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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

HMDB0030530

Secondary Accession Numbers

HMDB30530

Metabolite Identification

Common Name

Janthitrem F

Description

Janthitrem F 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. They cause a neurological disease of cattle known as "staggers syndrome". Generalized seizures may be treated with diazepam followed by methocarbamol or a barbiturate such as pentobarbital sodium. These are terpene compounds formed by four isoprene units. Janthitrem F is an extremely weak basic (essentially neutral) compound (based on its pKa). Janthitrem F is produced by Penicillium janthinellum. Janthitrem F is a potentially toxic compound. This would initially increase neurotransmitter levels, potentiating the GABA-induced chloride current, then lead to decreased levels of neurotransmitter in the synapse. 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. Gastric lavage should be performed and activated charcoal administered to limit further absorption of toxins. Tremorgenic mycotoxins affect central nervous system activity.

Structure

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


  Mrv0541 09061400412D          

 47 54  0  0  0  0            999 V2000
   -0.6954   -9.5547    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
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -5.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -7.3562    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
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    1.4569   -9.1918    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
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 19  1  1  0  0  0  0
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 37 12  1  0  0  0  0
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 46 33  1  0  0  0  0
 47 34  1  0  0  0  0
 47 36  1  0  0  0  0
M  END

HMDB0030530
     RDKit          3D
Janthitrem F
 98105  0  0  0  0  0  0  0  0999 V2000
    5.3139    3.9575    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.7014    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    2.2433    3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    2.0069    1.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.8074    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3279   -0.8251   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.2650   -1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.0113   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.7181   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4400   -1.5794    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 98  1  0
M  END


  Mrv0541 09061400412D          

 47 54  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0030530

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

> <INCHI_KEY>
SHMYDSYGDWIPKT-UHFFFAOYSA-N

> <FORMULA>
C39H51NO7

> <MOLECULAR_WEIGHT>
645.8247

> <EXACT_MASS>
645.366552991

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73807158138368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21-dihydroxy-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>
5.53

> <JCHEM_LOGP>
3.935735322333335

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.953608818608473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435955637136797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
121.24000000000002

> <JCHEM_REFRACTIVITY>
180.21109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,21-dihydroxy-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

$$$$

HMDB0030530
     RDKit          3D
Janthitrem F
 98105  0  0  0  0  0  0  0  0999 V2000
    5.3139    3.9575    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6656    1.7598   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498   -1.2956    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2045   -1.1350    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    0.3433    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -0.5086   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -0.5802   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.0068   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -2.1500   -0.2079 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  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
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 20 40  1  0
 40 41  1  0
  8 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 43  5  1  0
 13  7  1  0
 40 17  1  0
 40 11  1  0
 27 19  1  0
 37 30  1  0
 27 22  1  0
 31 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 21 69  1  0
 23 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 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
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  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       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.564 -16.863   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      -2.614 -17.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.915 -16.124   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       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.475 -13.278   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      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.368 -16.634   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      13.810 -18.109   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.822 -11.615   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.578 -15.495   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
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   20                                                       
CONECT   11   12   28                                                       
CONECT   12   11   37                                                       
CONECT   13   10   39                                                       
CONECT   14   20   24                                                       
CONECT   15   22   23                                                       
CONECT   16   21   27                                                       
CONECT   17   26   29                                                       
CONECT   18   25   34                                                       
CONECT   19    1   41   45                                                  
CONECT   20   10   14   38                                                  
CONECT   21   16   23   25                                                  
CONECT   22   15   24   27                                                  
CONECT   23   15   21   31                                                  
CONECT   24   14   22   32                                                  
CONECT   25   18   21   30                                                  
CONECT   26   17   28   39                                                  
CONECT   27   16   22   40                                                  
CONECT   28   11   26   46                                                  
CONECT   29   17   33   45                                                  
CONECT   30   25   31   36                                                  
CONECT   31   23   30   42                                                  
CONECT   32   24   38   40                                                  
CONECT   33   29   35   46                                                  
CONECT   34    2    3   18   47                                             
CONECT   35    4    5   33   43                                             
CONECT   36    6    7   30   47                                             
CONECT   37    8   12   38   39                                             
CONECT   38    9   20   32   37                                             
CONECT   39   13   26   37   44                                             
CONECT   40   27   32                                                       
CONECT   41   19                                                            
CONECT   42   31                                                            
CONECT   43   35                                                            
CONECT   44   39                                                            
CONECT   45   19   29                                                       
CONECT   46   28   33                                                       
CONECT   47   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

COMPND    HMDB0030530
HETATM    1  C1  UNL     1       5.314   3.958   2.993  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.038   2.701   2.640  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.975   2.243   3.335  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.680   2.007   1.518  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.299   0.807   1.092  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.220  -0.205   1.021  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.521  -0.259  -0.100  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.779   0.639  -1.256  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.518   1.432  -1.474  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.406   0.441  -1.740  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.142  -0.419  -0.525  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.963   0.491   0.633  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.415  -1.239  -0.267  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.724  -2.036  -1.370  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.316  -2.124   0.927  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.150  -3.107   0.755  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.959  -2.297   0.501  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.311  -3.038   0.121  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.149  -1.824  -0.222  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.328  -0.825  -0.704  1.00  0.00           C  
HETATM   21  N1  UNL     1      -1.061   0.265  -1.002  1.00  0.00           N  
HETATM   22  C18 UNL     1      -2.344  -0.011  -0.722  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.509   0.718  -0.829  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.733   0.160  -0.454  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.779  -1.139   0.030  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.630  -1.883   0.145  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.427  -1.301  -0.237  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.198  -1.456   0.344  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.440  -1.579   1.689  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.017  -0.389  -0.336  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.049   0.756  -0.490  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.581   1.955  -0.614  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.045   2.199  -0.606  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.291   3.384   0.303  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.432   2.631  -2.015  1.00  0.00           C  
HETATM   36  O5  UNL     1      -8.800   1.106  -0.272  1.00  0.00           O  
HETATM   37  C31 UNL     1      -8.145   0.147   0.492  1.00  0.00           C  
HETATM   38  C32 UNL     1      -7.721   0.642   1.833  1.00  0.00           C  
HETATM   39  C33 UNL     1      -9.155  -0.982   0.715  1.00  0.00           C  
HETATM   40  C34 UNL     1       1.042  -1.381  -0.701  1.00  0.00           C  
HETATM   41  C35 UNL     1       1.169  -2.266  -1.906  1.00  0.00           C  
HETATM   42  O6  UNL     1       5.924   1.355  -1.173  1.00  0.00           O  
HETATM   43  C36 UNL     1       6.876   0.938  -0.298  1.00  0.00           C  
HETATM   44  C37 UNL     1       7.632  -0.299  -0.677  1.00  0.00           C  
HETATM   45  C38 UNL     1       8.670  -0.611   0.407  1.00  0.00           C  
HETATM   46  C39 UNL     1       8.439  -0.097  -1.955  1.00  0.00           C  
HETATM   47  O7  UNL     1       6.880  -1.430  -0.846  1.00  0.00           O  
HETATM   48  H1  UNL     1       5.970   4.650   3.575  1.00  0.00           H  
HETATM   49  H2  UNL     1       4.462   3.721   3.664  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.907   4.452   2.087  1.00  0.00           H  
HETATM   51  H4  UNL     1       7.110   0.510   1.792  1.00  0.00           H  
HETATM   52  H5  UNL     1       5.050  -0.841   1.860  1.00  0.00           H  
HETATM   53  H6  UNL     1       4.868  -0.046  -2.151  1.00  0.00           H  
HETATM   54  H7  UNL     1       3.296   2.169  -0.711  1.00  0.00           H  
HETATM   55  H8  UNL     1       3.660   1.992  -2.444  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.511   1.043  -1.974  1.00  0.00           H  
HETATM   57  H10 UNL     1       2.690  -0.096  -2.642  1.00  0.00           H  
HETATM   58  H11 UNL     1       2.979   0.927   0.872  1.00  0.00           H  
HETATM   59  H12 UNL     1       1.351   1.399   0.358  1.00  0.00           H  
HETATM   60  H13 UNL     1       1.605   0.061   1.561  1.00  0.00           H  
HETATM   61  H14 UNL     1       4.217  -2.849  -1.086  1.00  0.00           H  
HETATM   62  H15 UNL     1       4.270  -2.629   1.063  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.088  -1.572   1.868  1.00  0.00           H  
HETATM   64  H17 UNL     1       2.384  -3.929   0.090  1.00  0.00           H  
HETATM   65  H18 UNL     1       2.035  -3.565   1.783  1.00  0.00           H  
HETATM   66  H19 UNL     1       0.692  -1.746   1.433  1.00  0.00           H  
HETATM   67  H20 UNL     1      -0.745  -3.559   0.998  1.00  0.00           H  
HETATM   68  H21 UNL     1      -0.233  -3.648  -0.773  1.00  0.00           H  
HETATM   69  H22 UNL     1      -0.775   1.187  -1.381  1.00  0.00           H  
HETATM   70  H23 UNL     1      -3.495   1.742  -1.208  1.00  0.00           H  
HETATM   71  H24 UNL     1      -3.640  -2.896   0.519  1.00  0.00           H  
HETATM   72  H25 UNL     1      -6.445  -2.428  -0.137  1.00  0.00           H  
HETATM   73  H26 UNL     1      -6.491  -2.544   1.960  1.00  0.00           H  
HETATM   74  H27 UNL     1      -7.377  -0.677  -1.325  1.00  0.00           H  
HETATM   75  H28 UNL     1      -5.925   2.783  -0.724  1.00  0.00           H  
HETATM   76  H29 UNL     1      -8.336   4.330  -0.296  1.00  0.00           H  
HETATM   77  H30 UNL     1      -7.432   3.532   1.002  1.00  0.00           H  
HETATM   78  H31 UNL     1      -9.262   3.303   0.832  1.00  0.00           H  
HETATM   79  H32 UNL     1      -9.528   2.446  -2.170  1.00  0.00           H  
HETATM   80  H33 UNL     1      -8.321   3.747  -2.102  1.00  0.00           H  
HETATM   81  H34 UNL     1      -7.862   2.107  -2.792  1.00  0.00           H  
HETATM   82  H35 UNL     1      -7.981  -0.104   2.641  1.00  0.00           H  
HETATM   83  H36 UNL     1      -8.230   1.578   2.143  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.623   0.745   1.855  1.00  0.00           H  
HETATM   85  H38 UNL     1      -8.764  -1.755   1.392  1.00  0.00           H  
HETATM   86  H39 UNL     1      -9.383  -1.471  -0.258  1.00  0.00           H  
HETATM   87  H40 UNL     1     -10.100  -0.618   1.134  1.00  0.00           H  
HETATM   88  H41 UNL     1       1.811  -1.909  -2.706  1.00  0.00           H  
HETATM   89  H42 UNL     1       0.174  -2.463  -2.373  1.00  0.00           H  
HETATM   90  H43 UNL     1       1.562  -3.296  -1.656  1.00  0.00           H  
HETATM   91  H44 UNL     1       7.666   1.760  -0.295  1.00  0.00           H  
HETATM   92  H45 UNL     1       9.450  -1.296   0.017  1.00  0.00           H  
HETATM   93  H46 UNL     1       8.204  -1.135   1.270  1.00  0.00           H  
HETATM   94  H47 UNL     1       9.078   0.343   0.773  1.00  0.00           H  
HETATM   95  H48 UNL     1       9.451  -0.509  -1.889  1.00  0.00           H  
HETATM   96  H49 UNL     1       7.948  -0.580  -2.829  1.00  0.00           H  
HETATM   97  H50 UNL     1       8.522   1.007  -2.137  1.00  0.00           H  
HETATM   98  H51 UNL     1       7.036  -2.150  -0.208  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   43   51
CONECT    6    7    7   52
CONECT    7    8   13
CONECT    8    9   42   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   13   40
CONECT   12   58   59   60
CONECT   13   14   15
CONECT   14   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   40   66
CONECT   18   19   67   68
CONECT   19   20   20   27
CONECT   20   21   40
CONECT   21   22   69
CONECT   22   23   23   27
CONECT   23   24   70
CONECT   24   25   25   31
CONECT   25   26   28
CONECT   26   27   27   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   37   74
CONECT   31   32   32
CONECT   32   33   75
CONECT   33   34   35   36
CONECT   34   76   77   78
CONECT   35   79   80   81
CONECT   36   37
CONECT   37   38   39
CONECT   38   82   83   84
CONECT   39   85   86   87
CONECT   40   41
CONECT   41   88   89   90
CONECT   42   43
CONECT   43   44   91
CONECT   44   45   46   47
CONECT   45   92   93   94
CONECT   46   95   96   97
CONECT   47   98
END

HMDB0030530
     RDKit          3D
Janthitrem F
 98105  0  0  0  0  0  0  0  0999 V2000
    5.3139    3.9575    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.7014    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    2.2433    3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    2.0069    1.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.8074    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.2055    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -0.2591   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    0.6390   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.4318   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    0.4406   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.4191   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    0.4905    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -1.2392   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.0359   -1.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -2.1242    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -3.1071    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -2.2965    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.0379    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -1.8241   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.8251   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.2650   -1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.0113   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.7181   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    0.1604   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -1.1385    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.8832    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -1.3008   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -1.4565    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4400   -1.5794    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174   -0.3893   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    0.7565   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811    1.9551   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453    2.1987   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    3.3841    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4324    2.6306   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    1.1058   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    0.1466    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7212    0.6421    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547   -0.9820    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.3812   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -2.2664   -1.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237    1.3551   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    0.9381   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -0.2987   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699   -0.6110    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393   -0.0966   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.4303   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    4.6502    3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    3.7213    3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    4.4521    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    0.5100    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.8408    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.0461   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    2.1690   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    1.9917   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    1.0426   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.0957   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.9271    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.3989    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    0.0608    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -2.8491   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -2.6287    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.5723    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -3.9289    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -3.5646    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -1.7457    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -3.5592    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -3.6479   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    1.1871   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    1.7419   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -2.8959    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452   -2.4279   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -2.5438    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770   -0.6769   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    2.7827   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3359    4.3301   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    3.5321    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618    3.3028    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5279    2.4464   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    3.7470   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8620    2.1065   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9810   -0.1039    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2296    1.5776    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    0.7447    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7636   -1.7548    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3828   -1.4713   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0997   -0.6181    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.9086   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.4629   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -3.2959   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    1.7598   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498   -1.2956    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2045   -1.1350    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    0.3433    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -0.5086   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -0.5802   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.0068   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -2.1500   -0.2079 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  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
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 20 40  1  0
 40 41  1  0
  8 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 43  5  1  0
 13  7  1  0
 40 17  1  0
 40 11  1  0
 27 19  1  0
 37 30  1  0
 27 22  1  0
 31 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 21 69  1  0
 23 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 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
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-0-Acetyljanthitrem e	HMDB
Janthitrem e monoacetate	HMDB
12,21-Dihydroxy-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	Generator

Chemical Formula

C₃₉H₅₁NO₇

Average Molecular Weight

645.8247

Monoisotopic Molecular Weight

645.366552991

IUPAC Name

12,21-dihydroxy-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

90986-52-0

SMILES

CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

InChI Identifier

InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

InChI Key

SHMYDSYGDWIPKT-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
Secondary alcohol
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

Physiological effect

Health effect

Nervous system disorder

Seizure (HMDB: HMDB0030530)

Central nervous system disorder

Psychiatric disorder

Confusion (HMDB: HMDB0030530)

Paralysis (HMDB: HMDB0030530)

Disposition

Biological location

Cell membrane (HMDB: HMDB0030530)

Cellular substructure

Extracellular (HMDB: HMDB0030530)
Membrane (HMDB: HMDB0030530)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0030530)
Inhalation (HMDB: HMDB0030530)

Enteral

Ingestion (HMDB: HMDB0030530)

Source

Endogenous

Endogenous (HMDB: HMDB0030530)

Exogenous

Food

Food (HMDB: HMDB0030530)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030530)

Role

Biological role

Energy source (HMDB: HMDB0030530)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030530)

Emulsifier (HMDB: HMDB0030530)

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	0.00074 g/L	ALOGPS
logP	5.53	ALOGPS
logP	3.94	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	180.21 m³·mol⁻¹	ChemAxon
Polarizability	75.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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]+	246.475	31661259
DarkChem	[M-H]-	239.432	31661259
DeepCCS	[M-2H]-	286.736	30932474
DeepCCS	[M+Na]+	261.256	30932474
AllCCS	[M+H]+	246.7	32859911
AllCCS	[M+H-H2O]+	245.8	32859911
AllCCS	[M+NH4]+	247.6	32859911
AllCCS	[M+Na]+	247.8	32859911
AllCCS	[M-H]-	243.4	32859911
AllCCS	[M+Na-2H]-	247.6	32859911
AllCCS	[M+HCOO]-	252.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Janthitrem F	CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O	4798.0	Standard polar	33892256
Janthitrem F	CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O	4292.8	Standard non polar	33892256
Janthitrem F	CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O	4909.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Janthitrem F,1TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4896.0	Semi standard non polar	33892256
Janthitrem F,1TMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4938.4	Semi standard non polar	33892256
Janthitrem F,1TMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4994.5	Semi standard non polar	33892256
Janthitrem F,1TMS,isomer #4	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5052.9	Semi standard non polar	33892256
Janthitrem F,2TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4749.8	Semi standard non polar	33892256
Janthitrem F,2TMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4800.9	Semi standard non polar	33892256
Janthitrem F,2TMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4826.8	Semi standard non polar	33892256
Janthitrem F,2TMS,isomer #4	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4846.6	Semi standard non polar	33892256
Janthitrem F,2TMS,isomer #5	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4875.7	Semi standard non polar	33892256
Janthitrem F,2TMS,isomer #6	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4944.3	Semi standard non polar	33892256
Janthitrem F,3TMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4680.3	Semi standard non polar	33892256
Janthitrem F,3TMS,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)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	4699.4	Semi standard non polar	33892256
Janthitrem F,3TMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)C(O[Si](C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4747.8	Semi standard non polar	33892256
Janthitrem F,3TMS,isomer #4	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C)CCC2CC4=C(N([Si](C)(C)C)C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C	4791.9	Semi standard non polar	33892256
Janthitrem F,1TBDMS,isomer #1	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O[Si](C)(C)C(C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5092.9	Semi standard non polar	33892256
Janthitrem F,1TBDMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C(C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5139.6	Semi standard non polar	33892256
Janthitrem F,1TBDMS,isomer #3	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5206.6	Semi standard non polar	33892256
Janthitrem F,1TBDMS,isomer #4	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5183.5	Semi standard non polar	33892256
Janthitrem F,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)C(O[Si](C)(C)C(C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5143.7	Semi standard non polar	33892256
Janthitrem F,2TBDMS,isomer #2	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O[Si](C)(C)C(C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5198.0	Semi standard non polar	33892256
Janthitrem F,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)C(O[Si](C)(C)C(C)(C)C)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5154.4	Semi standard non polar	33892256
Janthitrem F,2TBDMS,isomer #4	CC(=O)OC1C=C2C(CCC3(C)C2(O[Si](C)(C)C(C)(C)C)CCC2CC4=C([NH]C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5245.9	Semi standard non polar	33892256
Janthitrem F,2TBDMS,isomer #5	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)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O	5195.7	Semi standard non polar	33892256
Janthitrem F,2TBDMS,isomer #6	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2CC4=C(N([Si](C)(C)C(C)(C)C)C5=CC6=C(C=C45)C(O)C4C6=CC(C)(C)OC4(C)C)C23C)OC1C(C)(C)O[Si](C)(C)C(C)(C)C	5279.1	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 F GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-6001397000-5e051c0ed275f60036f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Janthitrem F GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	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 F 10V, Positive-QTOF	splash10-01t9-0000039000-6ccbd252201e95f8c229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 20V, Positive-QTOF	splash10-000i-0000094000-1c8bcf53644657bf5cd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 40V, Positive-QTOF	splash10-015i-4000982000-9cdb46e8bf9e318f52d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 10V, Negative-QTOF	splash10-0006-3000039000-aef5640a6d964df7e7f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 20V, Negative-QTOF	splash10-0a7l-5000179000-15e37d5eda64656d53f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 40V, Negative-QTOF	splash10-0a4i-9100240000-b47f70cc02730de61d5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 10V, Negative-QTOF	splash10-0zgl-2000049000-45096214cf32661c05f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 40V, Negative-QTOF	splash10-052f-9100030000-c91f6aab501b617b147d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 10V, Positive-QTOF	splash10-0002-0000029000-860ba3173daf6e70b5c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 20V, Positive-QTOF	splash10-002k-0001049000-edd099508abf7d525413	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Janthitrem F 40V, Positive-QTOF	splash10-000b-7586946000-d18ecff3a6fd6da6c860	2021-09-23	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

FDB002403

KNApSAcK ID

C00023595

Chemspider ID

8184978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10009398

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 F (HMDB0030530)

MOL for HMDB0030530 (Janthitrem F)

3D MOL for HMDB0030530 (Janthitrem F)

3D SDF for HMDB0030530 (Janthitrem F)

3D-SDF for HMDB0030530 (Janthitrem F)

PDB for HMDB0030530 (Janthitrem F)

3D PDB for HMDB0030530 (Janthitrem F)

SMILES for HMDB0030530 (Janthitrem F)

INCHI for HMDB0030530 (Janthitrem F)

Structure for HMDB0030530 (Janthitrem F)

3D Structure for HMDB0030530 (Janthitrem F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra