NP-MRD: Showing NP-Card for Clavulatriene B (NP0013739)

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Record Information

Version

1.0

Created at

2021-01-05 23:00:52 UTC

Updated at

2021-07-15 17:15:20 UTC

NP-MRD ID

NP0013739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clavulatriene B

Provided By

NPAtlas

Description

Clavulatriene B is found in Streptomyces sp. It was first documented in 2015 (PMID: 25605043). Based on a literature review a significant number of articles have been published on Clavulatriene B (PMID: 34607305) (PMID: 34607338) (PMID: 34607315) (PMID: 34607308).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119493D          

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   -2.2005   -1.2507   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.9752    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.5208    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.9161    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -2.5292    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 17 11  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  1  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C1/C([H])=C2[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,14,17H,6-7,9-13H2,1-5H3/b18-16-/t17-,20+/m0/s1

> <INCHI_KEY>
MACUVGBXPCFOPD-FXAWDEMLSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52313978054123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,7Z)-1,4a-dimethyl-7-(6-methylhept-5-en-2-ylidene)-1,2,3,4,4a,5,6,7-octahydronaphthalene

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
6.077432171666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
92.06089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,7Z)-1,4a-dimethyl-7-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6-hexahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    5.2969    1.2890   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -0.1553   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -1.2420   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.4505   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.6424   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.7693    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -0.4236    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.6876    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.4177    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    0.7916    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.6790    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    1.9106    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5921    2.5380   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.5440    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.3804   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.8597   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.6922   -0.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -1.2308   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.5465    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.6957    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.3246   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.7640   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    1.7923    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -2.0292   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -1.6434   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -0.8235   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.4977   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.5377   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.6129   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    0.8029    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.7288    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.4979    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -2.0648    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -2.4213    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.7537    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.6941    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    2.1293   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    3.6222   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.4137   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.4121   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.3550    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.7173   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    0.1933   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.4552    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -1.5005   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -2.2921   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.5789   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -1.2507   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.9752    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.5208    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.9161    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -2.5292    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20  9  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.297   1.289  -0.933  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.857  -0.155  -0.887  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.854  -1.242  -1.071  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.567  -0.451  -0.678  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.614   0.642  -0.500  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.933   0.769   0.814  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.136  -0.424   1.137  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.862  -1.688   1.491  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.189  -0.418   1.175  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.978   0.792   0.897  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.180   0.679   0.298  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.947   1.911   0.032  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.592   2.538  -1.295  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.413   1.544   0.112  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.739   0.380  -0.759  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.979  -0.860  -0.482  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.585  -0.692  -0.020  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.637  -1.231  -1.100  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.334  -1.547   1.210  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.874  -1.696   1.509  0.00  0.00           C+0
HETATM   21  H   UNK     0       6.403   1.325  -1.102  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.839   1.764  -1.802  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.027   1.792   0.014  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.386  -2.029  -1.710  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.126  -1.643  -0.063  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.758  -0.824  -1.597  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.327  -1.498  -0.678  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.794   0.538  -1.292  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.132   1.613  -0.706  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.774   0.803   1.588  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.376   1.729   0.920  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.940  -1.498   1.611  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.502  -2.065   2.485  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.698  -2.421   0.695  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.588   1.754   1.179  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.780   2.694   0.806  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.186   2.129  -2.136  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.823   3.622  -1.249  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.504   2.414  -1.459  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.004   2.412  -0.212  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.632   1.355   1.184  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.627   0.717  -1.824  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.848   0.193  -0.653  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.566  -1.455   0.278  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.022  -1.500  -1.408  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.378  -2.292  -0.891  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.771  -0.579  -1.236  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.200  -1.251  -2.076  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.788  -0.975   2.069  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.854  -2.521   1.141  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.794  -1.916   2.611  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.391  -2.529   0.995  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   24   25   26                                             
CONECT    4    2    5   27                                                  
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   32   33   34                                             
CONECT    9    7   10   20                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14   36                                             
CONECT   13   12   37   38   39                                             
CONECT   14   12   15   40   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   15   17   44   45                                             
CONECT   17   16   18   19   11                                             
CONECT   18   17   46   47   48                                             
CONECT   19   17   20   49   50                                             
CONECT   20   19    9   51   52                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
    5.2969    1.2890   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -0.1553   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -1.2420   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.4505   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.6424   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.7693    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -0.4236    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.6876    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.4177    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    0.7916    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.6790    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    1.9106    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5921    2.5380   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.5440    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.3804   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.8597   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.6922   -0.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -1.2308   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.5465    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.6957    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.3246   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.7640   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    1.7923    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -2.0292   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -1.6434   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -0.8235   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.4977   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.5377   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.6129   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    0.8029    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.7288    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.4979    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -2.0648    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -2.4213    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.7537    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.6941    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    2.1293   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    3.6222   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.4137   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.4121   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.3550    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.7173   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    0.1933   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.4552    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -1.5005   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -2.2921   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.5789   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -1.2507   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.9752    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.5208    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.9161    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -2.5292    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20  9  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂

Average Mass

272.4760 Da

Monoisotopic Mass

272.25040 Da

IUPAC Name

(1S,4aR,7Z)-1,4a-dimethyl-7-(6-methylhept-5-en-2-ylidene)-1,2,3,4,4a,5,6,7-octahydronaphthalene

Traditional Name

(1S,4aR,7Z)-1,4a-dimethyl-7-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6-hexahydronaphthalene

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@]2(C)CCC(C=C12)=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,14,17H,6-7,9-13H2,1-5H3/t17-,20+/m0/s1

InChI Key

MACUVGBXPCFOPD-FXAWDEMLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	25605043

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	7.16	ALOGPS
logP	6.08	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.06 m³·mol⁻¹	ChemAxon
Polarizability	35.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016892

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada Y, Arima S, Nagamitsu T, Johmoto K, Uekusa H, Eguchi T, Shin-ya K, Cane DE, Ikeda H: Novel terpenes generated by heterologous expression of bacterial terpene synthase genes in an engineered Streptomyces host. J Antibiot (Tokyo). 2015 Jun;68(6):385-94. doi: 10.1038/ja.2014.171. Epub 2015 Jan 21. [PubMed:25605043 ]
Amirhashchi F, Azaran A, Seyedian SS, Jalilian S, Keikhaei B: Occult Hepatitis B Virus Infection among beta-Thalassemia Major Patients in Ahvaz City, Iran. Am J Trop Med Hyg. 2021 Oct 4. pii: tpmd210785. doi: 10.4269/ajtmh.21-0785. [PubMed:34607305 ]
Ansari SA, Manjunatha C, Parveen N, Shivaraj BW, Hari Krishna R: Mechanistic insights into defect chemistry and tailored photoluminescence and photocatalytic properties of aliovalent cation substituted Zn0.94M0.06-xLixO (M: Fe(3+), Al(3+), Cr(3+)) nanoparticles. Dalton Trans. 2021 Oct 4. doi: 10.1039/d1dt01706c. [PubMed:34607338 ]
Li H, Gong Y, Guo Z, Dong Z, Liao J, Tao Q, Dong J, Chen D: Unusual suppression of tungsten 5d electron depletion in superhard tungsten tetraboride solid solution with chromium under compression. J Phys Condens Matter. 2021 Oct 4. doi: 10.1088/1361-648X/ac2caa. [PubMed:34607315 ]
El-Gendy AA, Hassan SHMET, Gertz B, Bernard B, Ahmed MM, Elzohry HA, El Tawab GA, El-Sayed ME, Kamel SY, Zakaria H, Mahros AM, Ahmed MH, Tahoon MA, Sakr MA, Gadallah AA, Ahmed FE, Elgazzar MF: Serotyping and Antibiotic Susceptibility of Invasive Streptococcus agalactiae in Egyptian Patients with or without Diabetes Mellitus. Am J Trop Med Hyg. 2021 Oct 4. pii: tpmd210300. doi: 10.4269/ajtmh.21-0300. [PubMed:34607308 ]

Showing NP-Card for Clavulatriene B (NP0013739)

MOL for NP0013739 (Clavulatriene B)

3D MOL for NP0013739 (Clavulatriene B)

3D SDF for NP0013739 (Clavulatriene B)

3D-SDF for NP0013739 (Clavulatriene B)

PDB for NP0013739 (Clavulatriene B)

3D PDB for NP0013739 (Clavulatriene B)

SMILES for NP0013739 (Clavulatriene B)

INCHI for NP0013739 (Clavulatriene B)

Structure for NP0013739 (Clavulatriene B)

3D Structure for NP0013739 (Clavulatriene B)