NP-MRD: Showing NP-Card for subereamine B (NP0036110)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 19:22:17 UTC

Updated at

2021-06-30 00:07:35 UTC

NP-MRD ID

NP0036110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

subereamine B

Provided By

JEOL Database JEOL Logo

Description

Subereamine B belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. subereamine B is found in Suberea mollis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on subereamine B (PMID: 21542602) (PMID: 33079503) (PMID: 26389513) (PMID: 26389498).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121223D          

 46 46  0  0  0  0            999 V2000
   -3.7838    2.3902    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.9920    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    0.5348    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.5129    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    1.1070    0.3466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.0231   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4657   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -1.0126   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.4622   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.0165   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.7811   -4.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.6764   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.3712   -4.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3695   -3.6103   -3.9282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2970   -3.3370   -2.7394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6024   -3.5670   -1.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1490   -2.6885   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3755   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.7727   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.7489    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.4236   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.7083   -5.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2689   -5.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.4933    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.0015    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.1135    3.7427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.7029    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.9766    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.6031    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0046   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.8948   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.4072   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.4898   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.7428   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -4.0518   -4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -4.3715   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.3305   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -4.0250   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.4294   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.6068   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.0810    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2145   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.2415    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.2417    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.2728   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.9015    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14 13  1  0  0  0  0
 21 22  2  0  0  0  0
 17 16  1  0  0  0  0
 18 19  2  3  0  0  0
 13 21  1  0  0  0  0
 10 11  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 16 15  1  0  0  0  0
 25  3  2  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
 18 17  1  0  0  0  0
  4  6  2  0  0  0  0
 12 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  2  0  0  0  0
 15 14  1  0  0  0  0
  4  5  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  2  0  0  0  0
 25 26  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 17 41  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 13 34  1  6  0  0  0
 23 45  1  0  0  0  0
 12 33  1  0  0  0  0
  9 32  1  0  0  0  0
  8 31  1  0  0  0  0
 19 42  1  0  0  0  0
 24 46  1  0  0  0  0
  6 30  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -3.7838    2.3902    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.9920    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    0.5348    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.5129    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    1.1070    0.3466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.0231   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4657   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -1.0126   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.4622   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.0165   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.7811   -4.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.6764   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.3712   -4.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3695   -3.6103   -3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -3.3370   -2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -3.5670   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.6885   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3755   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.7727   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.7489    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.4236   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.7083   -5.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2689   -5.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.4933    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.0015    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.1135    3.7427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.7029    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.9766    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.6031    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0046   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.8948   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.4072   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.4898   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.7428   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -4.0518   -4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -4.3715   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.3305   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -4.0250   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.4294   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.6068   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.0810    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2145   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.2415    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.2417    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.2728   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.9015    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 13  1  0
 21 22  2  0
 17 16  1  0
 18 19  2  3
 13 21  1  0
 10 11  2  0
 21 23  1  0
 24 25  1  0
 16 15  1  0
 25  3  2  0
 13 12  1  0
  3  4  1  0
 18 17  1  0
  4  6  2  0
 12 10  1  0
  6  7  1  0
  7 24  2  0
 15 14  1  0
  4  5  1  0
 10  9  1  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
  9  8  2  0
 25 26  1  0
 20 43  1  0
 20 44  1  0
 17 41  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
 14 35  1  0
 14 36  1  0
 13 34  1  6
 23 45  1  0
 12 33  1  0
  9 32  1  0
  8 31  1  0
 19 42  1  0
 24 46  1  0
  6 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1652306202121223D          

 46 46  0  0  0  0            999 V2000
   -3.7838    2.3902    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.9920    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    0.5348    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.5129    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    1.1070    0.3466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.0231   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4657   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -1.0126   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.4622   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.0165   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.7811   -4.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.6764   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.3712   -4.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3695   -3.6103   -3.9282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2970   -3.3370   -2.7394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6024   -3.5670   -1.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1490   -2.6885   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3755   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.7727   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.7489    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.4236   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.7083   -5.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2689   -5.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.4933    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.0015    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.1135    3.7427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.7029    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.9766    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.6031    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0046   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.8948   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.4072   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.4898   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.7428   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -4.0518   -4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -4.3715   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.3305   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -4.0250   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.4294   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.6068   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.0810    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2145   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.2415    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.2417    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.2728   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.9015    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14 13  1  0  0  0  0
 21 22  2  0  0  0  0
 17 16  1  0  0  0  0
 18 19  2  3  0  0  0
 13 21  1  0  0  0  0
 10 11  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 16 15  1  0  0  0  0
 25  3  2  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
 18 17  1  0  0  0  0
  4  6  2  0  0  0  0
 12 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  2  0  0  0  0
 15 14  1  0  0  0  0
  4  5  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  2  0  0  0  0
 25 26  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 17 41  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 13 34  1  6  0  0  0
 23 45  1  0  0  0  0
 12 33  1  0  0  0  0
  9 32  1  0  0  0  0
  8 31  1  0  0  0  0
 19 42  1  0  0  0  0
 24 46  1  0  0  0  0
  6 30  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036110

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/b5-4+/t12-/m1/s1

> <INCHI_KEY>
GKHMZHGZTZCUKR-ZYOFXKKJSA-N

> <FORMULA>
C16H20Br2N4O4

> <MOLECULAR_WEIGHT>
492.168

> <EXACT_MASS>
489.985131

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50435177806355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-2-[(2E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamido]pentanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
0.42422522532154305

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.804206975485535

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2602426830954943

> <JCHEM_PKA_STRONGEST_BASIC>
12.16284770766641

> <JCHEM_POLAR_SURFACE_AREA>
137.53

> <JCHEM_REFRACTIVITY>
115.4919

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-carbamimidamido-2-[(2E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -3.7838    2.3902    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.9920    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    0.5348    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.5129    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    1.1070    0.3466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.0231   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4657   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -1.0126   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.4622   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.0165   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.7811   -4.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.6764   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.3712   -4.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3695   -3.6103   -3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -3.3370   -2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -3.5670   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.6885   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3755   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.7727   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.7489    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.4236   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.7083   -5.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2689   -5.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.4933    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.0015    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.1135    3.7427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.7029    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.9766    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.6031    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0046   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.8948   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.4072   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.4898   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.7428   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -4.0518   -4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -4.3715   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.3305   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -4.0250   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.4294   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.6068   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.0810    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2145   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.2415    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.2417    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.2728   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.9015    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 13  1  0
 21 22  2  0
 17 16  1  0
 18 19  2  3
 13 21  1  0
 10 11  2  0
 21 23  1  0
 24 25  1  0
 16 15  1  0
 25  3  2  0
 13 12  1  0
  3  4  1  0
 18 17  1  0
  4  6  2  0
 12 10  1  0
  6  7  1  0
  7 24  2  0
 15 14  1  0
  4  5  1  0
 10  9  1  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
  9  8  2  0
 25 26  1  0
 20 43  1  0
 20 44  1  0
 17 41  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
 14 35  1  0
 14 36  1  0
 13 34  1  6
 23 45  1  0
 12 33  1  0
  9 32  1  0
  8 31  1  0
 19 42  1  0
 24 46  1  0
  6 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.784   2.390   3.171  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.010   0.992   2.978  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.313   0.535   1.888  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.912   0.513   0.622  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -5.695   1.107   0.347  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -3.210   0.023  -0.486  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.907  -0.466  -0.339  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.141  -1.013  -1.464  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.111  -0.462  -2.687  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.316  -1.016  -3.805  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.622  -0.781  -4.971  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.834  -1.676  -3.488  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.646  -2.371  -4.488  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.369  -3.610  -3.928  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.297  -3.337  -2.739  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.602  -3.567  -1.394  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.149  -2.688  -0.382  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.860  -1.375  -0.297  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.047  -0.773  -1.091  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.499  -0.749   0.698  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.595  -1.424  -5.254  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.737  -1.708  -5.591  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.007  -0.269  -5.657  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.331  -0.493   0.937  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.030  -0.002   2.044  0.00  0.00           C+0
HETATM   26 Br   UNK     0      -1.187  -0.114   3.743  0.00  0.00          Br+0
HETATM   27  H   UNK     0      -4.360   2.703   4.047  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.128   2.977   2.313  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.728   2.603   3.367  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.693   0.005  -1.461  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.547  -1.895  -1.236  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.704   0.407  -2.949  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.248  -1.490  -2.564  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.957  -2.743  -5.259  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.970  -4.052  -4.734  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.628  -4.372  -3.653  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.724  -2.330  -2.816  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.151  -4.025  -2.794  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.518  -3.429  -1.454  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.757  -4.607  -1.082  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.865  -3.081   0.211  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.016   0.215  -0.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.390   0.242   0.858  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.124  -1.242   1.317  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.036  -0.273  -5.484  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.329  -0.902   1.067  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   25    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   30                                                  
CONECT    7    8    6   24                                                  
CONECT    8    7    9   31                                                  
CONECT    9   10    8   32                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   13   10   33                                                  
CONECT   13   14   21   12   34                                             
CONECT   14   13   15   35   36                                             
CONECT   15   16   14   37   38                                             
CONECT   16   17   15   39   40                                             
CONECT   17   16   18   41                                                  
CONECT   18   19   17   20                                                  
CONECT   19   18   42                                                       
CONECT   20   18   43   44                                                  
CONECT   21   22   13   23                                                  
CONECT   22   21                                                            
CONECT   23   21   45                                                       
CONECT   24   25    7   46                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -3.7838    2.3902    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.9920    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    0.5348    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.5129    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    1.1070    0.3466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.0231   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4657   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -1.0126   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.4622   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -1.0165   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.7811   -4.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.6764   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.3712   -4.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3695   -3.6103   -3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -3.3370   -2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -3.5670   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.6885   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3755   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.7727   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.7489    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.4236   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.7083   -5.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2689   -5.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.4933    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.0015    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.1135    3.7427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.7029    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.9766    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.6031    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0046   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.8948   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.4072   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.4898   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.7428   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -4.0518   -4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -4.3715   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.3305   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -4.0250   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.4294   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.6068   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.0810    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2145   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.2415    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.2417    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.2728   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.9015    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 13  1  0
 21 22  2  0
 17 16  1  0
 18 19  2  3
 13 21  1  0
 10 11  2  0
 21 23  1  0
 24 25  1  0
 16 15  1  0
 25  3  2  0
 13 12  1  0
  3  4  1  0
 18 17  1  0
  4  6  2  0
 12 10  1  0
  6  7  1  0
  7 24  2  0
 15 14  1  0
  4  5  1  0
 10  9  1  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
  9  8  2  0
 25 26  1  0
 20 43  1  0
 20 44  1  0
 17 41  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
 14 35  1  0
 14 36  1  0
 13 34  1  6
 23 45  1  0
 12 33  1  0
  9 32  1  0
  8 31  1  0
 19 42  1  0
 24 46  1  0
  6 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀Br₂N₄O₄

Average Mass

492.1680 Da

Monoisotopic Mass

489.98513 Da

IUPAC Name

(2R)-5-carbamimidamido-2-[(2E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamido]pentanoic acid

Traditional Name

(2R)-5-carbamimidamido-2-[(2E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/b5-4+/t12-/m1/s1

InChI Key

GKHMZHGZTZCUKR-ZYOFXKKJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Suberea mollis	JEOL database	Shaala, L. A., et al, J. Nat. Prod. 74, 1517 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cinnamic acid amide
Cinnamic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidamide
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organobromide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acyl-amino acid (CHEBI:69835 )

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	1.93	ALOGPS
logP	0.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	12.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.49 m³·mol⁻¹	ChemAxon
Polarizability	41.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

26633798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53360475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shaala LA, Bamane FH, Badr JM, Youssef DT: Brominated arginine-derived alkaloids from the red sea sponge Suberea mollis. J Nat Prod. 2011 Jun 24;74(6):1517-20. doi: 10.1021/np200120d. Epub 2011 May 4. [PubMed:21542602 ]
Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Shaala, L. A., et al. (2011). Shaala, L. A., et al, J. Nat. Prod. 74, 1517 (2011). J. Nat. Prod..

Showing NP-Card for subereamine B (NP0036110)

MOL for NP0036110 (subereamine B)

3D MOL for NP0036110 (subereamine B)

3D SDF for NP0036110 (subereamine B)

3D-SDF for NP0036110 (subereamine B)

PDB for NP0036110 (subereamine B)

3D PDB for NP0036110 (subereamine B)

SMILES for NP0036110 (subereamine B)

INCHI for NP0036110 (subereamine B)

Structure for NP0036110 (subereamine B)

3D Structure for NP0036110 (subereamine B)