NP-MRD: Showing NP-Card for N-sulfocarbamoylgonyautoxin-3 (NP0018932)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:30:41 UTC

Updated at

2021-07-15 17:29:33 UTC

NP-MRD ID

NP0018932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-sulfocarbamoylgonyautoxin-3

Provided By

NPAtlas

Description

N-sulfocarbamoylgonyautoxin-3 is found in Scytonema. Based on a literature review very few articles have been published on N-sulfo{[(4R,9R,10aS,10bS)-5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104393D          

 48 50  0  0  0  0            999 V2000
   -1.8547   -3.6552   -0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -2.5012   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.4500   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -3.2896   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4795   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9612   -1.0263   -1.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8692   -0.1580   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -0.3415   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.3677   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.3623   -0.3661 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.5953    1.2143    0.2215 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.4309    1.4937    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    0.5200    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.7618   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.2974    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8147   -0.2502    1.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.1088    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.2463    3.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.3634    1.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1601    0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069   -1.3355    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.8580    0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2095    0.5296   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7462    1.4131    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.2068    0.0540 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.9246    1.4124   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5484    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.6866   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.7832   -0.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    2.0959   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.3088   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -3.7346    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -3.4095   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.0224    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.8031   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2914   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.7476   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    2.9376   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6680   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4321    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9947    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.8500    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.7906    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.5010   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.4381   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.9991    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.4534   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.4939   -2.0232 H   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
  3  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  6  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 21  2  1  0  0  0  0
 20 15  1  0  0  0  0
 29 20  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  1  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  6  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  6  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.8547   -3.6552   -0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -2.5012   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.4500   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -3.2896   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4795   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9612   -1.0263   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.1580   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -0.3415   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.3677   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.3623   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.2143    0.2215 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.4309    1.4937    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    0.5200    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.7618   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.2974    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8147   -0.2502    1.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.1088    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.2463    3.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.3634    1.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1601    0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069   -1.3355    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.8580    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.5296   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7462    1.4131    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.2068    0.0540 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.9246    1.4124   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5484    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.6866   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.7832   -0.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    2.0959   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.3088   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -3.7346    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -3.4095   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.0224    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.8031   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2914   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.7476   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    2.9376   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6680   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4321    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9947    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.8500    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.7906    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.5010   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.4381   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.9991    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.4534   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.4939   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  6
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  1  0
 29 30  1  1
 29 31  1  0
 21  2  1  0
 20 15  1  0
 29 20  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  6
 28 46  1  0
 30 47  1  0
 31 48  1  0
M  END


  Mrv1652306242104393D          

 48 50  0  0  0  0            999 V2000
   -1.8547   -3.6552   -0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -2.5012   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.4500   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -3.2896   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4795   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9612   -1.0263   -1.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8692   -0.1580   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -0.3415   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.3677   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.3623   -0.3661 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.5953    1.2143    0.2215 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.4309    1.4937    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    0.5200    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.7618   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.2974    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8147   -0.2502    1.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.1088    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.2463    3.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.3634    1.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1601    0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069   -1.3355    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.8580    0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2095    0.5296   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7462    1.4131    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.2068    0.0540 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.9246    1.4124   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5484    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.6866   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.7832   -0.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    2.0959   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.3088   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -3.7346    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -3.4095   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.0224    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.8031   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2914   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.7476   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    2.9376   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6680   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4321    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9947    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.8500    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.7906    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.5010   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.4381   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.9991    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.4534   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.4939   -2.0232 H   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
  3  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  6  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 21  2  1  0  0  0  0
 20 15  1  0  0  0  0
 29 20  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  1  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  6  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  6  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=N[H])N2C([H])([H])[C@@]([H])(O[S](=O)(=O)O[H])C(O[H])(O[H])[C@@]22N([H])C(=N[C@@]2([H])[C@]1([H])C([H])([H])OC(=O)N([H])[S](=O)(=O)O[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)/b12-7+/t3-,4+,5-,9-/m0/s1

> <INCHI_KEY>
HUDHMIUZDXZZRC-XXKOCQOQSA-N

> <FORMULA>
C10H17N7O12S2

> <MOLECULAR_WEIGHT>
491.4

> <EXACT_MASS>
491.037661363

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94881667939744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4R,9R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-4-({[(sulfoamino)carbonyl]oxy}methyl)-1H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.435360668339042

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.0823389773868586

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.379705677099428

> <JCHEM_PKA_STRONGEST_BASIC>
8.163729135514853

> <JCHEM_POLAR_SURFACE_AREA>
297.73

> <JCHEM_REFRACTIVITY>
101.80289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,9R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-4-({[(sulfoamino)carbonyl]oxy}methyl)-1H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.8547   -3.6552   -0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -2.5012   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.4500   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -3.2896   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4795   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9612   -1.0263   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.1580   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -0.3415   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.3677   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.3623   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.2143    0.2215 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.4309    1.4937    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    0.5200    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.7618   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.2974    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8147   -0.2502    1.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.1088    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.2463    3.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.3634    1.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1601    0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069   -1.3355    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.8580    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.5296   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7462    1.4131    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.2068    0.0540 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.9246    1.4124   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5484    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.6866   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.7832   -0.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    2.0959   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.3088   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -3.7346    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -3.4095   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.0224    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.8031   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2914   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.7476   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    2.9376   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6680   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4321    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9947    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.8500    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.7906    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.5010   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.4381   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.9991    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.4534   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.4939   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  6
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  1  0
 29 30  1  1
 29 31  1  0
 21  2  1  0
 20 15  1  0
 29 20  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  6
 28 46  1  0
 30 47  1  0
 31 48  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  N   UNK     0      -1.855  -3.655  -0.096  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.280  -2.501  -0.188  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.054  -2.450  -0.772  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.428  -3.290  -1.757  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.958  -1.480  -0.273  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.961  -1.026  -1.318  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.869  -0.158  -0.642  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.260  -0.342  -0.852  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.439  -1.368  -1.646  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.284   0.362  -0.366  0.00  0.00           N+0
HETATM   11  S   UNK     0       6.595   1.214   0.222  0.00  0.00           S+0
HETATM   12  O   UNK     0       6.431   1.494   1.693  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.922   0.520   0.048  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.697   2.762  -0.520  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.357  -0.297   0.402  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.815  -0.250   1.789  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.150   0.109   2.568  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.040   0.246   3.985  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.325   0.363   1.816  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.097  -0.160   0.504  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.907  -1.335   0.213  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.244  -0.858   0.404  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.209   0.530  -0.272  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.746   1.413   0.620  0.00  0.00           O+0
HETATM   25  S   UNK     0      -5.087   2.207   0.054  0.00  0.00           S+0
HETATM   26  O   UNK     0      -5.925   1.412  -0.873  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.934   2.548   1.278  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.619   3.687  -0.597  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.729   0.783  -0.522  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.374   2.096  -0.361  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.387   0.309  -1.762  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.827  -3.735   0.334  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.288  -3.410  -2.397  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.578  -2.022   0.521  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.416  -1.803  -1.897  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.431  -0.291  -2.046  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.095  -0.748  -0.603  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.931   2.938  -1.081  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.745   0.668  -0.024  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.532  -0.432   4.494  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.539   0.995   4.490  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.171   0.850   2.213  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.447  -0.791   1.489  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.005  -1.501  -0.027  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.752   0.438  -1.233  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.856   3.999   0.004  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.145   2.453  -1.259  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.862  -0.494  -2.023  0.00  0.00           H+0
CONECT    1    2   32                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   33                                                       
CONECT    5    3    6   15   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   38                                                       
CONECT   15    5   16   20   39                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   40   41                                                  
CONECT   19   17   20   42                                                  
CONECT   20   19   21   15   29                                             
CONECT   21   20   22    2                                                  
CONECT   22   21   23   43   44                                             
CONECT   23   22   24   29   45                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   46                                                       
CONECT   29   23   30   31   20                                             
CONECT   30   29   47                                                       
CONECT   31   29   48                                                       
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37   10                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   28                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -1.8547   -3.6552   -0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -2.5012   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.4500   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -3.2896   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4795   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9612   -1.0263   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.1580   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -0.3415   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.3677   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.3623   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.2143    0.2215 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.4309    1.4937    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    0.5200    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    2.7618   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.2974    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8147   -0.2502    1.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.1088    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.2463    3.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.3634    1.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1601    0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069   -1.3355    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.8580    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.5296   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7462    1.4131    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.2068    0.0540 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.9246    1.4124   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5484    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.6866   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.7832   -0.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    2.0959   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.3088   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -3.7346    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -3.4095   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.0224    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.8031   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2914   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.7476   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    2.9376   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6680   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4321    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9947    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.8500    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.7906    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.5010   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    0.4381   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.9991    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.4534   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.4939   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  6
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  1  0
 29 30  1  1
 29 31  1  0
 21  2  1  0
 20 15  1  0
 29 20  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  6
 28 46  1  0
 30 47  1  0
 31 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-Sulfo{[(4R,9R,10as,10BS)-5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidate	Generator
N-Sulpho{[(4R,9R,10as,10BS)-5,10,10-trihydroxy-2,6-diimino-9-(sulphooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidate	Generator
N-Sulpho{[(4R,9R,10as,10BS)-5,10,10-trihydroxy-2,6-diimino-9-(sulphooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid	Generator

Chemical Formula

C₁₀H₁₇N₇O₁₂S₂

Average Mass

491.4000 Da

Monoisotopic Mass

491.03766 Da

IUPAC Name

[(4R,9R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-4-({[(sulfoamino)carbonyl]oxy}methyl)-1H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

Traditional Name

[(4R,9R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-4-({[(sulfoamino)carbonyl]oxy}methyl)-1H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=N[C@H]2[C@H](COC(=O)NS(O)(=O)=O)N(O)C(=N)N3C[C@@H](OS(O)(=O)=O)C(O)(O)[C@@]23N1

InChI Identifier

InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)/t3-,4+,5-,9-/m0/s1

InChI Key

HUDHMIUZDXZZRC-XXKOCQOQSA-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
Scytonema	NPAtlas	30471380

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	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-5.4	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.8 m³·mol⁻¹	ChemAxon
Polarizability	40.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027623

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10284949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100918972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-sulfocarbamoylgonyautoxin-3 (NP0018932)

MOL for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

3D MOL for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

3D SDF for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

3D-SDF for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

PDB for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

3D PDB for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

SMILES for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

INCHI for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

Structure for NP0018932 (N-sulfocarbamoylgonyautoxin-3)

3D Structure for NP0018932 (N-sulfocarbamoylgonyautoxin-3)