MiMeDB: Showing metabocard for Fusarielin G (MMDBc0028218)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:51:08 UTC

Update Date

2025-10-07 16:07:50 UTC

Metabolite ID

MMDBc0028218

Metabolite Identification

Common Name

Fusarielin G

Description

Fusarielin G is a member of the chemical class of metabolites known as fusarielins, which are produced by certain fungi. This compound has a complex chemical structure that features a unique arrangement of carbon, hydrogen, and nitrogen atoms, contributing to its potential bioactivity. Fusarielin G is involved in various biochemical pathways, particularly in the context of fungal metabolism and secondary metabolite production. The biosynthesis of fusarielin G is linked to the metabolic processes of the marine-derived fungus Fusarium graminearum SYSU-MS5127, from which it was isolated alongside other fusarielins (PMID:33293055 ). This indicates its role within the fungal metabolic network, potentially influencing the synthesis of other related compounds and participating in ecological interactions. The intricate chemical structure and the pathways in which fusarielin G is involved highlight its significance in the study of fungal metabolites and their potential applications in biotechnology and pharmacology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119512D          

 40 42  0  0  1  0            999 V2000
    0.8083    4.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    4.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    6.2531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7753    1.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2835    2.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4474    1.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640    2.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5948    5.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6279    1.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4309    7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4144    5.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    7.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    7.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    4.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    5.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    5.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    2.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    3.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    2.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    6.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    0.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  5  1  1  0  0  0
 18 12  1  0  0  0  0
 19 10  1  1  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  1  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  1  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 22 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  1  0  0  0
M  END


  Mrv1652305152119512D          

 40 42  0  0  1  0            999 V2000
    0.8083    4.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    4.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    6.2531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7753    1.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2835    2.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4474    1.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640    2.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5948    5.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6279    1.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4309    7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4144    5.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    7.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    7.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    4.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    5.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    5.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    2.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    3.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    2.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    6.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    0.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  5  1  1  0  0  0
 18 12  1  0  0  0  0
 19 10  1  1  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  1  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  1  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 22 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028218

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-7-15(3)21-19(10-8-9-16(4)22(26)17(5)24(27)28)18-12-11-14(2)13-20(18)23-25(21,6)29-23/h7-11,17-23,26H,12-13H2,1-6H3,(H,27,28)/b10-8-,15-7+,16-9+/t17-,18+,19+,20-,21+,22-,23+,25-/m1/s1

> <INCHI_KEY>
XJOCCPDTMHUETM-QWJYDNQESA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03201573178774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-1aH,2H,3H,3aH,4H,7H,7aH,7bH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.364252784000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.37788140787023

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30269384102897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1913226732261863

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
118.9271

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-2H,3H,3aH,4H,7H,7aH,7bH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid

> <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       1.509   8.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.934  -0.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.285   5.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.016   7.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.263  11.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.708   3.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.427   7.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.957   7.433   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.569   8.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.875   6.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.628   2.487   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.710   3.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.486   0.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.016   1.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.815   5.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.098   9.023   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.792  11.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.180   3.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.263   4.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.569   2.133   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.733   4.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.710  10.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.039   1.957   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.404  13.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.121   3.193   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.240  10.613   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.486  14.322   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.934  13.262   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.509   1.780   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       3.039   8.669   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.486   7.610   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.392  10.376   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.288   5.584   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.180  10.259   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.792   4.960   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.345   6.020   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.651   3.370   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.203   4.430   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.322  11.849   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.215   0.427   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   25                                                            
CONECT    7    1   15   30                                                  
CONECT    8    9   10   31                                                  
CONECT    9    8   16   32                                                  
CONECT   10    8   19   33                                                  
CONECT   11   12   14                                                       
CONECT   12   11   18                                                       
CONECT   13   14   20                                                       
CONECT   14    2   11   13                                                  
CONECT   15    3    7   21                                                  
CONECT   16    4    9   22                                                  
CONECT   17    5   22   24   34                                             
CONECT   18   12   19   20   35                                             
CONECT   19   10   18   21   36                                             
CONECT   20   13   18   23   37                                             
CONECT   21   15   19   25   38                                             
CONECT   22   16   17   26   39                                             
CONECT   23   20   25   29   40                                             
CONECT   24   17   27   28                                                  
CONECT   25    6   21   23   29                                             
CONECT   26   22                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29   23   25                                                       
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

Synonyms

Value	Source
(2R,3S)-7-[(1AR,2R,3S,3as,7ar,7BS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-1ah,2H,3H,3ah,4H,7H,7ah,7BH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoate	Generator

Molecular Formula

C₂₅H₃₆O₄

Average Mass

400.559

Monoisotopic Mass

400.261359639

IUPAC Name

(2R,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-1aH,2H,3H,3aH,4H,7H,7aH,7bH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid

Traditional Name

(2R,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-2H,3H,3aH,4H,7H,7aH,7bH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)=C(C)[C@@]1([H])[C@@]([H])(C([H])=C([H])C(\[H])=C(/C)[C@@]([H])(O)[C@@]([H])(C)C(O)=O)[C@]2([H])CC=C(C)C[C@@]2([H])[C@]2([H])O[C@]12C

InChI Identifier

InChI=1S/C25H36O4/c1-7-15(3)21-19(10-8-9-16(4)22(26)17(5)24(27)28)18-12-11-14(2)13-20(18)23-25(21,6)29-23/h7-11,17-23,26H,12-13H2,1-6H3,(H,27,28)/b10-8-,15-7+,16-9+/t17-,18+,19+,20-,21+,22-,23+,25-/m1/s1

InChI Key

XJOCCPDTMHUETM-QWJYDNQESA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.36	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.93 m³·mol⁻¹	ChemAxon
Polarizability	47.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	150.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	42.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	568.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	586.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	619.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	232.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3070.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	74.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	330.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	606.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	253.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	156.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	190.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	179.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	105.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	418.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1088.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1225.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Fusarielin G_TMS_1	CC=C(C)[C@H]1[C@@H](C=C/C=C(\C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)O)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C	standard non polar	2025-10-23	2332.76
Gas Chromatography	Fusarielin G_TMS_2	CC=C(C)[C@H]1[C@@H](C=C/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O[Si](C)(C)C)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C	standard non polar	2025-10-23	1579.78
Gas Chromatography	Fusarielin G_TMS_3	CC=C(C)[C@H]1[C@@H](C=C/C=C(\C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)O[Si](C)(C)C)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C	standard non polar	2025-10-23	2237.19
Gas Chromatography	Fusarielin G_TMS_1	CC=C(C)[C@H]1[C@@H](C=C/C=C(\C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)O)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C	standard polar	2025-10-23	1103.83
Gas Chromatography	Fusarielin G_TMS_2	CC=C(C)[C@H]1[C@@H](C=C/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O[Si](C)(C)C)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C	standard polar	2025-10-23	1990.94
Gas Chromatography	Fusarielin G_TMS_3	CC=C(C)[C@H]1[C@@H](C=C/C=C(\C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)O[Si](C)(C)C)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C	standard polar	2025-10-23	2598.46

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Fusarielin G (MMDBc0028218)

MOL for #<Metabolite:0x00007fc92e56ff00>

3D MOL for #<Metabolite:0x00007fc92e56ff00>

3D SDF for #<Metabolite:0x00007fc92e56ff00>

3D-SDF for #<Metabolite:0x00007fc92e56ff00>

PDB for #<Metabolite:0x00007fc92e56ff00>

3D PDB for #<Metabolite:0x00007fc92e56ff00>

SMILES for #<Metabolite:0x00007fc92e56ff00>

INCHI for #<Metabolite:0x00007fc92e56ff00>

Structure for #<Metabolite:0x00007fc92e56ff00>

3D Structure for #<Metabolite:0x00007fc92e56ff00>