MiMeDB: Showing metabocard for Fumitremorgin B (MMDBc0020363)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:22:09 UTC

Update Date

2022-12-15 22:51:45 UTC

Metabolite ID

MMDBc0020363

Metabolite Identification

Common Name

Fumitremorgin B

Description

Fumitremorgin B, also known as lanosulin, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Fumitremorgin B is an extremely weak basic (essentially neutral) compound (based on its pKa). An organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112222D          

 38 42  0  0  1  0            999 V2000
    3.8314   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  6  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 24 31  1  1  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 27 34  1  1  0  0  0
 35  5  1  0  0  0  0
 35 17  1  0  0  0  0
 19 36  1  1  0  0  0
 21 37  1  1  0  0  0
 24 38  1  6  0  0  0
M  END


  Mrv1652305152112222D          

 38 42  0  0  1  0            999 V2000
    3.8314   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  6  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 24 31  1  1  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 27 34  1  1  0  0  0
 35  5  1  0  0  0  0
 35 17  1  0  0  0  0
 19 36  1  1  0  0  0
 21 37  1  1  0  0  0
 24 38  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020363

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@@]([H])(C=C(C)C)C2=C(C3=C(C=C(OC)C=C3)N2CC=C(C)C)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1

> <INCHI_KEY>
WEIYXEFMCIRZHC-MWGWWEMPSA-N

> <FORMULA>
C27H33N3O5

> <MOLECULAR_WEIGHT>
479.577

> <EXACT_MASS>
479.242021175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.049018573247174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7413935126666678

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535161709948355

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13049435801047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7926145897706016

> <JCHEM_POLAR_SURFACE_AREA>
95.24000000000001

> <JCHEM_REFRACTIVITY>
133.33460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <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       7.152  -1.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.783  -1.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.329  -1.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.990   0.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.204   6.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.492   5.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.782   3.981   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.127   6.451   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.588   6.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.087   0.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.413   6.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.645   1.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.352   1.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.009   3.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.341  -0.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.557   0.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.837   5.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.760   5.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.263   4.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.471   3.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.580   2.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.241   4.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.013   3.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.036   5.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.942   3.275   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.398   6.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.603   5.362   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.391   2.756   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.035   5.757   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       2.375   3.839   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       4.265   7.449   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.714   1.752   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.627   7.844   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.832   6.885   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.376   5.017   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.649   2.743   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.785   1.921   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.469   6.490   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   35                                                            
CONECT    6    7   11                                                       
CONECT    7    6   19                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10   12   15                                                       
CONECT   11    6   29                                                       
CONECT   12   10   28                                                       
CONECT   13   16   21                                                       
CONECT   14   17   20                                                       
CONECT   15    1    2   10                                                  
CONECT   16    3    4   13                                                  
CONECT   17    8   14   35                                                  
CONECT   18    9   20   22                                                  
CONECT   19    7   25   29   36                                             
CONECT   20   14   18   28                                                  
CONECT   21   13   23   30   37                                             
CONECT   22   18   23   24                                                  
CONECT   23   21   22   28                                                  
CONECT   24   22   27   31   38                                             
CONECT   25   19   30   32                                                  
CONECT   26   27   29   33                                                  
CONECT   27   24   26   30   34                                             
CONECT   28   12   20   23                                                  
CONECT   29   11   19   26                                                  
CONECT   30   21   25   27                                                  
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35    5   17                                                       
CONECT   36   19                                                            
CONECT   37   21                                                            
CONECT   38   24                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

Synonyms

Value	Source
Lanosulin	ChEBI

Molecular Formula

C₂₇H₃₃N₃O₅

Average Mass

479.577

Monoisotopic Mass

479.242021175

IUPAC Name

(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

Traditional Name

(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@@]([H])(C=C(C)C)C2=C(C3=C(C=C(OC)C=C3)N2CC=C(C)C)[C@]1([H])O

InChI Identifier

InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1

InChI Key

WEIYXEFMCIRZHC-MWGWWEMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Alpha-amino acid or derivatives
N-alkylindole
3-alkylindole
Indole
Anisole
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Piperazine
Substituted pyrrole
Benzenoid
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary alcohol
Lactam
Carboxamide group
Alkanolamine
Azacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heteropentacyclic compound (CHEBI:64531 )
indole alkaloid (CHEBI:64531 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.33 m³·mol⁻¹	ChemAxon
Polarizability	53.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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	7	Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

94836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105113

PDB ID

Not Available

ChEBI ID

64531

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fumitremorgin B (MMDBc0020363)

MOL for #<Metabolite:0x00007fed141c7178>

3D MOL for #<Metabolite:0x00007fed141c7178>

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Structure for #<Metabolite:0x00007fed141c7178>

3D Structure for #<Metabolite:0x00007fed141c7178>