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Showing metabocard for Janthitrem E (HMDB0030529)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:26 UTC
Update Date2022-03-07 02:52:35 UTC
HMDB IDHMDB0030529
Secondary Accession Numbers
  • HMDB30529
Metabolite Identification
Common NameJanthitrem E
DescriptionJanthitrem E belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. These are terpene compounds formed by four isoprene units. Generalized seizures may be treated with diazepam followed by methocarbamol or a barbiturate such as pentobarbital sodium. They cause a neurological disease of cattle known as "staggers syndrome". Janthitrem E is an extremely weak basic (essentially neutral) compound (based on its pKa). Janthitrem E is produced by Penicillium janthinellum. Janthitrem E is a potentially toxic compound. Gastric lavage should be performed and activated charcoal administered to limit further absorption of toxins. They are thought to inhibit gamma-aminobutyric acid (GABA) receptors, both pre- and postsynaptic, as well as inhibit transmitter breakdown at the GABA-T receptors. This would initially increase neurotransmitter levels, potentiating the GABA-induced chloride current, then lead to decreased levels of neurotransmitter in the synapse. Tremorgenic mycotoxins affect central nervous system activity.
Structure
Data?1563861999
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030529 (Janthitrem E)


  Mrv0541 09061400412D          

 44 51  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0030529 (Janthitrem E)

HMDB0030529
     RDKit          3D
Janthitrem E
 93100  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0030529 (Janthitrem E)


  Mrv0541 09061400412D          

 44 51  0  0  0  0            999 V2000
    8.1586   -5.9655    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
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M  END
> <DATABASE_ID>
HMDB0030529

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3

> <INCHI_KEY>
TVRIMSLYKUNOPS-UHFFFAOYSA-N

> <FORMULA>
C37H49NO6

> <MOLECULAR_WEIGHT>
603.7881

> <EXACT_MASS>
603.355988305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41527632161348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-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-9,12,21-triol

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.494609912000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.710805575428832

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24717250053812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1349993218367116

> <JCHEM_POLAR_SURFACE_AREA>
115.17000000000002

> <JCHEM_REFRACTIVITY>
171.0596

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-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-9,12,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030529 (Janthitrem E)

HMDB0030529
     RDKit          3D
Janthitrem E
 93100  0  0  0  0  0  0  0  0999 V2000
   -8.1881   -1.9691    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2776   -0.6834    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2436    0.3500    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 28  1  0
 12  8  2  0
 43 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  7 52  1  0
  9 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
M  END
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PDB for HMDB0030529 (Janthitrem E)

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      15.229 -11.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.019 -11.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.308 -13.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.706 -11.101   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       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.564 -16.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.635 -13.784   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.089 -15.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.085 -12.751   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.915 -16.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.227 -14.756   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.475 -13.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.368 -16.634   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.897 -15.238   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      15.619 -12.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.507 -12.416   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      13.810 -18.109   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.822 -11.615   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   12   18                                                       
CONECT   10   11   27                                                       
CONECT   11   10   35                                                       
CONECT   12    9   37                                                       
CONECT   13   18   22                                                       
CONECT   14   20   21                                                       
CONECT   15   19   25                                                       
CONECT   16   24   26                                                       
CONECT   17   23   32                                                       
CONECT   18    9   13   36                                                  
CONECT   19   15   21   23                                                  
CONECT   20   14   22   25                                                  
CONECT   21   14   19   29                                                  
CONECT   22   13   20   30                                                  
CONECT   23   17   19   28                                                  
CONECT   24   16   27   37                                                  
CONECT   25   15   20   38                                                  
CONECT   26   16   31   39                                                  
CONECT   27   10   24   43                                                  
CONECT   28   23   29   34                                                  
CONECT   29   21   28   40                                                  
CONECT   30   22   36   38                                                  
CONECT   31   26   33   43                                                  
CONECT   32    1    2   17   44                                             
CONECT   33    3    4   31   41                                             
CONECT   34    5    6   28   44                                             
CONECT   35    7   11   36   37                                             
CONECT   36    8   18   30   35                                             
CONECT   37   12   24   35   42                                             
CONECT   38   25   30                                                       
CONECT   39   26                                                            
CONECT   40   29                                                            
CONECT   41   33                                                            
CONECT   42   37                                                            
CONECT   43   27   31                                                       
CONECT   44   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END
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3D PDB for HMDB0030529 (Janthitrem E)

COMPND    HMDB0030529
HETATM    1  C1  UNL     1      -8.188  -1.969   2.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.708  -0.985   1.170  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.468   0.324   1.421  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.278  -0.683   1.416  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.604  -0.118   0.443  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.244   0.350   0.215  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.203   0.508   1.108  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.966   0.979   0.684  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.804   1.225   1.316  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.130   1.682   0.460  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.432   1.745  -0.799  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.740   1.301  -0.637  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.789   1.138  -1.515  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.033   0.668  -1.107  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.303   0.402  -1.821  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.623   1.601  -2.500  1.00  0.00           O  
HETATM   17  C15 UNL     1      -6.373   0.154  -0.819  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.103  -1.171  -1.078  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.046  -2.260  -1.119  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.781  -1.071  -2.427  1.00  0.00           C  
HETATM   21  O2  UNL     1      -8.016  -1.397  -0.092  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.566   2.248  -1.780  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.636   2.848  -0.894  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.974   2.934  -1.522  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.080   2.293  -0.684  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.622   0.932  -0.364  1.00  0.00           C  
HETATM   27  O3  UNL     1       3.238   0.288  -1.543  1.00  0.00           O  
HETATM   28  C24 UNL     1       4.634   0.047   0.277  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.821   0.423   0.673  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.712  -0.589   1.297  1.00  0.00           C  
HETATM   31  O4  UNL     1       6.383  -0.656   2.668  1.00  0.00           O  
HETATM   32  C27 UNL     1       6.346  -1.925   0.700  1.00  0.00           C  
HETATM   33  C28 UNL     1       6.809  -2.070  -0.728  1.00  0.00           C  
HETATM   34  C29 UNL     1       6.662  -3.501  -1.200  1.00  0.00           C  
HETATM   35  C30 UNL     1       8.297  -1.741  -0.839  1.00  0.00           C  
HETATM   36  O5  UNL     1       6.136  -1.266  -1.623  1.00  0.00           O  
HETATM   37  O6  UNL     1       5.036  -2.224   0.906  1.00  0.00           O  
HETATM   38  C31 UNL     1       4.119  -1.366   0.416  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.792  -1.390   1.145  1.00  0.00           C  
HETATM   40  C33 UNL     1       1.827  -0.369   0.580  1.00  0.00           C  
HETATM   41  C34 UNL     1       2.469   1.015   0.627  1.00  0.00           C  
HETATM   42  C35 UNL     1       3.035   1.129   2.051  1.00  0.00           C  
HETATM   43  C36 UNL     1       1.555   2.143   0.410  1.00  0.00           C  
HETATM   44  C37 UNL     1       1.666   3.179   1.542  1.00  0.00           C  
HETATM   45  H1  UNL     1      -8.109  -1.487   3.235  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.521  -2.839   2.236  1.00  0.00           H  
HETATM   47  H3  UNL     1      -9.237  -2.246   2.086  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.790   1.179   1.553  1.00  0.00           H  
HETATM   49  H5  UNL     1      -9.092   0.268   2.337  1.00  0.00           H  
HETATM   50  H6  UNL     1      -9.175   0.545   0.590  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.766  -0.898   2.335  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.367   0.256   2.158  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.643   1.083   2.329  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.609   1.392  -2.550  1.00  0.00           H  
HETATM   55  H11 UNL     1      -5.198  -0.421  -2.560  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.362   1.566  -3.442  1.00  0.00           H  
HETATM   57  H13 UNL     1      -7.061   0.992  -0.725  1.00  0.00           H  
HETATM   58  H14 UNL     1      -6.136  -2.857  -2.070  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.151  -2.951  -0.239  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.025  -1.867  -1.105  1.00  0.00           H  
HETATM   61  H17 UNL     1      -7.693  -2.066  -2.909  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.857  -0.841  -2.356  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.268  -0.348  -3.097  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.129   3.022  -2.451  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.890   1.423  -2.399  1.00  0.00           H  
HETATM   66  H22 UNL     1       1.292   3.914  -0.724  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.273   3.982  -1.800  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.955   2.368  -2.479  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.389   2.913   0.154  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.965   2.226  -1.376  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.840   0.539  -2.261  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.113   1.461   0.534  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.784  -0.346   1.161  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.044  -1.545   2.929  1.00  0.00           H  
HETATM   75  H31 UNL     1       6.949  -2.685   1.281  1.00  0.00           H  
HETATM   76  H32 UNL     1       7.191  -3.609  -2.170  1.00  0.00           H  
HETATM   77  H33 UNL     1       7.142  -4.217  -0.497  1.00  0.00           H  
HETATM   78  H34 UNL     1       5.598  -3.764  -1.408  1.00  0.00           H  
HETATM   79  H35 UNL     1       8.642  -2.234  -1.775  1.00  0.00           H  
HETATM   80  H36 UNL     1       8.484  -0.674  -0.949  1.00  0.00           H  
HETATM   81  H37 UNL     1       8.862  -2.217  -0.016  1.00  0.00           H  
HETATM   82  H38 UNL     1       6.727  -1.097  -2.392  1.00  0.00           H  
HETATM   83  H39 UNL     1       3.882  -1.674  -0.645  1.00  0.00           H  
HETATM   84  H40 UNL     1       2.882  -1.360   2.231  1.00  0.00           H  
HETATM   85  H41 UNL     1       2.337  -2.396   0.902  1.00  0.00           H  
HETATM   86  H42 UNL     1       1.550  -0.661  -0.450  1.00  0.00           H  
HETATM   87  H43 UNL     1       0.952  -0.367   1.233  1.00  0.00           H  
HETATM   88  H44 UNL     1       3.875   0.421   2.194  1.00  0.00           H  
HETATM   89  H45 UNL     1       2.218   0.791   2.722  1.00  0.00           H  
HETATM   90  H46 UNL     1       3.415   2.129   2.265  1.00  0.00           H  
HETATM   91  H47 UNL     1       0.794   3.874   1.356  1.00  0.00           H  
HETATM   92  H48 UNL     1       1.484   2.734   2.523  1.00  0.00           H  
HETATM   93  H49 UNL     1       2.561   3.793   1.450  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   21
CONECT    3   48   49   50
CONECT    4    5    5   51
CONECT    5    6   17
CONECT    6    7    7   14
CONECT    7    8   52
CONECT    8    9   12   12
CONECT    9   10   53
CONECT   10   11   11   43
CONECT   11   12   22
CONECT   12   13
CONECT   13   14   14   54
CONECT   14   15
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   57
CONECT   18   19   20   21
CONECT   19   58   59   60
CONECT   20   61   62   63
CONECT   22   23   64   65
CONECT   23   24   43   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   28   41
CONECT   27   71
CONECT   28   29   29   38
CONECT   29   30   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   37   75
CONECT   33   34   35   36
CONECT   34   76   77   78
CONECT   35   79   80   81
CONECT   36   82
CONECT   37   38
CONECT   38   39   83
CONECT   39   40   84   85
CONECT   40   41   86   87
CONECT   41   42   43
CONECT   42   88   89   90
CONECT   43   44
CONECT   44   91   92   93
END
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SMILES for HMDB0030529 (Janthitrem E)

CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O
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INCHI for HMDB0030529 (Janthitrem E)

InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC37H49NO6
Average Molecular Weight603.7881
Monoisotopic Molecular Weight603.355988305
IUPAC Name8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-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-9,12,21-triol
Traditional Name8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-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-9,12,21-triol
CAS Registry Number90986-50-8
SMILES
CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O
InChI Identifier
InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3
InChI KeyTVRIMSLYKUNOPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNot Available
Direct ParentNaphthopyrans
Alternative Parents
Substituents
  • Naphthopyran
  • Naphthalene
  • 3-alkylindole
  • Indane
  • Indole
  • Indole or derivatives
  • Pyran
  • Benzenoid
  • Cyclic alcohol
  • Tertiary alcohol
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Polyol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP4.69ALOGPS
logP3.49ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.25ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area115.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity171.06 m³·mol⁻¹ChemAxon
Polarizability71.42 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+239.47231661259
DarkChem[M-H]-224.15531661259
DeepCCS[M+H]+245.8830932474
DeepCCS[M-H]-243.92830932474
DeepCCS[M-2H]-277.16830932474
DeepCCS[M+Na]+251.6230932474
AllCCS[M+H]+240.432859911
AllCCS[M+H-H2O]+239.232859911
AllCCS[M+NH4]+241.432859911
AllCCS[M+Na]+241.632859911
AllCCS[M-H]-237.932859911
AllCCS[M+Na-2H]-241.632859911
AllCCS[M+HCOO]-245.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Janthitrem ECC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O4296.2Standard polar33892256
Janthitrem ECC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O4129.9Standard non polar33892256
Janthitrem ECC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O4905.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Janthitrem E,1TMS,isomer #1CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14978.8Semi standard non polar33892256
Janthitrem E,1TMS,isomer #2CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C14933.5Semi standard non polar33892256
Janthitrem E,1TMS,isomer #3CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C14937.0Semi standard non polar33892256
Janthitrem E,1TMS,isomer #4CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14992.6Semi standard non polar33892256
Janthitrem E,1TMS,isomer #5CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15055.2Semi standard non polar33892256
Janthitrem E,2TMS,isomer #1CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14799.7Semi standard non polar33892256
Janthitrem E,2TMS,isomer #10CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14971.3Semi standard non polar33892256
Janthitrem E,2TMS,isomer #2CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14807.4Semi standard non polar33892256
Janthitrem E,2TMS,isomer #3CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14902.6Semi standard non polar33892256
Janthitrem E,2TMS,isomer #4CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14958.6Semi standard non polar33892256
Janthitrem E,2TMS,isomer #5CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C14766.2Semi standard non polar33892256
Janthitrem E,2TMS,isomer #6CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14805.3Semi standard non polar33892256
Janthitrem E,2TMS,isomer #7CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C14878.6Semi standard non polar33892256
Janthitrem E,2TMS,isomer #8CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14839.3Semi standard non polar33892256
Janthitrem E,2TMS,isomer #9CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C14883.4Semi standard non polar33892256
Janthitrem E,3TMS,isomer #1CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14637.6Semi standard non polar33892256
Janthitrem E,3TMS,isomer #10CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14769.1Semi standard non polar33892256
Janthitrem E,3TMS,isomer #2CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14710.8Semi standard non polar33892256
Janthitrem E,3TMS,isomer #3CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14730.6Semi standard non polar33892256
Janthitrem E,3TMS,isomer #4CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14746.4Semi standard non polar33892256
Janthitrem E,3TMS,isomer #5CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14740.5Semi standard non polar33892256
Janthitrem E,3TMS,isomer #6CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14859.6Semi standard non polar33892256
Janthitrem E,3TMS,isomer #7CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14662.5Semi standard non polar33892256
Janthitrem E,3TMS,isomer #8CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C14692.2Semi standard non polar33892256
Janthitrem E,3TMS,isomer #9CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14730.1Semi standard non polar33892256
Janthitrem E,4TMS,isomer #1CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14589.0Semi standard non polar33892256
Janthitrem E,4TMS,isomer #2CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14589.6Semi standard non polar33892256
Janthitrem E,4TMS,isomer #3CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14659.4Semi standard non polar33892256
Janthitrem E,4TMS,isomer #4CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C14684.7Semi standard non polar33892256
Janthitrem E,4TMS,isomer #5CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)C(C(C)(C)O)OC4CCC32C)C14604.1Semi standard non polar33892256
Janthitrem E,1TBDMS,isomer #1CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)OC4CCC32C)C15204.9Semi standard non polar33892256
Janthitrem E,1TBDMS,isomer #2CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15135.5Semi standard non polar33892256
Janthitrem E,1TBDMS,isomer #3CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15143.2Semi standard non polar33892256
Janthitrem E,1TBDMS,isomer #4CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)OC4CCC32C)C15208.1Semi standard non polar33892256
Janthitrem E,1TBDMS,isomer #5CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15224.5Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #1CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)OC4CCC32C)C15195.6Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #10CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)OC4CCC32C)C15303.9Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #2CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C4=CC(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)OC4CCC32C)C15208.5Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #3CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)OC4CCC32C)C15307.7Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #4CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)OC4CCC32C)C15331.3Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #5CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15147.0Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #6CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)OC4CCC32C)C15181.9Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #7CC1(C)C=C2C3=CC4=C(C=C3C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15200.1Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #8CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)OC4CCC32C)C15234.1Semi standard non polar33892256
Janthitrem E,2TBDMS,isomer #9CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C(N4[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C4=CC(O)C(C(C)(C)O)OC4CCC32C)C15221.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-3000190000-97bd9ba4baababbac7f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (1 TMS) - 70eV, Positivesplash10-03di-3301219000-42b2672f68cb064c45652017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Janthitrem E GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 10V, Positive-QTOFsplash10-00kr-0000091000-88a17f050534434d09e82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 20V, Positive-QTOFsplash10-00my-0000090000-f40e4cbed40968d096cc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 40V, Positive-QTOFsplash10-015i-2100960000-720410ac9cc84acb9cda2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 10V, Negative-QTOFsplash10-0udi-2000079000-79ae8bdff7c70c6272e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 20V, Negative-QTOFsplash10-0f8i-3000192000-a3943e5f237df2c952982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 40V, Negative-QTOFsplash10-0a4i-5100940000-8f961fc229324898c9fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 10V, Negative-QTOFsplash10-0udi-0000009000-87b11b40714eaca876372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 20V, Negative-QTOFsplash10-0w29-0000197000-b7cee0092463e64db9822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 40V, Negative-QTOFsplash10-0kmi-0100091000-3ca4875fc89468926ad42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 10V, Positive-QTOFsplash10-0udi-0000098000-6e6f765e43f3fb69e51a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 20V, Positive-QTOFsplash10-0udr-0002093000-3fa96b188a5bdcc1a51c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Janthitrem E 40V, Positive-QTOFsplash10-00r2-4121490000-3d169273a3c2564c172c2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002402
KNApSAcK IDC00023594
Chemspider ID8524104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10348646
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .