NP-MRD: Showing NP-Card for Substance P (NP0045907)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-03-17 19:45:12 UTC

Updated at

2022-03-17 19:45:12 UTC

NP-MRD ID

NP0045907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Substance P

Description

Substance P belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. Substance P is a very strong basic compound (based on its pKa). It is proposed that this release is involved in neurogenic inflammation, which is a local inflammatory response to certain types of infection or injury. Outside of the human body, Substance P has been detected, but not quantified in, common wheats. This could make substance p a potential biomarker for the consumption of these foods. It was first documented in 1989 (PMID: 2476938). Substance P, with regard to humans, has been found to be associated with several diseases such as fibromyalgia, alzheimer's disease, migraine, and spina bifida; substance p has also been linked to the inborn metabolic disorder vitamin B12 deficiency (PMID: 17192554) (PMID: 18289674).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219152D          

 95 98  0  0  1  0            999 V2000
   19.3010   -8.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -7.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0855   -8.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0460   -9.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -7.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9661   -8.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6986   -8.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2572   -7.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2210   -9.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3480   -6.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9190   -6.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4831   -8.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5269   -9.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3480   -5.8160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6547   -7.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7423   -9.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0625   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4393   -7.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0418   -7.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5707  -10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9190   -5.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7769   -5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1067   -7.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7861  -10.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2046   -5.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4914   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7742   -7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1067   -8.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5193   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6146  -11.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4901   -5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2046   -4.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2058   -5.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8212   -9.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3923   -9.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -5.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4901   -6.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4901   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8212   -9.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356   -8.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -5.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4901   -3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356  -10.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -6.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2046   -2.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -2.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356  -11.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -7.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -7.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2501  -11.5408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -7.8785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2501  -12.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -8.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -8.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356  -12.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9646  -12.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -9.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -9.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -7.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -9.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -9.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -9.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757  -10.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468  -10.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -10.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612  -10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034  -10.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323  -10.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034  -11.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4889  -12.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -12.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4889  -12.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745  -11.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -12.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745  -13.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2034  -13.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323  -13.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745  -14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -12.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -14.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456  -13.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -12.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -15.3037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 14 10  1  1  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 28 22  1  6  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 31 39  2  0  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 35 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  1  0  0  0
 45 40  1  1  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  2  0  0  0  0
 47 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 53 58  1  0  0  0  0
 59 54  1  6  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  2  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  2  0  0  0  0
 61 67  2  0  0  0  0
 63 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  2  0  0  0  0
 68 71  2  0  0  0  0
 68 72  1  0  0  0  0
 69 73  1  0  0  0  0
 71 74  1  0  0  0  0
 72 75  2  0  0  0  0
 73 76  1  0  0  0  0
 74 77  2  0  0  0  0
 76 78  1  0  0  0  0
 76 79  2  0  0  0  0
 80 78  1  6  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  2  0  0  0  0
 82 85  1  0  0  0  0
 86 83  1  1  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 86 89  1  0  0  0  0
 86 90  1  0  0  0  0
 89 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  2  0  0  0  0
 91 94  1  0  0  0  0
 94 95  1  0  0  0  0
  6  9  1  0  0  0  0
 30 32  1  0  0  0  0
 62 67  1  0  0  0  0
 75 77  1  0  0  0  0
M  END


  Mrv0541 02231219152D          

 95 98  0  0  1  0            999 V2000
   19.3010   -8.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -7.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0855   -8.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0460   -9.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -7.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9661   -8.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6986   -8.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2572   -7.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2210   -9.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3480   -6.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9190   -6.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4831   -8.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5269   -9.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3480   -5.8160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6547   -7.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7423   -9.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0625   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4393   -7.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0418   -7.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5707  -10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9190   -5.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7769   -5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1067   -7.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7861  -10.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2046   -5.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4914   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7742   -7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1067   -8.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5193   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6146  -11.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4901   -5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2046   -4.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2058   -5.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8212   -9.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3923   -9.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -5.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4901   -6.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4901   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8212   -9.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356   -8.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -5.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4901   -3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356  -10.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -6.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2046   -2.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -2.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356  -11.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -7.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -7.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2501  -11.5408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -7.8785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2501  -12.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -8.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -8.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5356  -12.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9646  -12.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -9.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323   -9.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -7.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757   -9.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -9.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -9.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757  -10.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468  -10.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -10.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612  -10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034  -10.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323  -10.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034  -11.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4889  -12.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -12.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4889  -12.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745  -11.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -12.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745  -13.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2034  -13.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6323  -13.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745  -14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -12.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -14.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456  -13.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -12.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -15.3037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 14 10  1  1  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 28 22  1  6  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 31 39  2  0  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 35 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  1  0  0  0
 45 40  1  1  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  2  0  0  0  0
 47 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 53 58  1  0  0  0  0
 59 54  1  6  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  2  0  0  0  0
 59 63  1  0  0  0  0
 59 64  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  2  0  0  0  0
 61 67  2  0  0  0  0
 63 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  2  0  0  0  0
 68 71  2  0  0  0  0
 68 72  1  0  0  0  0
 69 73  1  0  0  0  0
 71 74  1  0  0  0  0
 72 75  2  0  0  0  0
 73 76  1  0  0  0  0
 74 77  2  0  0  0  0
 76 78  1  0  0  0  0
 76 79  2  0  0  0  0
 80 78  1  6  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  2  0  0  0  0
 82 85  1  0  0  0  0
 86 83  1  1  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 86 89  1  0  0  0  0
 86 90  1  0  0  0  0
 89 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  2  0  0  0  0
 91 94  1  0  0  0  0
 94 95  1  0  0  0  0
  6  9  1  0  0  0  0
 30 32  1  0  0  0  0
 62 67  1  0  0  0  0
 75 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43+,44-,45+,46+,47+,48+,49-/m0/s1

> <INCHI_KEY>
ADNPLDHMAVUMIW-SGTHPBLKSA-N

> <FORMULA>
C63H98N18O13S

> <MOLECULAR_WEIGHT>
1347.63

> <EXACT_MASS>
1346.728146002

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
141.28201463356098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-5.752585488295025

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.223482978586166

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.489008825512233

> <JCHEM_PKA_STRONGEST_BASIC>
11.896075847924235

> <JCHEM_POLAR_SURFACE_AREA>
516.6299999999999

> <JCHEM_REFRACTIVITY>
362.1413000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      36.029 -15.611   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      34.783 -14.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.493 -15.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.553 -17.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.783 -13.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.537 -15.611   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.637 -16.165   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      37.813 -13.629   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      34.013 -17.075   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      36.116 -12.395   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      33.449 -12.397   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      40.102 -15.689   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      38.317 -17.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.116 -10.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.422 -14.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.852 -18.148   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.783 -10.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.450 -10.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.887 -13.707   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      39.278 -13.153   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      36.532 -19.655   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      33.449 -10.857   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      34.783  -8.548   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      38.784 -10.857   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      43.133 -14.613   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      42.363 -12.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.067 -20.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.115 -10.087   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.117 -10.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.379 -13.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.133 -16.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      43.903 -12.243   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      34.747 -21.637   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      30.782 -10.857   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.115  -8.547   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      41.451 -10.857   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      40.117  -8.548   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      44.466 -16.923   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      41.799 -16.923   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      29.448 -10.087   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      30.782 -12.397   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      30.782  -7.777   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.466 -18.463   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      45.800 -16.153   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      28.114 -10.857   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.782  -6.238   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.800 -19.233   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.781 -10.087   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.114 -12.397   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      32.115  -5.467   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      29.448  -5.467   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      45.800 -20.773   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.781  -8.548   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      26.781 -13.167   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      29.448 -13.167   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      47.134 -21.543   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      25.447  -7.778   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.114  -7.778   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.781 -14.707   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      47.134 -23.083   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.447  -6.238   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.114  -6.237   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.114 -15.475   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.447 -15.477   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      45.800 -23.853   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      48.467 -23.853   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      26.781  -5.467   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.114 -17.017   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      25.447 -17.017   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0      24.113 -14.707   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      29.448 -17.785   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      26.781 -17.787   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.113 -17.787   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      29.448 -19.325   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      26.781 -19.327   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      24.113 -19.327   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      28.114 -20.095   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      22.780 -20.097   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0      25.447 -20.097   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      22.780 -21.637   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      21.446 -22.407   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      24.113 -22.407   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      21.446 -23.947   0.000  0.00  0.00           N+0
HETATM   84  O   UNK     0      20.112 -21.637   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      24.113 -23.947   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      20.112 -24.717   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      22.780 -24.717   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      25.447 -24.717   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      20.112 -26.257   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      18.779 -23.947   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      18.779 -27.027   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      17.445 -24.717   0.000  0.00  0.00           N+0
HETATM   93  O   UNK     0      18.779 -22.407   0.000  0.00  0.00           O+0
HETATM   94  S   UNK     0      18.779 -28.567   0.000  0.00  0.00           S+0
HETATM   95  C   UNK     0      17.445 -29.337   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2    9                                                       
CONECT    7    3   12   13                                                  
CONECT    8    3                                                            
CONECT    9    4    6                                                       
CONECT   10    5   14                                                       
CONECT   11    5                                                            
CONECT   12    7   15                                                       
CONECT   13    7   16                                                       
CONECT   14   10   17   18                                                  
CONECT   15   12   19   20                                                  
CONECT   16   13   21                                                       
CONECT   17   14   22   23                                                  
CONECT   18   14   24                                                       
CONECT   19   15   25   26                                                  
CONECT   20   15                                                            
CONECT   21   16   27                                                       
CONECT   22   17   28                                                       
CONECT   23   17                                                            
CONECT   24   18   29                                                       
CONECT   25   19   30   31                                                  
CONECT   26   19   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34   35                                                  
CONECT   29   24   36   37                                                  
CONECT   30   25   32                                                       
CONECT   31   25   38   39                                                  
CONECT   32   26   30                                                       
CONECT   33   27                                                            
CONECT   34   28   40   41                                                  
CONECT   35   28   42                                                       
CONECT   36   29                                                            
CONECT   37   29                                                            
CONECT   38   31   43   44                                                  
CONECT   39   31                                                            
CONECT   40   34   45                                                       
CONECT   41   34                                                            
CONECT   42   35   46                                                       
CONECT   43   38   47                                                       
CONECT   44   38                                                            
CONECT   45   40   48   49                                                  
CONECT   46   42   50   51                                                  
CONECT   47   43   52                                                       
CONECT   48   45   53                                                       
CONECT   49   45   54   55                                                  
CONECT   50   46                                                            
CONECT   51   46                                                            
CONECT   52   47   56                                                       
CONECT   53   48   57   58                                                  
CONECT   54   49   59                                                       
CONECT   55   49                                                            
CONECT   56   52   60                                                       
CONECT   57   53   61                                                       
CONECT   58   53   62                                                       
CONECT   59   54   63   64                                                  
CONECT   60   56   65   66                                                  
CONECT   61   57   67                                                       
CONECT   62   58   67                                                       
CONECT   63   59   68                                                       
CONECT   64   59   69   70                                                  
CONECT   65   60                                                            
CONECT   66   60                                                            
CONECT   67   61   62                                                       
CONECT   68   63   71   72                                                  
CONECT   69   64   73                                                       
CONECT   70   64                                                            
CONECT   71   68   74                                                       
CONECT   72   68   75                                                       
CONECT   73   69   76                                                       
CONECT   74   71   77                                                       
CONECT   75   72   77                                                       
CONECT   76   73   78   79                                                  
CONECT   77   74   75                                                       
CONECT   78   76   80                                                       
CONECT   79   76                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80   83   84                                                  
CONECT   82   80   85                                                       
CONECT   83   81   86                                                       
CONECT   84   81                                                            
CONECT   85   82   87   88                                                  
CONECT   86   83   89   90                                                  
CONECT   87   85                                                            
CONECT   88   85                                                            
CONECT   89   86   91                                                       
CONECT   90   86   92   93                                                  
CONECT   91   89   94                                                       
CONECT   92   90                                                            
CONECT   93   90                                                            
CONECT   94   91   95                                                       
CONECT   95   94                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  196    0
END

View in JSmol

Synonyms

Value	Source
Arg-pro-lys-pro-GLN-GLN-phe-phe-gly-leu-met-NH2	HMDB
(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]pentanediimidate	HMDB
(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]pentanediimidate	HMDB
(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]pentanediimidic acid	HMDB

Chemical Formula

C₆₃H₉₈N₁₈O₁₃S

Average Mass

1347.6300 Da

Monoisotopic Mass

1346.72815 Da

IUPAC Name

(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide

Traditional Name

CAS Registry Number

33507-63-0

SMILES

CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O

InChI Identifier

InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43+,44-,45+,46+,47+,48+,49-/m0/s1

InChI Key

ADNPLDHMAVUMIW-SGTHPBLKSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Triticum aestivum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocopherols

Alternative Parents

Substituents

Tocopherol
Diterpenoid
1-benzopyran
Benzopyran
Chromane
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alpha-tocopherol (CHEBI:18145 )
vitamin E (C02477 )
Fat-soluble vitamins (C02477 )
Vitamin E (LMPR02020000 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.15	ALOGPS
logP	-5.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	516.63 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	362.14 m³·mol⁻¹	ChemAxon
Polarizability	141.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0001897

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002259

KNApSAcK ID

Not Available

Chemspider ID

23215821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Substance P

METLIN ID

Not Available

PubChem Compound

44359816

PDB ID

Not Available

ChEBI ID

332416

Good Scents ID

Not Available

References

General References

Koon HW, Pothoulakis C: Immunomodulatory properties of substance P: the gastrointestinal system as a model. Ann N Y Acad Sci. 2006 Nov;1088:23-40. doi: 10.1196/annals.1366.024. [PubMed:17192554 ]
Rothstein RD, Johnson E, Ouyang A: Substance P: mechanism of action and receptor distribution at the feline ileocecal sphincter region. Am J Physiol. 1989 Sep;257(3 Pt 1):G447-53. doi: 10.1152/ajpgi.1989.257.3.G447. [PubMed:2476938 ]
Grimsholm O, Rantapaa-Dahlqvist S, Dalen T, Forsgren S: Observations favouring the occurrence of local production and marked effects of bombesin/gastrin-releasing peptide in the synovial tissue of the human knee joint--comparisons with substance P and the NK-1 receptor. Neuropeptides. 2008 Apr;42(2):133-45. doi: 10.1016/j.npep.2007.12.008. [PubMed:18289674 ]

Showing NP-Card for Substance P (NP0045907)

MOL for NP0045907 (Substance P)

3D MOL for NP0045907 (Substance P)

3D SDF for NP0045907 (Substance P)

3D-SDF for NP0045907 (Substance P)

PDB for NP0045907 (Substance P)

3D PDB for NP0045907 (Substance P)

SMILES for NP0045907 (Substance P)

INCHI for NP0045907 (Substance P)

Structure for NP0045907 (Substance P)

3D Structure for NP0045907 (Substance P)