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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-03-08 15:00:54 UTC

Update Date

2021-09-14 15:45:51 UTC

HMDB ID

HMDB0001897

Secondary Accession Numbers

HMDB01897

Metabolite Identification

Common Name

Substance P

Description

Substance P (SP), is an 11-amino acid neuropeptide. SP is a member of the tachykinin family of peptides because it induces rapid smooth muscle contraction in guinea pig ileum and rat duodenum. Other members of the tachykinin family, sharing common carboxyl terminal Phe-X-Gly-Leu-met-NH2 sequences in mammals, include neurokinin A and neurokinin B. In mammals, tachykinins are produced by two genes, preprotachykinin-A (PPT-A) and preprotachykinin-B (PPT-B), and SP is a product of the PPT-A gene. SP is localized in the central nervous system as well as in several peripheral tissues, including the entire length of the gastrointestinal tract as well as the colon. The main sources of SP in the gut include the myenteric and submucosal plexus, intrinsic sensory neurons, as well as sensory neurons originating from the dorsal root ganglia. A newly identified gene, preprotachykinin C gene, encodes for the sequence of a new preprotachykinin protein designated hemokinin (HK) and produced primarily by hematopoietic cells. HK binds with high selectivity to NK-1R and has similar in vivo potency to SP. Like SP, HK is an 11-amino acid peptide having ~55% amino acid similarity to SP. The effects of SP are mediated by three different G-protein-coupled receptors (GPCRs), namely neurokinin (NK)-1, 2, and 3. SP binds with high affinity to NK-1 receptor (NK-1R), and with low affinity to NK-2 and 3 receptors. NK-1 receptors are present in both small intestine and colon of animals and humans and are localized in a variety of cells, including nerves, smooth muscle, immune cells, glands, endothelial cells, as well as epithelial cells. Although NK-1 receptors have been associated with several intestinal pathophysiologic conditions (see below), NK-2 receptors have been linked mostly with circular muscle contraction, and are localized in circular muscle and muscularis mucosae. Although NK-2 receptors are present predominantly on smooth muscle and, like NK-1, can affect gut motility, NK-3 receptors are expressed predominantly in neurons and can stimulate or diminish muscle contraction indirectly following SP binding to neuronal cells in the submucosal and myenteric nerve plexuses of the gastrointestinal tract. NK-3 receptors also provide slow excitatory synaptic input to neurons in ganglia of the sphincter of Oddi. Thus, both NK-2 and NK-3 receptors affect motility responses in the GI, but there is very little evidence that they are involved in neuroimmune interactions. (PMID: 17192554 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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
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  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

HMDB0001897
     RDKit          3D
Substance P
193196  0  0  0  0  0  0  0  0999 V2000
    6.3525    2.8470    5.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    4.3098    6.1315 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    5.3790    5.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    6.6820    6.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    7.4986    5.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4294    6.8374    5.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    7.4277    4.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    8.5854    4.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    6.6259    4.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9770    7.1198    5.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    7.1111    6.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    7.8911    7.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    5.7618    7.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    6.7996    3.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    6.2146    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    5.5447    2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    6.3393    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    5.8578   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.3878   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    5.9606   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    4.1742   -2.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822    4.1487   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    2.9497   -3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.7527   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.6175   -3.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.6479   -5.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    1.8080   -5.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    2.9580   -4.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    3.9562   -3.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    2.8561   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.8618   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    2.7286   -4.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1479    3.6493   -4.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    3.5239   -2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    4.1324   -1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0781   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    3.4033   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.7843   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    2.8607   -2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    1.3506   -4.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3278   -4.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.6084   -5.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -1.0774   -4.9867 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8801   -1.2392   -6.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231219152D          

 95 98  0  0  1  0            999 V2000
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   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
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   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
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   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
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   21.4914   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0001897

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0001897
     RDKit          3D
Substance P
193196  0  0  0  0  0  0  0  0999 V2000
    6.3525    2.8470    5.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    4.3098    6.1315 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    5.3790    5.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    6.6820    6.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    7.4986    5.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4294    6.8374    5.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    7.4277    4.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    8.5854    4.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    6.6259    4.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9770    7.1198    5.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    7.1111    6.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    7.8911    7.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    5.7618    7.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    6.7996    3.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    6.2146    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    5.5447    2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    6.3393    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    5.8578   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.3878   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    5.9606   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    4.1742   -2.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822    4.1487   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    2.9497   -3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.7527   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.6175   -3.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.6479   -5.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    1.8080   -5.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14115  1  0
 17116  1  0
 17117  1  0
 18118  1  0
 21119  1  1
 22120  1  0
 22121  1  0
 24122  1  0
 25123  1  0
 26124  1  0
 27125  1  0
 28126  1  0
 29127  1  0
 32128  1  6
 33129  1  0
 33130  1  0
 35131  1  0
 36132  1  0
 37133  1  0
 38134  1  0
 39135  1  0
 40136  1  0
 43137  1  1
 44138  1  0
 44139  1  0
 45140  1  0
 45141  1  0
 47142  1  0
 47143  1  0
 49144  1  0
 52145  1  6
 53146  1  0
 53147  1  0
 54148  1  0
 54149  1  0
 56150  1  0
 56151  1  0
 58152  1  0
 61153  1  1
 62154  1  0
 62155  1  0
 63156  1  0
 63157  1  0
 64158  1  0
 64159  1  0
 68160  1  6
 69161  1  0
 69162  1  0
 70163  1  0
 70164  1  0
 71165  1  0
 71166  1  0
 72167  1  0
 72168  1  0
 73169  1  0
 73170  1  0
 74171  1  0
 77172  1  1
 78173  1  0
 78174  1  0
 79175  1  0
 79176  1  0
 80177  1  0
 80178  1  0
 84179  1  6
 85180  1  0
 85181  1  0
 86182  1  0
 86183  1  0
 87184  1  0
 87185  1  0
 88186  1  0
 88187  1  0
 89188  1  0
 91189  1  0
 92190  1  0
 92191  1  0
 94192  1  0
 94193  1  0
M  END

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

COMPND    HMDB0001897
HETATM    1  C1  UNL     1       6.352   2.847   5.033  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.143   4.310   6.132  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.946   5.379   5.349  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.713   6.682   6.129  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.698   7.499   5.368  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.429   6.837   5.233  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.293   7.428   4.651  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.283   8.585   4.187  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.000   6.626   4.557  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.977   7.120   5.532  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.696   7.111   6.973  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.485   7.891   7.458  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.684   5.762   7.641  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.512   6.800   3.183  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.114   6.215   2.079  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.176   5.545   2.263  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.391   6.339   0.681  1.00  0.00           C  
HETATM   18  N3  UNL     1       0.449   5.858  -0.298  1.00  0.00           N  
HETATM   19  C13 UNL     1       1.280   5.388  -1.262  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.418   5.961  -1.579  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.090   4.174  -2.107  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.282   4.149  -2.737  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.460   2.950  -3.577  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.878   1.753  -3.007  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.058   0.617  -3.762  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.823   0.648  -5.137  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.415   1.808  -5.712  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.234   2.958  -4.924  1.00  0.00           C  
HETATM   29  N4  UNL     1       2.137   3.956  -3.055  1.00  0.00           N  
HETATM   30  C22 UNL     1       2.972   2.856  -3.215  1.00  0.00           C  
HETATM   31  O4  UNL     1       2.855   1.862  -2.432  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.022   2.729  -4.259  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.148   3.649  -4.105  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.958   3.524  -2.874  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.535   4.132  -1.704  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.290   4.078  -0.534  1.00  0.00           C  
HETATM   37  C28 UNL     1       7.478   3.403  -0.547  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.925   2.784  -1.701  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.153   2.861  -2.831  1.00  0.00           C  
HETATM   40  N5  UNL     1       4.517   1.351  -4.335  1.00  0.00           N  
HETATM   41  C31 UNL     1       3.732   0.328  -4.859  1.00  0.00           C  
HETATM   42  O5  UNL     1       2.568   0.608  -5.249  1.00  0.00           O  
HETATM   43  C32 UNL     1       4.172  -1.077  -4.987  1.00  0.00           C  
HETATM   44  C33 UNL     1       4.880  -1.239  -6.346  1.00  0.00           C  
HETATM   45  C34 UNL     1       5.359  -2.606  -6.629  1.00  0.00           C  
HETATM   46  C35 UNL     1       5.993  -2.571  -8.005  1.00  0.00           C  
HETATM   47  N6  UNL     1       6.331  -3.776  -8.665  1.00  0.00           N  
HETATM   48  O6  UNL     1       6.232  -1.481  -8.595  1.00  0.00           O  
HETATM   49  N7  UNL     1       2.996  -1.941  -5.070  1.00  0.00           N  
HETATM   50  C36 UNL     1       2.617  -2.907  -4.139  1.00  0.00           C  
HETATM   51  O7  UNL     1       3.291  -3.134  -3.133  1.00  0.00           O  
HETATM   52  C37 UNL     1       1.358  -3.680  -4.349  1.00  0.00           C  
HETATM   53  C38 UNL     1       1.283  -4.448  -5.606  1.00  0.00           C  
HETATM   54  C39 UNL     1       2.367  -5.505  -5.708  1.00  0.00           C  
HETATM   55  C40 UNL     1       2.297  -6.243  -6.987  1.00  0.00           C  
HETATM   56  N8  UNL     1       3.178  -7.312  -7.313  1.00  0.00           N  
HETATM   57  O8  UNL     1       1.419  -5.909  -7.830  1.00  0.00           O  
HETATM   58  N9  UNL     1       1.072  -4.518  -3.213  1.00  0.00           N  
HETATM   59  C41 UNL     1       0.481  -4.008  -2.029  1.00  0.00           C  
HETATM   60  O9  UNL     1       0.253  -2.789  -1.973  1.00  0.00           O  
HETATM   61  C42 UNL     1       0.133  -4.906  -0.905  1.00  0.00           C  
HETATM   62  C43 UNL     1      -0.938  -5.908  -1.447  1.00  0.00           C  
HETATM   63  C44 UNL     1      -2.046  -4.872  -1.764  1.00  0.00           C  
HETATM   64  C45 UNL     1      -1.852  -3.745  -0.770  1.00  0.00           C  
HETATM   65  N10 UNL     1      -0.719  -4.200   0.024  1.00  0.00           N  
HETATM   66  C46 UNL     1      -0.548  -3.956   1.443  1.00  0.00           C  
HETATM   67  O10 UNL     1       0.336  -4.591   2.024  1.00  0.00           O  
HETATM   68  C47 UNL     1      -1.451  -2.985   2.060  1.00  0.00           C  
HETATM   69  C48 UNL     1      -0.677  -1.797   2.651  1.00  0.00           C  
HETATM   70  C49 UNL     1       0.254  -2.237   3.717  1.00  0.00           C  
HETATM   71  C50 UNL     1       0.990  -1.063   4.359  1.00  0.00           C  
HETATM   72  C51 UNL     1       1.901  -1.582   5.435  1.00  0.00           C  
HETATM   73  N11 UNL     1       2.910  -2.488   4.966  1.00  0.00           N  
HETATM   74  N12 UNL     1      -2.212  -3.501   3.209  1.00  0.00           N  
HETATM   75  C52 UNL     1      -3.617  -3.327   3.178  1.00  0.00           C  
HETATM   76  O11 UNL     1      -4.047  -2.713   2.127  1.00  0.00           O  
HETATM   77  C53 UNL     1      -4.544  -3.783   4.200  1.00  0.00           C  
HETATM   78  C54 UNL     1      -4.443  -3.155   5.535  1.00  0.00           C  
HETATM   79  C55 UNL     1      -5.796  -2.518   5.848  1.00  0.00           C  
HETATM   80  C56 UNL     1      -6.462  -2.425   4.487  1.00  0.00           C  
HETATM   81  N13 UNL     1      -5.907  -3.466   3.728  1.00  0.00           N  
HETATM   82  C57 UNL     1      -6.447  -4.137   2.603  1.00  0.00           C  
HETATM   83  O12 UNL     1      -5.743  -5.084   2.073  1.00  0.00           O  
HETATM   84  C58 UNL     1      -7.734  -3.874   1.948  1.00  0.00           C  
HETATM   85  N14 UNL     1      -7.670  -4.418   0.589  1.00  0.00           N  
HETATM   86  C59 UNL     1      -8.905  -4.507   2.633  1.00  0.00           C  
HETATM   87  C60 UNL     1      -8.884  -5.979   2.789  1.00  0.00           C  
HETATM   88  C61 UNL     1      -8.826  -6.785   1.550  1.00  0.00           C  
HETATM   89  N15 UNL     1      -8.856  -8.242   1.829  1.00  0.00           N  
HETATM   90  C62 UNL     1      -8.821  -9.108   0.733  1.00  0.00           C  
HETATM   91  N16 UNL     1      -9.539 -10.168   0.665  1.00  0.00           N  
HETATM   92  N17 UNL     1      -7.960  -8.830  -0.367  1.00  0.00           N  
HETATM   93  C63 UNL     1       4.317   7.533   3.951  1.00  0.00           C  
HETATM   94  N18 UNL     1       5.569   8.202   3.841  1.00  0.00           N  
HETATM   95  O13 UNL     1       3.747   7.020   3.012  1.00  0.00           O  
HETATM   96  H1  UNL     1       6.784   3.151   4.057  1.00  0.00           H  
HETATM   97  H2  UNL     1       7.022   2.092   5.468  1.00  0.00           H  
HETATM   98  H3  UNL     1       5.382   2.351   4.810  1.00  0.00           H  
HETATM   99  H4  UNL     1       4.006   4.818   5.176  1.00  0.00           H  
HETATM  100  H5  UNL     1       5.336   5.698   4.369  1.00  0.00           H  
HETATM  101  H6  UNL     1       4.459   6.491   7.174  1.00  0.00           H  
HETATM  102  H7  UNL     1       5.676   7.232   6.104  1.00  0.00           H  
HETATM  103  H8  UNL     1       3.677   8.542   5.648  1.00  0.00           H  
HETATM  104  H9  UNL     1       2.349   5.862   5.589  1.00  0.00           H  
HETATM  105  H10 UNL     1       0.236   5.559   4.667  1.00  0.00           H  
HETATM  106  H11 UNL     1      -1.184   8.214   5.253  1.00  0.00           H  
HETATM  107  H12 UNL     1      -2.002   6.660   5.361  1.00  0.00           H  
HETATM  108  H13 UNL     1      -1.604   7.640   7.457  1.00  0.00           H  
HETATM  109  H14 UNL     1       0.204   8.324   8.479  1.00  0.00           H  
HETATM  110  H15 UNL     1       0.737   8.776   6.852  1.00  0.00           H  
HETATM  111  H16 UNL     1       1.372   7.238   7.704  1.00  0.00           H  
HETATM  112  H17 UNL     1       0.358   5.409   7.710  1.00  0.00           H  
HETATM  113  H18 UNL     1      -1.354   5.090   7.104  1.00  0.00           H  
HETATM  114  H19 UNL     1      -1.005   5.905   8.707  1.00  0.00           H  
HETATM  115  H20 UNL     1      -1.365   7.400   3.089  1.00  0.00           H  
HETATM  116  H21 UNL     1      -0.710   7.429   0.556  1.00  0.00           H  
HETATM  117  H22 UNL     1      -1.427   5.826   0.674  1.00  0.00           H  
HETATM  118  H23 UNL     1       1.356   6.806   0.039  1.00  0.00           H  
HETATM  119  H24 UNL     1       1.118   3.256  -1.414  1.00  0.00           H  
HETATM  120  H25 UNL     1      -0.460   5.080  -3.280  1.00  0.00           H  
HETATM  121  H26 UNL     1      -0.988   4.101  -1.866  1.00  0.00           H  
HETATM  122  H27 UNL     1      -1.078   1.666  -1.943  1.00  0.00           H  
HETATM  123  H28 UNL     1      -1.382  -0.342  -3.375  1.00  0.00           H  
HETATM  124  H29 UNL     1      -0.964  -0.244  -5.746  1.00  0.00           H  
HETATM  125  H30 UNL     1      -0.234   1.819  -6.788  1.00  0.00           H  
HETATM  126  H31 UNL     1       0.086   3.826  -5.451  1.00  0.00           H  
HETATM  127  H32 UNL     1       2.293   4.764  -3.745  1.00  0.00           H  
HETATM  128  H33 UNL     1       3.477   2.875  -5.222  1.00  0.00           H  
HETATM  129  H34 UNL     1       4.834   4.725  -4.258  1.00  0.00           H  
HETATM  130  H35 UNL     1       5.848   3.480  -4.992  1.00  0.00           H  
HETATM  131  H36 UNL     1       4.607   4.665  -1.629  1.00  0.00           H  
HETATM  132  H37 UNL     1       5.914   4.571   0.378  1.00  0.00           H  
HETATM  133  H38 UNL     1       8.077   3.369   0.365  1.00  0.00           H  
HETATM  134  H39 UNL     1       8.895   2.241  -1.710  1.00  0.00           H  
HETATM  135  H40 UNL     1       7.499   2.378  -3.726  1.00  0.00           H  
HETATM  136  H41 UNL     1       5.462   1.171  -3.984  1.00  0.00           H  
HETATM  137  H42 UNL     1       4.810  -1.432  -4.185  1.00  0.00           H  
HETATM  138  H43 UNL     1       4.225  -0.813  -7.142  1.00  0.00           H  
HETATM  139  H44 UNL     1       5.773  -0.550  -6.294  1.00  0.00           H  
HETATM  140  H45 UNL     1       6.137  -2.917  -5.916  1.00  0.00           H  
HETATM  141  H46 UNL     1       4.507  -3.299  -6.714  1.00  0.00           H  
HETATM  142  H47 UNL     1       7.236  -4.225  -8.454  1.00  0.00           H  
HETATM  143  H48 UNL     1       5.714  -4.242  -9.366  1.00  0.00           H  
HETATM  144  H49 UNL     1       2.404  -1.785  -5.930  1.00  0.00           H  
HETATM  145  H50 UNL     1       0.575  -2.849  -4.389  1.00  0.00           H  
HETATM  146  H51 UNL     1       1.274  -3.818  -6.527  1.00  0.00           H  
HETATM  147  H52 UNL     1       0.315  -4.997  -5.634  1.00  0.00           H  
HETATM  148  H53 UNL     1       3.351  -5.006  -5.588  1.00  0.00           H  
HETATM  149  H54 UNL     1       2.248  -6.260  -4.880  1.00  0.00           H  
HETATM  150  H55 UNL     1       3.891  -7.130  -8.052  1.00  0.00           H  
HETATM  151  H56 UNL     1       3.092  -8.215  -6.821  1.00  0.00           H  
HETATM  152  H57 UNL     1       1.301  -5.528  -3.258  1.00  0.00           H  
HETATM  153  H58 UNL     1       0.928  -5.428  -0.425  1.00  0.00           H  
HETATM  154  H59 UNL     1      -0.544  -6.353  -2.349  1.00  0.00           H  
HETATM  155  H60 UNL     1      -1.234  -6.598  -0.656  1.00  0.00           H  
HETATM  156  H61 UNL     1      -3.049  -5.308  -1.624  1.00  0.00           H  
HETATM  157  H62 UNL     1      -1.880  -4.487  -2.770  1.00  0.00           H  
HETATM  158  H63 UNL     1      -1.701  -2.764  -1.152  1.00  0.00           H  
HETATM  159  H64 UNL     1      -2.773  -3.691  -0.107  1.00  0.00           H  
HETATM  160  H65 UNL     1      -2.148  -2.515   1.323  1.00  0.00           H  
HETATM  161  H66 UNL     1      -1.422  -1.043   3.029  1.00  0.00           H  
HETATM  162  H67 UNL     1      -0.104  -1.255   1.864  1.00  0.00           H  
HETATM  163  H68 UNL     1       1.093  -2.841   3.234  1.00  0.00           H  
HETATM  164  H69 UNL     1      -0.232  -2.751   4.549  1.00  0.00           H  
HETATM  165  H70 UNL     1       1.499  -0.425   3.634  1.00  0.00           H  
HETATM  166  H71 UNL     1       0.223  -0.432   4.866  1.00  0.00           H  
HETATM  167  H72 UNL     1       2.431  -0.760   5.969  1.00  0.00           H  
HETATM  168  H73 UNL     1       1.261  -2.156   6.149  1.00  0.00           H  
HETATM  169  H74 UNL     1       3.404  -2.246   4.096  1.00  0.00           H  
HETATM  170  H75 UNL     1       2.793  -3.476   5.211  1.00  0.00           H  
HETATM  171  H76 UNL     1      -1.746  -3.957   3.978  1.00  0.00           H  
HETATM  172  H77 UNL     1      -4.453  -4.907   4.258  1.00  0.00           H  
HETATM  173  H78 UNL     1      -3.621  -2.406   5.646  1.00  0.00           H  
HETATM  174  H79 UNL     1      -4.285  -3.985   6.275  1.00  0.00           H  
HETATM  175  H80 UNL     1      -6.431  -3.181   6.479  1.00  0.00           H  
HETATM  176  H81 UNL     1      -5.678  -1.524   6.327  1.00  0.00           H  
HETATM  177  H82 UNL     1      -7.577  -2.487   4.604  1.00  0.00           H  
HETATM  178  H83 UNL     1      -6.281  -1.406   4.036  1.00  0.00           H  
HETATM  179  H84 UNL     1      -7.966  -2.805   1.828  1.00  0.00           H  
HETATM  180  H85 UNL     1      -7.977  -3.721  -0.112  1.00  0.00           H  
HETATM  181  H86 UNL     1      -6.682  -4.669   0.346  1.00  0.00           H  
HETATM  182  H87 UNL     1      -9.871  -4.231   2.108  1.00  0.00           H  
HETATM  183  H88 UNL     1      -9.025  -4.066   3.660  1.00  0.00           H  
HETATM  184  H89 UNL     1      -9.834  -6.278   3.329  1.00  0.00           H  
HETATM  185  H90 UNL     1      -8.075  -6.298   3.526  1.00  0.00           H  
HETATM  186  H91 UNL     1      -9.689  -6.585   0.895  1.00  0.00           H  
HETATM  187  H92 UNL     1      -7.898  -6.644   0.936  1.00  0.00           H  
HETATM  188  H93 UNL     1      -8.889  -8.529   2.815  1.00  0.00           H  
HETATM  189  H94 UNL     1     -10.175 -10.356   1.506  1.00  0.00           H  
HETATM  190  H95 UNL     1      -7.004  -8.513  -0.155  1.00  0.00           H  
HETATM  191  H96 UNL     1      -8.301  -8.941  -1.332  1.00  0.00           H  
HETATM  192  H97 UNL     1       6.336   7.902   3.203  1.00  0.00           H  
HETATM  193  H98 UNL     1       5.790   9.064   4.410  1.00  0.00           H  
CONECT    1    2   96   97   98
CONECT    2    3
CONECT    3    4   99  100
CONECT    4    5  101  102
CONECT    5    6   93  103
CONECT    6    7  104
CONECT    7    8    8    9
CONECT    9   10   14  105
CONECT   10   11  106  107
CONECT   11   12   13  108
CONECT   12  109  110  111
CONECT   13  112  113  114
CONECT   14   15  115
CONECT   15   16   16   17
CONECT   17   18  116  117
CONECT   18   19  118
CONECT   19   20   20   21
CONECT   21   22   29  119
CONECT   22   23  120  121
CONECT   23   24   24   28
CONECT   24   25  122
CONECT   25   26   26  123
CONECT   26   27  124
CONECT   27   28   28  125
CONECT   28  126
CONECT   29   30  127
CONECT   30   31   31   32
CONECT   32   33   40  128
CONECT   33   34  129  130
CONECT   34   35   35   39
CONECT   35   36  131
CONECT   36   37   37  132
CONECT   37   38  133
CONECT   38   39   39  134
CONECT   39  135
CONECT   40   41  136
CONECT   41   42   42   43
CONECT   43   44   49  137
CONECT   44   45  138  139
CONECT   45   46  140  141
CONECT   46   47   48   48
CONECT   47  142  143
CONECT   49   50  144
CONECT   50   51   51   52
CONECT   52   53   58  145
CONECT   53   54  146  147
CONECT   54   55  148  149
CONECT   55   56   57   57
CONECT   56  150  151
CONECT   58   59  152
CONECT   59   60   60   61
CONECT   61   62   65  153
CONECT   62   63  154  155
CONECT   63   64  156  157
CONECT   64   65  158  159
CONECT   65   66
CONECT   66   67   67   68
CONECT   68   69   74  160
CONECT   69   70  161  162
CONECT   70   71  163  164
CONECT   71   72  165  166
CONECT   72   73  167  168
CONECT   73  169  170
CONECT   74   75  171
CONECT   75   76   76   77
CONECT   77   78   81  172
CONECT   78   79  173  174
CONECT   79   80  175  176
CONECT   80   81  177  178
CONECT   81   82
CONECT   82   83   83   84
CONECT   84   85   86  179
CONECT   85  180  181
CONECT   86   87  182  183
CONECT   87   88  184  185
CONECT   88   89  186  187
CONECT   89   90  188
CONECT   90   91   91   92
CONECT   91  189
CONECT   92  190  191
CONECT   93   94   95   95
CONECT   94  192  193
END

HMDB0001897
     RDKit          3D
Substance P
193196  0  0  0  0  0  0  0  0999 V2000
    6.3525    2.8470    5.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    4.3098    6.1315 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    5.3790    5.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    6.6820    6.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    7.4986    5.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4294    6.8374    5.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    7.4277    4.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    8.5854    4.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    6.6259    4.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9770    7.1198    5.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    7.1111    6.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    7.8911    7.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    5.7618    7.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    6.7996    3.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    6.2146    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    5.5447    2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    6.3393    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    5.8578   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.3878   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    5.9606   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    4.1742   -2.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822    4.1487   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    2.9497   -3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.7527   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.6175   -3.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.6479   -5.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    1.8080   -5.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    2.9580   -4.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    3.9562   -3.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    2.8561   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.8618   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    2.7286   -4.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1479    3.6493   -4.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    3.5239   -2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    4.1324   -1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0781   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    3.4033   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    2.7843   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    2.8607   -2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    1.3506   -4.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
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 87185  1  0
 88186  1  0
 88187  1  0
 89188  1  0
 91189  1  0
 92190  1  0
 92191  1  0
 94192  1  0
 94193  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

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 Molecular Weight

1347.63

Monoisotopic Molecular Weight

1346.728146002

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

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	350.625	30932474
DeepCCS	[M-H]-	348.901	30932474
DeepCCS	[M-2H]-	382.933	30932474
DeepCCS	[M+Na]+	356.914	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 10V, Positive-QTOF	splash10-02wa-1319101010-209f8038eedc515a4d6f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 20V, Positive-QTOF	splash10-02ta-2729101110-7d4d3932d047407e1218	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 40V, Positive-QTOF	splash10-02mj-9835202000-3628a96e37d0d507d9c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 10V, Negative-QTOF	splash10-0f92-6079000000-c6a896a4135dad2d4620	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 20V, Negative-QTOF	splash10-0002-9133000000-514803d766a008324128	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 40V, Negative-QTOF	splash10-0002-9101000000-1af52acc0df0cbc52a65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 10V, Positive-QTOF	splash10-000t-0129000100-2f2b29bac4d06feba232	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 20V, Positive-QTOF	splash10-007o-7595010000-13664c74323543ccdd59	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 40V, Positive-QTOF	splash10-03k9-9320000120-1079eed36e2a21c18dea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 10V, Negative-QTOF	splash10-0udj-2049000000-4cebe1eb15b90be2040a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 20V, Negative-QTOF	splash10-002b-9025000000-5643582ce89021214629	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P 40V, Negative-QTOF	splash10-002g-9720010000-9e20245db6eb8a6287f3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0000036 +/- 0.0000018 uM	Adult (>18 years old)	Both	Normal	17123735	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.323-1.07 uM	Not Specified	Not Specified	Normal	8345822	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000007 +/- 0.0000006 uM	Adult (>18 years old)	Not Specified	Normal	6161319	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000141 +/- 0.0000142 uM	Newborn (0-30 days old)	Not Specified	Normal	6084371	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.022673 +/- 0.00834 uM	Not Specified	Not Specified	Normal	6084371	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0227 +/- 0.0083 uM	Not Specified	Not Specified	Normal	2581184	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00005 +/- 0.0000023 uM	Children (1-13 years old)	Not Specified	Normal	2581184	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000095 +/- 0.0000015 uM	Adult (>18 years old)	Not Specified	Normal	2581184	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000196 +/- 0.0000032 uM	Not Specified	Not Specified	Normal	2448729	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000144 +/- 0.0000042 uM	Not Specified	Not Specified	Normal	1381567	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000007425 +/- 0.00000007425 uM	Not Specified	Not Specified	Normal	7532633	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000008910 +/- 0.0000005940 uM	Not Specified	Not Specified	Normal	7532633	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000123 +/- 0.0000028 uM	Adult (>18 years old)	Not Specified	Normal	9413017	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002339 +/- 0.000001188 uM	Adult (>18 years old)	Not Specified	Normal	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002354 +/- 0.000001559 uM	Adult (>18 years old)	Not Specified	Normal	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002309 +/- 0.000001782 uM	Adult (>18 years old)	Not Specified	Normal	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000439 +/- 0.0000099 uM	Adult (>18 years old)	Not Specified	Normal	8945737	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0000049 +/- 0.0000027 uM	Adult (>18 years old)	Both	Migraine	17123735	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	1.37-16.3 uM	Not Specified	Not Specified	Cobalamin deficiency	8345822	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000864 +/- 0.0003576 uM	Newborn (0-30 days old)	Not Specified	Spina Bifida	6084371	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.15 uM	Not Specified	Not Specified	Spina Bifida	6084371	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00025 +/- 0.0000282 uM	Newborn (0-30 days old)	Not Specified	Premature	2581184	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	1.41e-4 +/- 1.42e-05 uM	Newborn (0-30 days old)	Not Specified	Full term newborn	2581184	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000361 +/- 0.0000027 uM	Not Specified	Not Specified	Fibromyalgia	2448729	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000401 +/- 0.0000027 uM	Adult (>18 years old)	Not Specified	Fibromyalgia	2448729	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000292 +/- 0.000005 uM	Not Specified	Not Specified	Fibromyalgia	2448729	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000351 +/- 0.0000032 uM	Not Specified	Not Specified	Fibromyalgia	2481742	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000192 +/- 0.0000067 uM	Not Specified	Not Specified	Sleep Apnea Syndrome	1381567	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000009653 +/- 0.0000008910 uM	Not Specified	Not Specified	Chronic headache	7532633	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000005198 +/- 0.0000003713 uM	Not Specified	Not Specified	Chronic headache	7532633	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000199 +/- 0.0000039 uM	Adult (>18 years old)	Not Specified	Term Pregnancy	9413017	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002176 +/- 0.000001188 uM	Adult (>18 years old)	Not Specified	Alzheimer's disease	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00003111 +/- 0.000002822 uM	Adult (>18 years old)	Not Specified	Alzheimer's disease	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002658 +/- 0.000002153 uM	Adult (>18 years old)	Not Specified	Non-Alzheimer dementias	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002562 +/- 0.0000009653 uM	Adult (>18 years old)	Not Specified	Neurological disorders without cognitive impairment	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002770 +/- 0.0000020000 uM	Adult (>18 years old)	Not Specified	Alzheimer's Disease	11314776	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000303 +/- 0.0000078 uM	Adult (>18 years old)	Not Specified	Narcolepsy	8945737	details
Urine	Detected and Quantified	0.0000098 +/- 0.0000036 umol/mmol creatinine	Adult (>18 years old)	Female	Malignant solid neoplasm	17156592	details
Urine	Detected and Quantified	0.000011 (0.0000005-0.000036) umol/mmol creatinine	Adult (>18 years old)	Both	Cisplatin containing chemotherapy	17156592	details

Associated Disorders and Diseases

Disease References

Migraine
Fusayasu E, Kowa H, Takeshima T, Nakaso K, Nakashima K: Increased plasma substance P and CGRP levels, and high ACE activity in migraineurs during headache-free periods. Pain. 2007 Apr;128(3):209-14. Epub 2006 Nov 22. [PubMed:17123735 ]
Vitamin B12 deficiency
Allen RH, Stabler SP, Savage DG, Lindenbaum J: Elevation of 2-methylcitric acid I and II levels in serum, urine, and cerebrospinal fluid of patients with cobalamin deficiency. Metabolism. 1993 Aug;42(8):978-88. [PubMed:8345822 ]
Spina Bifida
Tam PK, Lister J: Elevation of cerebrospinal fluid substance P concentrations in spina bifida. Z Kinderchir. 1984 Dec;39 Suppl 2:89-90. [PubMed:6084371 ]
Fibromyalgia
Vaeroy H, Helle R, Forre O, Kass E, Terenius L: Elevated CSF levels of substance P and high incidence of Raynaud phenomenon in patients with fibromyalgia: new features for diagnosis. Pain. 1988 Jan;32(1):21-6. [PubMed:2448729 ] Vaeroy H, Sakurada T, Forre O, Kass E, Terenius L: Modulation of pain in fibromyalgia (fibrositis syndrome): cerebrospinal fluid (CSF) investigation of pain related neuropeptides with special reference to calcitonin gene related peptide (CGRP). J Rheumatol Suppl. 1989 Nov;19:94-7. [PubMed:2481742 ]
Sleep apnea
Gislason T, Hedner J, Terenius L, Bisette G, Nemeroff CB: Substance P, thyrotropin-releasing hormone, and monoamine metabolites in cerebrospinal fluid in sleep apnea patients. Am Rev Respir Dis. 1992 Sep;146(3):784-6. [PubMed:1381567 ]
Alzheimer's disease
Rosler N, Wichart I, Jellinger KA: Clinical significance of neurobiochemical profiles in the lumbar cerebrospinal fluid of Alzheimer's disease patients. J Neural Transm (Vienna). 2001;108(2):231-46. [PubMed:11314776 ]
Narcolepsy
Strittmatter M, Isenberg E, Grauer MT, Hamann G, Schimrigk K: CSF substance P somatostatin and monoaminergic transmitter metabolites in patients with narcolepsy. Neurosci Lett. 1996 Nov 1;218(2):99-102. [PubMed:8945737 ]

Associated OMIM IDs

157300 (Migraine)
182940 (Spina Bifida)
104300 (Alzheimer's disease)
161400 (Narcolepsy)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000355

Good Scents ID

Not Available

References

Synthesis Reference

Egorova, S. V.; Akhrem, A. A. Synthesis of substance P. Vestsi Akademii Navuk BSSR, Seryya Khimichnykh Navuk (1989), (1), 46-51.

Material Safety Data Sheet (MSDS)

Not Available

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. [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. [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 ]
Sequence Information [Link]

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Lockridge O: Substance P hydrolysis by human serum cholinesterase. J Neurochem. 1982 Jul;39(1):106-10. [PubMed:6177830 ]

Enzyme Details

2. Prostaglandin G/H synthase 2

General function:: Involved in peroxidase activity
Specific function:: Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:: PTGS2
Uniprot ID:: P35354
Molecular weight:: 68995.625

References

Koon HW, Zhao D, Zhan Y, Rhee SH, Moyer MP, Pothoulakis C: Substance P stimulates cyclooxygenase-2 and prostaglandin E2 expression through JAK-STAT activation in human colonic epithelial cells. J Immunol. 2006 Apr 15;176(8):5050-9. [PubMed:16585602 ]
Sio SW, Ang SF, Lu J, Moochhala S, Bhatia M: Substance P upregulates cyclooxygenase-2 and prostaglandin E metabolite by activating ERK1/2 and NF-kappaB in a mouse model of burn-induced remote acute lung injury. J Immunol. 2010 Nov 15;185(10):6265-76. doi: 10.4049/jimmunol.1001739. Epub 2010 Oct 6. [PubMed:20926798 ]
Gallicchio M, Rosa AC, Benetti E, Collino M, Dianzani C, Fantozzi R: Substance P-induced cyclooxygenase-2 expression in human umbilical vein endothelial cells. Br J Pharmacol. 2006 Mar;147(6):681-9. [PubMed:16432508 ]

Enzyme Details

3. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Gobbetti A, Zerani M, Di Fiore MM, Botte V: Relationships among GnRH, substance P, prostaglandins, sex steroids and aromatase activity in the brain of the male lizard Podarcis sicula sicula during reproduction. J Reprod Fertil. 1994 Aug;101(3):523-9. [PubMed:7525952 ]

Enzyme Details

4. Substance-P receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is a receptor for the tachykinin neuropeptide substance P. It is probably associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is:substance P > substance K > neuromedin-K
Gene Name:: TACR1
Uniprot ID:: P25103
Molecular weight:: 46250.5

Showing metabocard for Substance P (HMDB0001897)

MOL for HMDB0001897 (Substance P)

3D MOL for HMDB0001897 (Substance P)

3D SDF for HMDB0001897 (Substance P)

3D-SDF for HMDB0001897 (Substance P)

PDB for HMDB0001897 (Substance P)

3D PDB for HMDB0001897 (Substance P)

SMILES for HMDB0001897 (Substance P)

INCHI for HMDB0001897 (Substance P)

Structure for HMDB0001897 (Substance P)

3D Structure for HMDB0001897 (Substance P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References