MiMeDB: Showing metabocard for Fusarin F (MMDBc0009329)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:52:52 UTC

Update Date

2022-08-31 06:29:53 UTC

Metabolite ID

MMDBc0009329

Metabolite Identification

Common Name

Fusarin F

Description

Fusarin F belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Fusarin F is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103522D          

 38 39  0  0  1  0            999 V2000
    3.4849    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    4.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    8.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    6.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    4.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    4.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.0585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8264   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    0.3135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    0.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    6.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    7.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    7.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    3.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    2.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    4.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    5.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 22 10  1  6  0  0  0
 22 20  1  0  0  0  0
 23 18  1  1  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 28 21  1  0  0  0  0
 23 29  1  6  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
 32  6  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 20 38  1  6  0  0  0
M  END


  Mrv1652305152103522D          

 38 39  0  0  1  0            999 V2000
    3.4849    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    4.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    8.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    6.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    4.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    4.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.0585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8264   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    0.3135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    0.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    6.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    7.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    7.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    3.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    2.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    4.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    5.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 22 10  1  6  0  0  0
 22 20  1  0  0  0  0
 23 18  1  1  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 28 21  1  0  0  0  0
 23 29  1  6  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
 32  6  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 20 38  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009329

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\C(\[H])=C(/C)\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C(=O)[C@@]1(O)C(O)=N[C@@]2(CCO)O[C@@]12[H])/C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23(29)20-22(31-20,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22+,23+/m1/s1

> <INCHI_KEY>
AIBXKQALOBROCW-ZKSHOXQKSA-N

> <FORMULA>
C23H29NO7

> <MOLECULAR_WEIGHT>
431.485

> <EXACT_MASS>
431.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4958972637548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5S)-3,4-dihydroxy-1-(2-hydroxyethyl)-6-oxa-2-azabicyclo[3.1.0]hex-2-en-4-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.3541181159999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.296051851285831

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9188848270214662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.433090051688389

> <JCHEM_POLAR_SURFACE_AREA>
128.95000000000002

> <JCHEM_REFRACTIVITY>
118.7324

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5S)-3,4-dihydroxy-1-(2-hydroxyethyl)-6-oxa-2-azabicyclo[3.1.0]hex-2-en-4-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       6.505  12.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.171   8.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.505  10.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.504   3.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.840  15.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.839  12.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.171   5.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.505   5.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.171   3.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413  -2.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.118  -2.999   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.839   8.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.173  10.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.505   7.515   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.839   9.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.838   2.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.173  12.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.838   1.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.506  12.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.039   0.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.409  -0.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.039  -1.431   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.504   0.585   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.504  -1.907   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.745  -4.405   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.171   0.585   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.840  12.135   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.949  -0.661   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.878   1.992   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.506  14.445   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.294  -0.661   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       7.839  14.445   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.838   5.975   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.839   5.205   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.505   2.895   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.173   7.515   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.506   9.825   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.413   1.516   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   30                                                            
CONECT    6    1   17   32                                                  
CONECT    7    8    9   33                                                  
CONECT    8    7   14   34                                                  
CONECT    9    7   16   35                                                  
CONECT   10   11   22                                                       
CONECT   11   10   25                                                       
CONECT   12   14   15   36                                                  
CONECT   13   15   17   37                                                  
CONECT   14    2    8   12                                                  
CONECT   15    3   12   13                                                  
CONECT   16    4    9   18                                                  
CONECT   17    6   13   19                                                  
CONECT   18   16   23   26                                                  
CONECT   19   17   27   30                                                  
CONECT   20   22   23   31   38                                             
CONECT   21   23   24   28                                                  
CONECT   22   10   20   24   31                                             
CONECT   23   18   20   21   29                                             
CONECT   24   21   22                                                       
CONECT   25   11                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29   23                                                            
CONECT   30    5   19                                                       
CONECT   31   20   22                                                       
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   20                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₂₉NO₇

Average Mass

431.485

Monoisotopic Mass

431.194402278

IUPAC Name

methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5S)-3,4-dihydroxy-1-(2-hydroxyethyl)-6-oxa-2-azabicyclo[3.1.0]hex-2-en-4-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

Traditional Name

methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5S)-3,4-dihydroxy-1-(2-hydroxyethyl)-6-oxa-2-azabicyclo[3.1.0]hex-2-en-4-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\C(\[H])=C(/C)\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C(=O)[C@@]1(O)C(O)=N[C@@]2(CCO)O[C@@]12[H])/C(=O)OC

InChI Identifier

InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23(29)20-22(31-20,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22+,23+/m1/s1

InChI Key

AIBXKQALOBROCW-ZKSHOXQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Fatty acid ester
1,3-oxazinane
Oxazinane
Pyrrolidone
2-pyrrolidone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Alpha-hydroxy ketone
Enone
Pyrrolidine
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Ketone
Lactam
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Oxirane
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.4	ALOGPS
logP	3.35	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.95 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.73 m³·mol⁻¹	ChemAxon
Polarizability	46.5 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 (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101580234

PDB ID

Not Available

ChEBI ID

Not Available

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 ]

Showing metabocard for Fusarin F (MMDBc0009329)

MOL for #<Metabolite:0x00007fdb01a51638>

3D MOL for #<Metabolite:0x00007fdb01a51638>

3D SDF for #<Metabolite:0x00007fdb01a51638>

3D-SDF for #<Metabolite:0x00007fdb01a51638>

PDB for #<Metabolite:0x00007fdb01a51638>

3D PDB for #<Metabolite:0x00007fdb01a51638>

SMILES for #<Metabolite:0x00007fdb01a51638>

INCHI for #<Metabolite:0x00007fdb01a51638>

Structure for #<Metabolite:0x00007fdb01a51638>

3D Structure for #<Metabolite:0x00007fdb01a51638>