NP-MRD: Showing NP-Card for Chitinovorin C (NP0021897)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:08:32 UTC

Updated at

2021-07-15 17:37:35 UTC

NP-MRD ID

NP0021897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chitinovorin C

Provided By

NPAtlas

Description

Chitinovorin C is found in Flavobacterium. Based on a literature review very few articles have been published on Chitinovorin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105193D          

 48 49  0  0  0  0            999 V2000
    3.4639   -1.9728    2.8166 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.2603   -1.4648    1.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3264    0.0122    1.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0595    0.7582    1.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2696    0.4520    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0229    1.3066    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    2.0994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.2100   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.9629   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.2860   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    4.4879   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    4.6360    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.9153    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.6181    1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    0.7809   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4177   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.2232    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -1.0756    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    1.0771    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.5948   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -2.8863   -0.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8217   -3.0002   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -1.6145   -1.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4245   -0.3285   -2.5717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.1464   -1.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -2.0862    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -3.0519    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.6679   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.8043    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.0091    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -1.8076    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2913    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.3688    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.6595    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.8563    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.7568   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.5982    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5090   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    3.3951   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    5.4195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.3399    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -3.6773   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -3.2670   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -3.8661    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.5962   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.3656   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    1.7720   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.7416   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  6  0  0  0
 28 48  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.4639   -1.9728    2.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -1.4648    1.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3264    0.0122    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.7582    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.4520    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    1.3066    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    2.0994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.2100   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.9629   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.2860   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    4.4879   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    4.6360    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.9153    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.6181    1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    0.7809   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4177   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.2232    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -1.0756    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    1.0771    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.5948   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -2.8863   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.0002   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -1.6145   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.3285   -2.5717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.1464   -1.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -2.0862    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -3.0519    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.6679   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.8043    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.0091    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -1.8076    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2913    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.3688    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.6595    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.8563    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.7568   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.5982    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5090   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    3.3951   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    5.4195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.3399    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -3.6773   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -3.2670   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -3.8661    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.5962   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.3656   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    1.7720   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.7416   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 25  9  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  6
 28 48  1  0
M  END


  Mrv1652306242105193D          

 48 49  0  0  0  0            999 V2000
    3.4639   -1.9728    2.8166 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.2603   -1.4648    1.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3264    0.0122    1.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0595    0.7582    1.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2696    0.4520    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0229    1.3066    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    2.0994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.2100   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.9629   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.2860   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    4.4879   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    4.6360    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.9153    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.6181    1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    0.7809   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4177   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.2232    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -1.0756    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    1.0771    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.5948   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -2.8863   -0.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8217   -3.0002   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -1.6145   -1.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4245   -0.3285   -2.5717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.1464   -1.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -2.0862    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -3.0519    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.6679   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.8043    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.0091    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -1.8076    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2913    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.3688    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.6595    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.8563    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.7568   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.5982    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5090   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    3.3951   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    5.4195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.3399    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -3.6773   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -3.2670   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -3.8661    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.5962   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.3656   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    1.7720   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.7416   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  6  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])([H])O[H])C([H])([H])S[C@@]2([H])N1C(=O)[C@@]2(N([H])C([H])=O)N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N4O8S/c16-8(11(23)24)2-1-3-9(22)18-15(17-6-21)13(27)19-10(12(25)26)7(4-20)5-28-14(15)19/h6,8,14,20H,1-5,16H2,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t8-,14-,15-/m1/s1

> <INCHI_KEY>
RQPIYCBIFMMJEJ-KBOAJJQZSA-N

> <FORMULA>
C15H20N4O8S

> <MOLECULAR_WEIGHT>
416.41

> <EXACT_MASS>
416.100184794

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49942700830699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-7-formamido-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-5.178124160485692

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6462432009019876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7997175889070611

> <JCHEM_PKA_STRONGEST_BASIC>
9.215624365437261

> <JCHEM_POLAR_SURFACE_AREA>
199.35999999999996

> <JCHEM_REFRACTIVITY>
94.42889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-7-formamido-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.4639   -1.9728    2.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -1.4648    1.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3264    0.0122    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.7582    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.4520    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    1.3066    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    2.0994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.2100   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.9629   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.2860   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    4.4879   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    4.6360    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.9153    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.6181    1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    0.7809   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4177   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.2232    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -1.0756    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    1.0771    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.5948   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -2.8863   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.0002   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -1.6145   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.3285   -2.5717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.1464   -1.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -2.0862    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -3.0519    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.6679   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.8043    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.0091    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -1.8076    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2913    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.3688    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.6595    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.8563    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.7568   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.5982    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5090   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    3.3951   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    5.4195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.3399    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -3.6773   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -3.2670   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -3.8661    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.5962   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.3656   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    1.7720   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.7416   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 25  9  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  6
 28 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       3.464  -1.973   2.817  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.260  -1.465   1.711  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.326   0.012   1.619  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.059   0.758   1.455  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.270   0.452   0.229  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.023   1.307   0.210  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.828   2.099   1.151  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.104   1.210  -0.845  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.089   1.963  -0.971  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.016   3.286  -1.559  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.748   4.488  -0.882  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.529   4.636   0.338  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.088   1.915   0.121  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.284   2.618   1.139  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.645   0.781  -0.523  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.439  -0.418  -0.320  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.721  -0.223   0.349  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.565  -1.076   0.662  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.158   1.077   0.740  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.978  -1.595  -0.694  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.604  -2.886  -0.588  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.822  -3.000  -0.051  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.552  -1.615  -1.286  0.00  0.00           C+0
HETATM   24  S   UNK     0      -1.425  -0.329  -2.572  0.00  0.00           S+0
HETATM   25  C   UNK     0      -2.116   1.146  -1.829  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.915  -2.086   0.436  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.074  -3.052   0.420  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.463  -1.668  -0.744  0.00  0.00           O+0
HETATM   29  H   UNK     0       3.986  -1.804   3.711  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.410  -3.009   2.700  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.324  -1.808   1.974  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.997   0.291   0.763  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.876   0.369   2.541  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.392   0.660   2.360  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.329   1.856   1.453  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.886   0.757  -0.655  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.010  -0.598   0.115  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.334   0.509  -1.614  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.178   3.395  -2.618  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.719   5.420  -1.467  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.896   1.340   1.671  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.877  -3.677  -0.192  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.703  -3.267  -1.677  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.957  -3.866   0.425  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.334  -2.596  -1.692  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.832  -1.366  -0.493  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.786   1.772  -2.411  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.732  -0.742  -0.973  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3   26   31                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8   10   13   25                                             
CONECT   10    9   11   39                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   41                                                       
CONECT   20   16   21   23                                                  
CONECT   21   20   22   42   43                                             
CONECT   22   21   44                                                       
CONECT   23   20   24   45   46                                             
CONECT   24   23   25                                                       
CONECT   25   24    9   15   47                                             
CONECT   26    2   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   48                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
    3.4639   -1.9728    2.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -1.4648    1.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3264    0.0122    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.7582    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.4520    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    1.3066    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    2.0994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.2100   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.9629   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.2860   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    4.4879   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    4.6360    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.9153    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.6181    1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    0.7809   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4177   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.2232    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -1.0756    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    1.0771    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.5948   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -2.8863   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.0002   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -1.6145   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.3285   -2.5717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.1464   -1.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -2.0862    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -3.0519    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.6679   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.8043    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.0091    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -1.8076    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.2913    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.3688    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.6595    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.8563    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.7568   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.5982    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5090   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    3.3951   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    5.4195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.3399    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -3.6773   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -3.2670   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -3.8661    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.5962   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.3656   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    1.7720   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.7416   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 25  9  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  6
 28 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Chitinovorin-C	MeSH
(6R,7R)-7-{[(5R)-5-amino-5-carboxy-1-hydroxypentylidene]amino}-3-(hydroxymethyl)-7-[(hydroxymethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₀N₄O₈S

Average Mass

416.4100 Da

Monoisotopic Mass

416.10018 Da

IUPAC Name

(6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-7-formamido-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

(6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-7-formamido-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

N[C@H](CCCC(=O)N[C@@]1(NC=O)[C@H]2SCC(CO)=C(N2C1=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H20N4O8S/c16-8(11(23)24)2-1-3-9(22)18-15(17-6-21)13(27)19-10(12(25)26)7(4-20)5-28-14(15)19/h6,8,14,20H,1-5,16H2,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t8-,14-,15-/m1/s1

InChI Key

RQPIYCBIFMMJEJ-KBOAJJQZSA-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
Flavobacterium	NPAtlas	6549002

Species Where Detected

Species Name	Source	Reference
Flavobacterium chitinovorum sp. nov.	KNApSAcK Database	22123792

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	-2.3	ALOGPS
logP	-5.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.43 m³·mol⁻¹	ChemAxon
Polarizability	38.5 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

NPAtlas ID

NPA021385

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018614

Chemspider ID

111495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chitinovorin C (NP0021897)

MOL for NP0021897 (Chitinovorin C)

3D MOL for NP0021897 (Chitinovorin C)

3D SDF for NP0021897 (Chitinovorin C)

3D-SDF for NP0021897 (Chitinovorin C)

PDB for NP0021897 (Chitinovorin C)

3D PDB for NP0021897 (Chitinovorin C)

SMILES for NP0021897 (Chitinovorin C)

INCHI for NP0021897 (Chitinovorin C)

Structure for NP0021897 (Chitinovorin C)

3D Structure for NP0021897 (Chitinovorin C)