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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:29 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040684

Secondary Accession Numbers

HMDB40684

Metabolite Identification

Common Name

Janthitrem C

Description

Enniatin B1 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Enniatin B1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Enniatin B1 is a potentially toxic compound. Enniatins are toxic due to their ability to act as ionophores, changing ion transport across membranes and disrupting the ionic selectivity of cell walls. Enniatins are cytotoxic and can cause DNA fragmentation, induce apoptosis, and disrupt the ERK signalling pathway. Enniatins have various biological activities and can act as enzyme inhibitors, antifungal and antibacterial agents, and immunomodulatory substances. They can also inhibit the activity of membrane-located ATP-binding cassette (ABC) transporters, multidrug pumps which affect the bioavailability of xenobiotics and pharmaceuticals. They may also act as antifungal and antibacterial agents, and immunomodulatory substances. They are also know to inhibit several enzymes, including acyl coenzyme A:cholesterol acyltransferase and cyclic nucleotide phosphodiesterase. This effect is particularly harmful in mitochondrial membranes, resulting in the uncoupling of oxidative phosphorylation. In the membrane, enniatins form a dimeric structure and are able to transport monovalent ions (especially K+, Mg2+,Ca2+ and Na+) across the membranes. Enniatins are mycotoxins that appear in nature as a mixture of cyclohexadepsipeptides produced by bacteria, fungi, and plants. Enniatins are cytotoxic. They may be found in contaminated cereal crops.

Structure

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


  Mrv0541 09061400522D          

 42 49  0  0  0  0            999 V2000
   -2.0668   -7.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 19  1  2  0  0  0  0
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 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
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 24 23  1  0  0  0  0
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 41 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END

HMDB0040684
     RDKit          3D
Janthitrem C
 89 96  0  0  0  0  0  0  0  0999 V2000
    8.3689    1.9209   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    1.3360   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.1174   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    0.9087   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.5454   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END


  Mrv0541 09061400522D          

 42 49  0  0  0  0            999 V2000
   -2.0668   -7.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040684

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3

> <INCHI_KEY>
HVLXXQDJGPKVMK-UHFFFAOYSA-N

> <FORMULA>
C37H47NO4

> <MOLECULAR_WEIGHT>
569.7734

> <EXACT_MASS>
569.350508997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.13589239570554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.651425666000002

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043857602059877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426595644600024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3535053503601633

> <JCHEM_POLAR_SURFACE_AREA>
74.71000000000001

> <JCHEM_REFRACTIVITY>
167.73829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040684
     RDKit          3D
Janthitrem C
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M  END

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0      -3.858 -13.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.471 -10.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.019 -11.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.229 -11.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.694 -16.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.322 -15.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.457 -14.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.081 -14.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.035 -17.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.826 -12.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.142 -13.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.720 -17.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.564 -16.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.368 -16.634   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.635 -13.784   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.089 -15.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.085 -12.751   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.507 -12.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.915 -16.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.227 -14.756   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.475 -13.278   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.191 -13.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.897 -15.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.619 -12.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.837 -15.284   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.106 -14.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.422 -15.680   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.755 -15.618   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.831 -14.014   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -2.578 -15.495   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   12   21                                                       
CONECT   10   11   30                                                       
CONECT   11   10   35                                                       
CONECT   12    9   37                                                       
CONECT   13   20   23                                                       
CONECT   14   20   26                                                       
CONECT   15   21   24                                                       
CONECT   16   22   28                                                       
CONECT   17   27   29                                                       
CONECT   18   25   33                                                       
CONECT   19    1    2   31                                                  
CONECT   20   13   14   22                                                  
CONECT   21    9   15   36                                                  
CONECT   22   16   20   25                                                  
CONECT   23   13   24   28                                                  
CONECT   24   15   23   32                                                  
CONECT   25   18   22   26                                                  
CONECT   26   14   25   34                                                  
CONECT   27   17   30   37                                                  
CONECT   28   16   23   38                                                  
CONECT   29   17   31   39                                                  
CONECT   30   10   27   41                                                  
CONECT   31   19   29   41                                                  
CONECT   32   24   36   38                                                  
CONECT   33    3    4   18   42                                             
CONECT   34    5    6   26   42                                             
CONECT   35    7   11   36   37                                             
CONECT   36    8   21   32   35                                             
CONECT   37   12   27   35   40                                             
CONECT   38   28   32                                                       
CONECT   39   29                                                            
CONECT   40   37                                                            
CONECT   41   30   31                                                       
CONECT   42   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0040684
HETATM    1  C1  UNL     1       8.369   1.921  -2.567  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.008   1.336  -1.438  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.999   1.117  -0.371  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.574   0.909  -1.289  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.087   1.545  -0.147  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.722   1.414  -0.011  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.330   1.845   1.373  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.936   1.375   1.764  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.775  -0.088   1.511  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.016  -0.742   2.142  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.840  -0.237   0.004  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.141   0.879  -0.524  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.238  -1.452  -0.533  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.085  -2.595   0.418  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.683  -2.240   1.791  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.239  -2.666   2.072  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.507  -1.502   1.562  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.297  -0.371   1.570  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.411   0.667   1.104  1.00  0.00           N  
HETATM   20  C17 UNL     1      -1.632   0.236   0.801  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.742   0.917   0.282  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.913   0.210   0.058  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.039  -1.146   0.323  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.934  -1.789   0.831  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.744  -1.112   1.068  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.423  -1.542  -0.038  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.838  -0.499  -1.055  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.190   0.706  -0.475  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.794   1.873  -0.537  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.148   2.001  -1.181  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.069   2.295  -2.637  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.843   3.155  -0.490  1.00  0.00           C  
HETATM   33  O3  UNL     1      -7.868   0.850  -0.872  1.00  0.00           O  
HETATM   34  C30 UNL     1      -7.296  -0.333  -1.215  1.00  0.00           C  
HETATM   35  C31 UNL     1      -8.019  -1.409  -0.376  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.644  -0.736  -2.663  1.00  0.00           C  
HETATM   37  C33 UNL     1       1.610  -0.761   2.088  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.662  -0.681   3.620  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.269   0.016  -0.312  1.00  0.00           C  
HETATM   40  C36 UNL     1       5.064  -0.919  -0.805  1.00  0.00           C  
HETATM   41  C37 UNL     1       6.488  -0.566  -1.077  1.00  0.00           C  
HETATM   42  O4  UNL     1       7.013  -1.304  -2.128  1.00  0.00           O  
HETATM   43  H1  UNL     1       7.651   2.099  -3.386  1.00  0.00           H  
HETATM   44  H2  UNL     1       9.398   2.231  -2.684  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.565   1.142   0.633  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.525   0.159  -0.603  1.00  0.00           H  
HETATM   47  H5  UNL     1       9.761   1.945  -0.461  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.990   1.161  -2.189  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.238   2.065  -0.768  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.259   2.969   1.345  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.089   1.626   2.150  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.250   1.942   1.074  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.765   1.704   2.784  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.027  -0.463   3.224  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.017  -1.824   2.070  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.946  -0.354   1.691  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.357   0.902  -1.492  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.795  -1.804  -1.421  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.206  -1.232  -0.950  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.001  -3.222   0.418  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.290  -3.276  -0.013  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.289  -2.768   2.554  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.019  -3.600   1.479  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.116  -2.833   3.146  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.120   1.667   0.973  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.674   1.984   0.064  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.973  -2.847   1.057  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.105  -1.524   0.828  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.463  -2.533  -0.526  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.342  -0.752  -2.022  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.331   2.744  -0.133  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.087   3.416  -2.779  1.00  0.00           H  
HETATM   73  H31 UNL     1      -6.160   1.948  -3.131  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.006   1.940  -3.137  1.00  0.00           H  
HETATM   75  H33 UNL     1      -8.872   3.247  -0.933  1.00  0.00           H  
HETATM   76  H34 UNL     1      -7.315   4.104  -0.605  1.00  0.00           H  
HETATM   77  H35 UNL     1      -8.027   2.916   0.593  1.00  0.00           H  
HETATM   78  H36 UNL     1      -7.548  -2.387  -0.549  1.00  0.00           H  
HETATM   79  H37 UNL     1      -9.046  -1.470  -0.820  1.00  0.00           H  
HETATM   80  H38 UNL     1      -8.096  -1.107   0.669  1.00  0.00           H  
HETATM   81  H39 UNL     1      -7.631  -1.842  -2.741  1.00  0.00           H  
HETATM   82  H40 UNL     1      -8.632  -0.380  -2.954  1.00  0.00           H  
HETATM   83  H41 UNL     1      -6.807  -0.357  -3.278  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.404  -1.394   4.034  1.00  0.00           H  
HETATM   85  H43 UNL     1       1.897   0.309   3.987  1.00  0.00           H  
HETATM   86  H44 UNL     1       0.670  -1.027   4.036  1.00  0.00           H  
HETATM   87  H45 UNL     1       4.756  -1.922  -1.023  1.00  0.00           H  
HETATM   88  H46 UNL     1       7.038  -0.789  -0.121  1.00  0.00           H  
HETATM   89  H47 UNL     1       7.525  -2.055  -1.732  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3    4
CONECT    3   45   46   47
CONECT    4    5   41   48
CONECT    5    6
CONECT    6    7   39   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   11   37
CONECT   10   54   55   56
CONECT   11   12   13   39
CONECT   12   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   37   62
CONECT   16   17   63   64
CONECT   17   18   18   25
CONECT   18   19   37
CONECT   19   20   65
CONECT   20   21   21   25
CONECT   21   22   66
CONECT   22   23   23   28
CONECT   23   24   26
CONECT   24   25   25   67
CONECT   26   27   68   69
CONECT   27   28   34   70
CONECT   28   29   29
CONECT   29   30   71
CONECT   30   31   32   33
CONECT   31   72   73   74
CONECT   32   75   76   77
CONECT   33   34
CONECT   34   35   36
CONECT   35   78   79   80
CONECT   36   81   82   83
CONECT   37   38
CONECT   38   84   85   86
CONECT   39   40   40
CONECT   40   41   87
CONECT   41   42   88
CONECT   42   89
END

HMDB0040684
     RDKit          3D
Janthitrem C
 89 96  0  0  0  0  0  0  0  0999 V2000
    8.3689    1.9209   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    1.3360   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.1174   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    0.9087   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.5454   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.4139   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.8454    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.3753    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -0.0880    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -0.7424    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -0.2373    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    0.8794   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -1.4519   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -2.5952    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -2.2397    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -2.6662    2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.5018    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -0.3709    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.6668    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.2360    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.9167    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.2096    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -1.1457    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -1.7895    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.1124    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -1.5420   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383   -0.4986   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.7057   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7942    1.8729   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    2.0010   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0688    2.2954   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    3.1547   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8682    0.8499   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2959   -0.3330   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -1.4089   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6441   -0.7361   -2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.7610    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.6810    3.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    0.0155   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.9193   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -0.5662   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -1.3041   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506    2.0993   -3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    2.2306   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649    1.1416    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248    0.1594   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606    1.9445   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    1.1606   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    2.0650   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    2.9693    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.6259    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.9423    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.7040    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -0.4631    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.8245    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -0.3535    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    0.9023   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -1.8041   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -1.2316   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -3.2224    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -3.2763   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.7679    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -3.5996    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -2.8325    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    1.6668    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    1.9842    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.8471    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046   -1.5238    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -2.5332   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -0.7520   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    2.7436   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0873    3.4156   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    1.9485   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063    1.9399   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8724    3.2475   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3151    4.1044   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0271    2.9158    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482   -2.3872   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0456   -1.4698   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960   -1.1070    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -1.8425   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6320   -0.3801   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071   -0.3570   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.3938    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.3089    3.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -1.0267    4.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -1.9223   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.7895   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254   -2.0551   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 18 37  1  0
 37 38  1  0
 11 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41  4  1  0
 39  6  1  0
 37  9  1  0
 37 15  1  0
 25 17  1  0
 34 27  1  0
 25 20  1  0
 28 22  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
 10 54  1  0
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 12 57  1  0
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 15 62  1  0
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 16 64  1  0
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 21 66  1  0
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 35 80  1  0
 36 81  1  0
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 38 84  1  0
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 38 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₄

Average Molecular Weight

569.7734

Monoisotopic Molecular Weight

569.350508997

IUPAC Name

2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

Traditional Name

CAS Registry Number

73561-91-8

SMILES

CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

InChI Identifier

InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3

InChI Key

HVLXXQDJGPKVMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Nervous system disorder

Seizure (HMDB: HMDB0040684)

Central nervous system disorder

Psychiatric disorder

Confusion (HMDB: HMDB0040684)

Paralysis (HMDB: HMDB0040684)

Disposition

Biological location

Cell membrane (HMDB: HMDB0040684)

Cellular substructure

Extracellular (HMDB: HMDB0040684)
Membrane (HMDB: HMDB0040684)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0040684)
Inhalation (HMDB: HMDB0040684)

Enteral

Ingestion (HMDB: HMDB0040684)

Source

Endogenous

Endogenous (HMDB: HMDB0040684)

Exogenous

Food

Food (HMDB: HMDB0040684)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040684)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040684)

Nutrient

Nutrient (HMDB: HMDB0040684)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040684)

Emulsifier (HMDB: HMDB0040684)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.00039 g/L	ALOGPS
logP	6.22	ALOGPS
logP	5.65	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	74.71 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	167.74 m³·mol⁻¹	ChemAxon
Polarizability	69.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	234.449	31661259
DarkChem	[M-H]-	226.52	31661259
DeepCCS	[M+H]+	241.003	30932474
DeepCCS	[M-H]-	238.608	30932474
DeepCCS	[M-2H]-	271.771	30932474
DeepCCS	[M+Na]+	246.916	30932474
AllCCS	[M+H]+	238.5	32859911
AllCCS	[M+H-H2O]+	237.2	32859911
AllCCS	[M+NH4]+	239.7	32859911
AllCCS	[M+Na]+	240.1	32859911
AllCCS	[M-H]-	236.4	32859911
AllCCS	[M+Na-2H]-	239.5	32859911
AllCCS	[M+HCOO]-	243.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Janthitrem C	CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O	4526.7	Standard polar	33892256
Janthitrem C	CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O	4301.0	Standard non polar	33892256
Janthitrem C	CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O	4694.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Janthitrem C,1TMS,isomer #1	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C)(CCC4CC5=C([NH]C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O	4713.4	Semi standard non polar	33892256
Janthitrem C,1TMS,isomer #2	C=C(C)C1OC2CCC3(C)C(O)(CCC4CC5=C([NH]C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C	4734.5	Semi standard non polar	33892256
Janthitrem C,1TMS,isomer #3	C=C(C)C1OC2CCC3(C)C(O)(CCC4CC5=C(N([Si](C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O	4782.5	Semi standard non polar	33892256
Janthitrem C,2TMS,isomer #1	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C)(CCC4CC5=C([NH]C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C	4654.3	Semi standard non polar	33892256
Janthitrem C,2TMS,isomer #2	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C)(CCC4CC5=C(N([Si](C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O	4658.3	Semi standard non polar	33892256
Janthitrem C,2TMS,isomer #3	C=C(C)C1OC2CCC3(C)C(O)(CCC4CC5=C(N([Si](C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C	4693.0	Semi standard non polar	33892256
Janthitrem C,3TMS,isomer #1	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C)(CCC4CC5=C(N([Si](C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C	4573.8	Semi standard non polar	33892256
Janthitrem C,3TMS,isomer #1	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C)(CCC4CC5=C(N([Si](C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C	4510.0	Standard non polar	33892256
Janthitrem C,1TBDMS,isomer #1	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C(C)(C)C)(CCC4CC5=C([NH]C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O	4904.7	Semi standard non polar	33892256
Janthitrem C,1TBDMS,isomer #2	C=C(C)C1OC2CCC3(C)C(O)(CCC4CC5=C([NH]C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C(C)(C)C	4944.2	Semi standard non polar	33892256
Janthitrem C,1TBDMS,isomer #3	C=C(C)C1OC2CCC3(C)C(O)(CCC4CC5=C(N([Si](C)(C)C(C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O	4923.9	Semi standard non polar	33892256
Janthitrem C,2TBDMS,isomer #1	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C(C)(C)C)(CCC4CC5=C([NH]C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C(C)(C)C	5029.8	Semi standard non polar	33892256
Janthitrem C,2TBDMS,isomer #2	C=C(C)C1OC2CCC3(C)C(O[Si](C)(C)C(C)(C)C)(CCC4CC5=C(N([Si](C)(C)C(C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O	4970.9	Semi standard non polar	33892256
Janthitrem C,2TBDMS,isomer #3	C=C(C)C1OC2CCC3(C)C(O)(CCC4CC5=C(N([Si](C)(C)C(C)(C)C)C6=CC7=C(C=C56)CC5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O[Si](C)(C)C(C)(C)C	5015.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uea-2101980000-004898dac037c6eb0d82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (1 TMS) - 70eV, Positive	splash10-05i0-2000094000-02c879ad0679ec16ae2f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS ("Janthitrem C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Janthitrem C 10V, Positive-QTOF	splash10-0uk9-1000290000-efa18aa40d40d7d78f5e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 20V, Positive-QTOF	splash10-03di-1000290000-487e4af99eae6f37aac8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 40V, Positive-QTOF	splash10-0fl3-5002910000-f4dc40e41661060ef1a3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 10V, Negative-QTOF	splash10-014i-2000090000-90963684398c3f7bbf93	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 20V, Negative-QTOF	splash10-014i-4000290000-2768f11f0881941c5573	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 40V, Negative-QTOF	splash10-00vl-6100920000-84ee397f31f92386f0f8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 10V, Negative-QTOF	splash10-014i-0000090000-cb2f2249ab92469082f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 20V, Negative-QTOF	splash10-014i-0000090000-3210281842b56e2699c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 40V, Negative-QTOF	splash10-014i-0200190000-21b9f437d33d516963ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 10V, Positive-QTOF	splash10-00di-0000090000-4bdd391e4d19a1cb6224	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 20V, Positive-QTOF	splash10-0229-1010390000-940ad20fa73c5c420606	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem C 40V, Positive-QTOF	splash10-0pba-6021930000-4510ced92049a5e05aa2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

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

177097

PDB ID

Not Available

ChEBI ID

Not Available

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 Janthitrem C (HMDB0040684)

MOL for HMDB0040684 (Janthitrem C)

3D MOL for HMDB0040684 (Janthitrem C)

3D SDF for HMDB0040684 (Janthitrem C)

3D-SDF for HMDB0040684 (Janthitrem C)

PDB for HMDB0040684 (Janthitrem C)

3D PDB for HMDB0040684 (Janthitrem C)

SMILES for HMDB0040684 (Janthitrem C)

INCHI for HMDB0040684 (Janthitrem C)

Structure for HMDB0040684 (Janthitrem C)

3D Structure for HMDB0040684 (Janthitrem C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra