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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:27 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030531

Secondary Accession Numbers

HMDB30531

Metabolite Identification

Common Name

Janthitrem G

Description

Janthitrem G, also known as antibiotic NLF-ii or permycin a, 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. Based on a literature review a small amount of articles have been published on Janthitrem G.

Structure

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

  Mrv0541 09061400422D          

 46 53  0  0  0  0            999 V2000
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    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0030531
     RDKit          3D
Janthitrem G
 97104  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 09061400422D          

 46 53  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0030531

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3

> <INCHI_KEY>
PGYSJEQVCATFBQ-UHFFFAOYSA-N

> <FORMULA>
C39H51NO6

> <MOLECULAR_WEIGHT>
629.8253

> <EXACT_MASS>
629.371638369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82651436296125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-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-hexaen-9-yl acetate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.1249896623333315

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348608728093065

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611570040393485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
101.01000000000002

> <JCHEM_REFRACTIVITY>
178.79439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-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-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030531
     RDKit          3D
Janthitrem G
 97104  0  0  0  0  0  0  0  0999 V2000
   -6.4107    5.1308   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    3.7299   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9465    3.3681   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700    2.7840   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    1.4286    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 42  5  1  0
 13  7  1  0
 39 17  1  0
 39 11  1  0
 27 19  1  0
 36 29  1  0
 27 22  1  0
 30 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 21 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
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      -1.298 -17.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.229 -11.136   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      -1.706 -11.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.308 -13.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.694 -16.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.322 -15.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.457 -14.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.081 -14.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.035 -17.959   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.826 -12.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.142 -13.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.720 -17.158   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      13.368 -16.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.635 -13.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.089 -15.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.085 -12.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.614 -17.035   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       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.284 -14.523   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      -1.227 -14.756   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      -1.191 -13.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.619 -12.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.507 -12.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.837 -15.284   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.106 -14.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.422 -15.680   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.755 -15.618   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.831 -14.014   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -3.965 -17.774   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.822 -11.615   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.578 -15.495   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   13   22                                                       
CONECT   11   12   30                                                       
CONECT   12   11   37                                                       
CONECT   13   10   39                                                       
CONECT   14   21   24                                                       
CONECT   15   21   27                                                       
CONECT   16   22   25                                                       
CONECT   17   23   29                                                       
CONECT   18   28   31                                                       
CONECT   19   26   34                                                       
CONECT   20    1   41   44                                                  
CONECT   21   14   15   23                                                  
CONECT   22   10   16   38                                                  
CONECT   23   17   21   26                                                  
CONECT   24   14   25   29                                                  
CONECT   25   16   24   32                                                  
CONECT   26   19   23   27                                                  
CONECT   27   15   26   36                                                  
CONECT   28   18   30   39                                                  
CONECT   29   17   24   40                                                  
CONECT   30   11   28   45                                                  
CONECT   31   18   33   44                                                  
CONECT   32   25   38   40                                                  
CONECT   33   31   35   45                                                  
CONECT   34    2    3   19   46                                             
CONECT   35    4    5   33   42                                             
CONECT   36    6    7   27   46                                             
CONECT   37    8   12   38   39                                             
CONECT   38    9   22   32   37                                             
CONECT   39   13   28   37   43                                             
CONECT   40   29   32                                                       
CONECT   41   20                                                            
CONECT   42   35                                                            
CONECT   43   39                                                            
CONECT   44   20   31                                                       
CONECT   45   30   33                                                       
CONECT   46   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

COMPND    HMDB0030531
HETATM    1  C1  UNL     1      -6.411   5.131  -1.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.753   3.730  -0.723  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.947   3.368  -0.893  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.870   2.784  -0.277  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.201   1.429   0.008  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.359   0.469  -0.729  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.324  -0.111  -0.167  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.963   0.176   1.229  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.532   0.743   1.174  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.691  -0.426   0.650  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.033  -0.597  -0.817  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.863   0.737  -1.448  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.437  -1.102  -0.886  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.836  -1.021  -2.238  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.654  -2.462  -0.378  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.497  -3.371  -0.212  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.209  -2.976  -0.805  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.021  -3.044   0.149  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.887  -1.992  -0.365  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.251  -1.195  -1.284  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.104  -0.256  -1.729  1.00  0.00           N  
HETATM   22  C18 UNL     1       2.315  -0.398  -1.127  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.503   0.314  -1.246  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.593  -0.065  -0.492  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.484  -1.147   0.368  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.295  -1.832   0.465  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.174  -1.477  -0.282  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.805  -1.306   1.035  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.525   0.001   0.832  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.944   0.488  -0.416  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.685   1.277  -1.174  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.071   1.648  -0.774  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.125   2.920   0.016  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.827   1.905  -2.086  1.00  0.00           C  
HETATM   35  O4  UNL     1       8.672   0.575  -0.180  1.00  0.00           O  
HETATM   36  C31 UNL     1       7.999  -0.086   0.800  1.00  0.00           C  
HETATM   37  C32 UNL     1       8.471  -1.552   0.705  1.00  0.00           C  
HETATM   38  C33 UNL     1       8.485   0.334   2.204  1.00  0.00           C  
HETATM   39  C34 UNL     1      -1.169  -1.640  -1.477  1.00  0.00           C  
HETATM   40  C35 UNL     1      -1.502  -1.821  -2.911  1.00  0.00           C  
HETATM   41  O5  UNL     1      -4.776   1.004   1.926  1.00  0.00           O  
HETATM   42  C36 UNL     1      -6.063   1.166   1.517  1.00  0.00           C  
HETATM   43  C37 UNL     1      -7.058   0.180   2.014  1.00  0.00           C  
HETATM   44  C38 UNL     1      -7.188   0.295   3.507  1.00  0.00           C  
HETATM   45  C39 UNL     1      -6.830  -1.239   1.643  1.00  0.00           C  
HETATM   46  O6  UNL     1      -8.312   0.547   1.467  1.00  0.00           O  
HETATM   47  H1  UNL     1      -5.949   5.251  -2.020  1.00  0.00           H  
HETATM   48  H2  UNL     1      -7.307   5.764  -0.887  1.00  0.00           H  
HETATM   49  H3  UNL     1      -5.702   5.461  -0.207  1.00  0.00           H  
HETATM   50  H4  UNL     1      -7.286   1.336  -0.210  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.600   0.238  -1.753  1.00  0.00           H  
HETATM   52  H6  UNL     1      -3.835  -0.761   1.838  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.498   1.629   0.554  1.00  0.00           H  
HETATM   54  H8  UNL     1      -2.258   1.001   2.220  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.627  -0.225   0.766  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.048  -1.288   1.270  1.00  0.00           H  
HETATM   57  H11 UNL     1      -1.089   1.340  -0.884  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.545   0.770  -2.484  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.863   1.261  -1.415  1.00  0.00           H  
HETATM   60  H14 UNL     1      -3.782  -0.122  -2.598  1.00  0.00           H  
HETATM   61  H15 UNL     1      -4.154  -2.375   0.636  1.00  0.00           H  
HETATM   62  H16 UNL     1      -4.478  -2.928  -1.002  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.823  -4.385  -0.610  1.00  0.00           H  
HETATM   64  H18 UNL     1      -2.301  -3.630   0.875  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.927  -3.738  -1.597  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.470  -4.057   0.124  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.245  -2.843   1.183  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.892   0.489  -2.436  1.00  0.00           H  
HETATM   69  H23 UNL     1       3.582   1.157  -1.920  1.00  0.00           H  
HETATM   70  H24 UNL     1       3.177  -2.684   1.128  1.00  0.00           H  
HETATM   71  H25 UNL     1       6.364  -2.173   0.661  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.607  -1.478   2.114  1.00  0.00           H  
HETATM   73  H27 UNL     1       6.160   0.669   1.668  1.00  0.00           H  
HETATM   74  H28 UNL     1       6.276   1.653  -2.090  1.00  0.00           H  
HETATM   75  H29 UNL     1       7.355   3.016   0.783  1.00  0.00           H  
HETATM   76  H30 UNL     1       7.993   3.796  -0.684  1.00  0.00           H  
HETATM   77  H31 UNL     1       9.161   3.021   0.408  1.00  0.00           H  
HETATM   78  H32 UNL     1       8.263   2.603  -2.738  1.00  0.00           H  
HETATM   79  H33 UNL     1       9.820   2.346  -1.904  1.00  0.00           H  
HETATM   80  H34 UNL     1       8.911   0.927  -2.643  1.00  0.00           H  
HETATM   81  H35 UNL     1       8.179  -2.096   1.609  1.00  0.00           H  
HETATM   82  H36 UNL     1       9.598  -1.478   0.709  1.00  0.00           H  
HETATM   83  H37 UNL     1       8.194  -2.008  -0.244  1.00  0.00           H  
HETATM   84  H38 UNL     1       7.817  -0.196   2.915  1.00  0.00           H  
HETATM   85  H39 UNL     1       8.331   1.415   2.369  1.00  0.00           H  
HETATM   86  H40 UNL     1       9.505  -0.010   2.388  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.731  -0.960  -3.512  1.00  0.00           H  
HETATM   88  H42 UNL     1      -0.608  -2.316  -3.397  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.309  -2.606  -3.015  1.00  0.00           H  
HETATM   90  H44 UNL     1      -6.389   2.161   1.961  1.00  0.00           H  
HETATM   91  H45 UNL     1      -8.203   0.028   3.878  1.00  0.00           H  
HETATM   92  H46 UNL     1      -6.482  -0.411   4.001  1.00  0.00           H  
HETATM   93  H47 UNL     1      -6.909   1.318   3.839  1.00  0.00           H  
HETATM   94  H48 UNL     1      -6.799  -1.430   0.553  1.00  0.00           H  
HETATM   95  H49 UNL     1      -5.995  -1.736   2.185  1.00  0.00           H  
HETATM   96  H50 UNL     1      -7.746  -1.808   1.991  1.00  0.00           H  
HETATM   97  H51 UNL     1      -8.886   0.986   2.131  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   42   50
CONECT    6    7    7   51
CONECT    7    8   13
CONECT    8    9   41   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   13   39
CONECT   12   57   58   59
CONECT   13   14   15
CONECT   14   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   39   65
CONECT   18   19   66   67
CONECT   19   20   20   27
CONECT   20   21   39
CONECT   21   22   68
CONECT   22   23   23   27
CONECT   23   24   69
CONECT   24   25   25   30
CONECT   25   26   28
CONECT   26   27   27   70
CONECT   28   29   71   72
CONECT   29   30   36   73
CONECT   30   31   31
CONECT   31   32   74
CONECT   32   33   34   35
CONECT   33   75   76   77
CONECT   34   78   79   80
CONECT   35   36
CONECT   36   37   38
CONECT   37   81   82   83
CONECT   38   84   85   86
CONECT   39   40
CONECT   40   87   88   89
CONECT   41   42
CONECT   42   43   90
CONECT   43   44   45   46
CONECT   44   91   92   93
CONECT   45   94   95   96
CONECT   46   97
END

HMDB0030531
     RDKit          3D
Janthitrem G
 97104  0  0  0  0  0  0  0  0999 V2000
   -6.4107    5.1308   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    3.7299   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9465    3.3681   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700    2.7840   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    1.4286    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    0.4690   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.1114   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.1761    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    0.7429    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4261    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.5974   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.7366   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -1.1018   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -1.0208   -2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -2.4621   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -3.3705   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.9756   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -3.0437    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.9924   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -1.1953   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -0.2561   -1.7290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -0.3976   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.3143   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -0.0654   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.1467    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.8322    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.4769   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053   -1.3062    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    0.0010    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    0.4880   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    1.2769   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    1.6484   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1247    2.9202    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    1.9053   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    0.5748   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -0.0856    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712   -1.5521    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    0.3337    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -1.6403   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -1.8212   -2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.0042    1.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632    1.1659    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581    0.1796    2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.2946    3.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -1.2387    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3115    0.5471    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489    5.2507   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    5.7636   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    5.4609   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863    1.3364   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    0.2380   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.7611    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6291    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.0013    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.2247    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.2877    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.3400   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.7696   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.2607   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -0.1219   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -2.3748    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.9280   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -4.3846   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -3.6300    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -3.7382   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -4.0565    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -2.8431    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.4893   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    1.1574   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.6837    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -2.1731    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -1.4778    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    0.6695    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    1.6529   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    3.0160    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    3.7963   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610    3.0206    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633    2.6029   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8196    2.3456   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.9270   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787   -2.0956    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5978   -1.4780    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942   -2.0078   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170   -0.1961    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.4148    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054   -0.0099    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -0.9603   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.3162   -3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -2.6063   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    2.1613    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2027    0.0285    3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817   -0.4108    4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    1.3179    3.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988   -1.4297    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -1.7360    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457   -1.8082    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859    0.9860    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-L-Serinepolypeptin a	HMDB
9-L-Serinepolypeptin a, 9ci	HMDB
Antibiotic NLF-II	HMDB
NLF-II	HMDB
Permycin a	HMDB
Polypeptin a, 9-L-serine	HMDB
12-Hydroxy-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-hexaen-9-yl acetic acid	HMDB

Chemical Formula

C₃₉H₅₁NO₆

Average Molecular Weight

629.8253

Monoisotopic Molecular Weight

629.371638369

IUPAC Name

12-hydroxy-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-hexaen-9-yl acetate

Traditional Name

CAS Registry Number

90986-51-9

SMILES

CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

InChI Identifier

InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3

InChI Key

PGYSJEQVCATFBQ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indane
Indole
Indole or derivatives
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0030531)
Inhalation (HMDB: HMDB0030531)

Enteral

Ingestion (HMDB: HMDB0030531)

Source

Endogenous

Endogenous (HMDB: HMDB0030531)

Exogenous

Food

Food (HMDB: HMDB0030531)

Exogenous (HMDB: HMDB0030531)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030531)

Role

Biological role

Energy source (HMDB: HMDB0030531)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030531)

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	0.00025 g/L	ALOGPS
logP	6.16	ALOGPS
logP	5.12	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	178.79 m³·mol⁻¹	ChemAxon
Polarizability	74.83 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]+	243.067	31661259
DarkChem	[M-H]-	237.128	31661259
DeepCCS	[M-2H]-	284.419	30932474
DeepCCS	[M+Na]+	259.007	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	244.8	32859911
AllCCS	[M+NH4]+	246.7	32859911
AllCCS	[M+Na]+	247.0	32859911
AllCCS	[M-H]-	242.7	32859911
AllCCS	[M+Na-2H]-	246.7	32859911
AllCCS	[M+HCOO]-	251.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Janthitrem G	CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O	5243.6	Standard polar	33892256
Janthitrem G	CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O	4407.3	Standard non polar	33892256
Janthitrem G	CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O	4854.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Janthitrem G,1TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4801.3	Semi standard non polar	33892256
Janthitrem G,1TMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4843.0	Semi standard non polar	33892256
Janthitrem G,1TMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4870.0	Semi standard non polar	33892256
Janthitrem G,2TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4727.1	Semi standard non polar	33892256
Janthitrem G,2TMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4737.5	Semi standard non polar	33892256
Janthitrem G,2TMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4773.5	Semi standard non polar	33892256
Janthitrem G,3TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4671.2	Semi standard non polar	33892256
Janthitrem G,3TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4773.0	Standard non polar	33892256
Janthitrem G,1TBDMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C(C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4996.1	Semi standard non polar	33892256
Janthitrem G,1TBDMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5050.2	Semi standard non polar	33892256
Janthitrem G,1TBDMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4997.2	Semi standard non polar	33892256
Janthitrem G,2TBDMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C(C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5121.8	Semi standard non polar	33892256
Janthitrem G,2TBDMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C(C)(C)C)CCC2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5058.9	Semi standard non polar	33892256
Janthitrem G,2TBDMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC6=C(C=C45)CC4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5112.9	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 G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c0u-6001396000-bcf00a7be951a3b83b97	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem G GC-MS ("Janthitrem G,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 G 10V, Positive-QTOF	splash10-03e9-1000198000-9cc3c3fc759d71bd01f5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 20V, Positive-QTOF	splash10-00di-0000090000-5e79491898c50ee1f8c4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 40V, Positive-QTOF	splash10-00xr-4002950000-df54d69583fda30f6b0d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 10V, Negative-QTOF	splash10-004i-4000069000-768eacf04f771ce6d228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 20V, Negative-QTOF	splash10-07y0-5000194000-dc72c776c640d64a3ae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 40V, Negative-QTOF	splash10-0a4i-9100430000-2e7232a75660a0526512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 10V, Negative-QTOF	splash10-05p9-2000093000-a7179a1ecad58edbd2b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 40V, Negative-QTOF	splash10-0a6u-9100030000-e223a97f62dc5c33ddb7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 10V, Positive-QTOF	splash10-001i-0000049000-8fb9d34d8d88788e364d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 20V, Positive-QTOF	splash10-001i-0002197000-dd28a8307b7420127a90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem G 40V, Positive-QTOF	splash10-0api-9045581000-ea143d166d2d9fdbc23e	2021-09-24	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

FDB002404

KNApSAcK ID

C00018214

Chemspider ID

8569675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10394234

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 G (HMDB0030531)

MOL for HMDB0030531 (Janthitrem G)

3D MOL for HMDB0030531 (Janthitrem G)

3D SDF for HMDB0030531 (Janthitrem G)

3D-SDF for HMDB0030531 (Janthitrem G)

PDB for HMDB0030531 (Janthitrem G)

3D PDB for HMDB0030531 (Janthitrem G)

SMILES for HMDB0030531 (Janthitrem G)

INCHI for HMDB0030531 (Janthitrem G)

Structure for HMDB0030531 (Janthitrem G)

3D Structure for HMDB0030531 (Janthitrem G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra