochromanone)

3D PDB for HMDB0033514 (Fusarochromanone)

SMILES for HMDB0033514 (Fusarochromanone)

INCHI for HMDB0033514 (Fusarochromanone)

Structure for HMDB0033514 (Fusarochromanone)

3D Structure for HMDB0033514 (Fusarochromanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra