NP-MRD: Showing NP-Card for Taurodispacamide A (NP0070493)

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Record Information

Version

2.0

Created at

2022-04-28 15:53:27 UTC

Updated at

2022-04-28 15:53:27 UTC

NP-MRD ID

NP0070493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taurodispacamide A

Description

2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulfonic acid belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Taurodispacamide A is found in Agelas oroides, Axinella brevistyla and Axinella verrucosa. Based on a literature review very few articles have been published on 2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217532D          

 26 27  0  0  0  0            999 V2000
    0.5863   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -2.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -1.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169    0.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    1.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6872   -0.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -2.3585    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.9129    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.2581   -4.2273    0.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.9542    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.8476    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.7598    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.5215    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.0394    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -0.0118    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.6329    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -0.1901    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.4245    0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    0.4276    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641    1.7712    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376    1.8896    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647    3.5150    0.2010 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    0.6252    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4607    0.1923    0.1012 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545   -0.2299    0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.3686    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.6380    0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.0861   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    0.6197   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283    1.3386   -1.6210 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5912    2.4029   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    0.3224   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    2.0919   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -2.6539    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -4.7506    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -4.6740   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.1982    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.6219    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.7827   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -0.5981   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.6646    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.6838    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    2.5995    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704   -1.2734    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.5206    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.6866   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -0.8418   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -0.0914    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117    1.4309    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.4124   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 25  1  0
 22 23  2  0
 22 24  2  0
 18 26  2  0
 26  2  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 25 42  1  0
M  END


  Mrv1652304282217532D          

 26 27  0  0  0  0            999 V2000
    0.5863   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -2.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -1.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169    0.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    1.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6872   -0.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -2.3585    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.9129    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=N\C(=C/CCNC(=O)C2=CC(Br)=C(Br)N2)C(NCCS(O)(=O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16Br2N6O4S/c14-7-6-9(19-10(7)15)12(22)18-3-1-2-8-11(21-13(16)20-8)17-4-5-26(23,24)25/h2,6,19H,1,3-5H2,(H,18,22)(H,23,24,25)(H3,16,17,20,21)/b8-2-

> <INCHI_KEY>
RPPSGEYLUBPWMM-WAPJZHGLSA-N

> <FORMULA>
C13H16Br2N6O4S

> <MOLECULAR_WEIGHT>
512.18

> <EXACT_MASS>
509.93205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
43.17841105017963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4Z)-2-amino-4-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-4H-imidazol-5-yl]amino}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-1.0672589597598003

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.012999037898929

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7573252081518591

> <JCHEM_PKA_STRONGEST_BASIC>
10.462005872802171

> <JCHEM_POLAR_SURFACE_AREA>
162.02999999999997

> <JCHEM_REFRACTIVITY>
103.41720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5Z)-2-amino-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}imidazol-4-yl]amino}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.094  -5.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.324  -4.564   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.355  -3.419   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.762  -4.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.601  -5.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.095  -3.276   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.095  -1.736   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.429  -4.046   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.763  -3.276   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.096  -4.046   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.430  -3.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.764  -4.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.171  -3.419   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.201  -4.564   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.431  -5.897   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.925  -5.577   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      13.058  -7.304   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      12.491  -1.913   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.955  -1.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.276   0.069   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      15.740   0.545   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      17.205   1.021   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.264   2.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.216  -0.919   0.000  0.00  0.00           O+0
HETATM   25 Br   UNK     0      -1.207  -4.403   0.000  0.00  0.00          Br+0
HETATM   26 Br   UNK     0       0.468  -7.304   0.000  0.00  0.00          Br+0
CONECT    1    2    5   26                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    2                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulfonate	Generator
2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulphonate	Generator
2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulphonic acid	Generator

Chemical Formula

C₁₃H₁₆Br₂N₆O₄S

Average Mass

512.1800 Da

Monoisotopic Mass

509.93205 Da

IUPAC Name

2-{[(4Z)-2-amino-4-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}-4H-imidazol-5-yl]amino}ethane-1-sulfonic acid

Traditional Name

2-{[(5Z)-2-amino-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]propylidene}imidazol-4-yl]amino}ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=N\C(=C/CCNC(=O)C2=CC(Br)=C(Br)N2)C(NCCS(O)(=O)=O)=N1

InChI Identifier

InChI=1S/C13H16Br2N6O4S/c14-7-6-9(19-10(7)15)12(22)18-3-1-2-8-11(21-13(16)20-8)17-4-5-26(23,24)25/h2,6,19H,1,3-5H2,(H,18,22)(H,23,24,25)(H3,16,17,20,21)/b8-2-

InChI Key

RPPSGEYLUBPWMM-WAPJZHGLSA-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
Agelas oroides	LOTUS Database	35616633
Axinella brevistyla	Animalia	KNApSAcK
Axinella verrucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Aryl bromide
Aryl halide
Substituted pyrrole
Imidolactam
Imidazole
Pyrrole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amidine
Carboxylic acid amidine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.35	ALOGPS
logP	-1.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.76	ChemAxon
pKa (Strongest Basic)	10.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.42 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00029077

Chemspider ID

8611851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10436427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taurodispacamide A (NP0070493)

MOL for NP0070493 (Taurodispacamide A)

3D MOL for NP0070493 (Taurodispacamide A)

3D SDF for NP0070493 (Taurodispacamide A)

3D-SDF for NP0070493 (Taurodispacamide A)

PDB for NP0070493 (Taurodispacamide A)

3D PDB for NP0070493 (Taurodispacamide A)

SMILES for NP0070493 (Taurodispacamide A)

INCHI for NP0070493 (Taurodispacamide A)

Structure for NP0070493 (Taurodispacamide A)

3D Structure for NP0070493 (Taurodispacamide A)