NP-MRD: Showing NP-Card for testufuran A (NP0042550)

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Record Information

Version

1.0

Created at

2021-06-21 00:10:55 UTC

Updated at

2021-06-30 00:17:41 UTC

NP-MRD ID

NP0042550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

testufuran A

Provided By

JEOL Database JEOL Logo

Description

Testufuran A belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. testufuran A is found in Xestospongia testudinaria. It was first documented in 2013 (Akiyama, T., et al.). Based on a literature review a significant number of articles have been published on Testufuran A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102103D          

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M  END

     RDKit          3D

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  Mrv1652306212102103D          

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 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C#C\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])Br)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25BrO3/c19-14-10-8-6-4-2-1-3-5-7-9-11-16-12-13-17(22-16)15-18(20)21/h5,7,10,14,16-17H,1-4,6,8,12-13,15H2,(H,20,21)/b7-5+,14-10+/t16-,17+/m1/s1

> <INCHI_KEY>
INEFUQORCBSYLQ-JFMIXGBKSA-N

> <FORMULA>
C18H25BrO3

> <MOLECULAR_WEIGHT>
369.299

> <EXACT_MASS>
368.098708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.937042205788444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-yn-1-yl]oxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.246504043666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.034236065562739

> <JCHEM_PKA_STRONGEST_BASIC>
-4.255733461518519

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
93.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-yn-1-yl]oxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.9029   -4.1387   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -4.4063   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -5.6862   -1.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -3.4526   -2.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -2.0053   -2.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5495   -1.5093   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -0.0136   -2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.1283   -3.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2974    1.1705   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.9766   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    2.8565   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.7153   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    3.5302    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.7404    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.5371    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.7163    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4829    3.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.5020    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -2.1103    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -2.0131    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.7715    1.5428 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.1444   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -6.2018   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -3.6370   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -3.6566   -3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.8372   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -1.8273   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -1.8408   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.3724   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.5210   -3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    0.3195   -4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    3.6055    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.9483   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    3.8786    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    4.4282    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.4162    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    2.4019    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.8979    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    1.8861    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.3708    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    1.3624    4.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.9944    4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.1134    3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.3140    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -1.0430    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -2.6658    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -1.4746    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  8  9  1  0
 15 16  1  0
 16 17  1  0
  9 10  3  0
 17 18  1  0
  7  8  1  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
  8 22  1  0
 20 21  1  0
 11 12  2  0
  5  4  1  0
 22  5  1  0
  4  2  1  0
 12 13  1  0
  2  3  1  0
  5  6  1  0
  2  1  2  0
 13 14  1  0
  5 26  1  1
  6  7  1  0
  8 31  1  6
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
  4 24  1  0
  4 25  1  0
  3 23  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.903  -4.139  -1.187  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.881  -4.406  -1.795  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.479  -5.686  -1.926  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.951  -3.453  -2.483  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.326  -2.005  -2.209  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.550  -1.509  -2.959  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.345  -0.014  -2.901  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.833   0.128  -3.021  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.297   1.171  -2.142  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.837   1.977  -1.380  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.266   2.857  -0.423  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.013   2.715  -0.050  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.679   3.530   1.021  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.863   2.740   2.323  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.802   1.537   2.180  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.856   0.716   3.470  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.809  -0.483   3.391  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.507  -1.502   2.285  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.138  -2.110   2.388  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.208  -2.013   1.430  0.00  0.00           C+0
HETATM   21 Br   UNK     0      -1.481  -2.772   1.543  0.00  0.00          Br+0
HETATM   22  O   UNK     0      -2.260  -1.144  -2.654  0.00  0.00           O+0
HETATM   23  H   UNK     0      -4.151  -6.202  -1.432  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.935  -3.637  -2.116  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.955  -3.657  -3.560  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.449  -1.837  -1.131  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.494  -1.827  -2.510  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.531  -1.841  -4.004  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.714   0.372  -1.942  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.879   0.521  -3.693  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.545   0.320  -4.061  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.906   3.606   0.032  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.622   1.948  -0.526  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.651   3.879   0.651  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.087   4.428   1.236  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.263   3.416   3.089  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.118   2.402   2.682  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.458   0.898   1.362  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.808   1.886   1.918  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.848   0.371   3.730  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.184   1.362   4.294  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.798  -0.994   4.362  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.833  -0.113   3.251  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.242  -2.314   2.354  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.660  -1.043   1.302  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.919  -2.666   3.297  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.371  -1.475   0.503  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    3    1                                                  
CONECT    3    2   23                                                       
CONECT    4    5    2   24   25                                             
CONECT    5    4   22    6   26                                             
CONECT    6    5    7   27   28                                             
CONECT    7    8    6   29   30                                             
CONECT    8    9    7   22   31                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   34   35                                             
CONECT   14   15   13   36   37                                             
CONECT   15   14   16   38   39                                             
CONECT   16   15   17   40   41                                             
CONECT   17   16   18   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20                                                            
CONECT   22    8    5                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

RDKit          3D

47 47  0  0  0  0  0  0  0  0999 V2000
   -4.9029   -4.1387   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -4.4063   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -5.6862   -1.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -3.4526   -2.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -2.0053   -2.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5495   -1.5093   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -0.0136   -2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.1283   -3.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2974    1.1705   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.9766   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    2.8565   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.7153   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    3.5302    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.7404    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.5371    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.7163    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4829    3.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.5020    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -2.1103    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -2.0131    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.7715    1.5428 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.1444   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -6.2018   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -3.6370   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -3.6566   -3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.8372   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -1.8273   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -1.8408   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.3724   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.5210   -3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    0.3195   -4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    3.6055    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.9483   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    3.8786    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    4.4282    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.4162    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    2.4019    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.8979    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    1.8861    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.3708    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    1.3624    4.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.9944    4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.1134    3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.3140    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -1.0430    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -2.6658    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -1.4746    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  8  9  1  0
 15 16  1  0
 16 17  1  0
  9 10  3  0
 17 18  1  0
  7  8  1  0
 18 19  1  0
 10 11  1  0
 19 20  2  0
  8 22  1  0
 20 21  1  0
 11 12  2  0
  5  4  1  0
 22  5  1  0
  4  2  1  0
 12 13  1  0
  2  3  1  0
  5  6  1  0
  2  1  2  0
 13 14  1  0
  5 26  1  1
  6  7  1  0
  8 31  1  6
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
  4 24  1  0
  4 25  1  0
  3 23  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅BrO₃

Average Mass

369.2990 Da

Monoisotopic Mass

368.09871 Da

IUPAC Name

2-[(2S,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-yn-1-yl]oxolan-2-yl]acetic acid

Traditional Name

[(2S,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-yn-1-yl]oxolan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C#C\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])Br)C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C18H25BrO3/c19-14-10-8-6-4-2-1-3-5-7-9-11-16-12-13-17(22-16)15-18(20)21/h5,7,10,14,16-17H,1-4,6,8,12-13,15H2,(H,20,21)/b7-5+,14-10+/t16-,17+/m1/s1

InChI Key

INEFUQORCBSYLQ-JFMIXGBKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xestospongia testudinaria	JEOL database	Akiyama, T., et al, Tetrahedron 69, 6560 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxolanes

Sub Class

Not Available

Direct Parent

Oxolanes

Alternative Parents

Substituents

Oxolane
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Vinyl bromide
Vinyl halide
Haloalkene
Oxacycle
Bromoalkene
Organic oxygen compound
Carbonyl group
Organohalogen compound
Organobromide
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	5.21	ALOGPS
logP	5.25	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	93.95 m³·mol⁻¹	ChemAxon
Polarizability	36.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29355809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72163908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akiyama, T., et al. (2013). Akiyama, T., et al, Tetrahedron 69, 6560 (2013). Tetrahedron.

Showing NP-Card for testufuran A (NP0042550)

MOL for NP0042550 (testufuran A)

3D MOL for NP0042550 (testufuran A)

3D SDF for NP0042550 (testufuran A)

3D-SDF for NP0042550 (testufuran A)

PDB for NP0042550 (testufuran A)

3D PDB for NP0042550 (testufuran A)

SMILES for NP0042550 (testufuran A)

INCHI for NP0042550 (testufuran A)

Structure for NP0042550 (testufuran A)

3D Structure for NP0042550 (testufuran A)