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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:54:53 UTC

Update Date

2021-09-26 23:01:06 UTC

HMDB ID

HMDB0249949

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-

Description

Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Substance p, 7-l-phenylalaninamide-8-de-l-phenylalanine-9-deglycine-10-de-l-leucine-11-de-l-methioninamide- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108552D          

 64 66  0  0  0  0            999 V2000
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   -1.5841   -2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -2.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  8 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 62 64  1  0  0  0  0
M  END

HMDB0249949
     RDKit          3D
Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-l...
130132  0  0  0  0  0  0  0  0999 V2000
    2.1867    4.8972    1.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.0918    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    4.1566    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.7147    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    2.2824    3.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.8476    3.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.0751    2.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -1.3391    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -1.7801    2.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -2.2338    1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -3.2776    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -4.1751    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696   -3.4400    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345   -1.9876    1.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273   -1.0375    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   -1.5060    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    0.3387    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    1.2775    1.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081    0.8295   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.0551   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -0.0427   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -0.8264   -3.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239   -1.0326   -3.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -1.9548   -5.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8054   -0.4101   -3.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.7420    2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.3914    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.0330    3.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.4963    4.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    2.7185    4.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    2.4521    3.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    1.0092    2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4808    1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -0.1373    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.6810    1.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    0.1887   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    1.2927   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.9577   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    3.0757   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    3.7520   -2.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    3.4010   -2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -0.7107    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -1.5090    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -0.6774   -0.7699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337   -1.5269   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4334   -0.8617   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430   -0.3362    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860    0.7813    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.0879    2.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    1.5414    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.1631   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477   -1.8971   -2.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -3.0622   -2.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0866   -3.7019   -3.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713   -3.5328   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9961   -2.1088   -3.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3292   -1.5277   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7132   -0.2169   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7804    0.5479   -3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4497   -0.0225   -4.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0621   -1.3558   -4.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -5.1336   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578   -5.9716   -4.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149   -5.6500   -2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    5.6619    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    4.8560    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    4.9443    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    6.1331    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    4.3843    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    4.4523    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    2.0665    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    2.6457    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    2.4722    3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    2.9611    3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.5623    4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    0.2879    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -3.0315    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.8047   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -3.8294    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -5.0792    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -4.4326    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027   -3.4770    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -3.5359    2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.4690    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.2347    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    1.2948    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    1.9198   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    0.7785    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4514   -0.9186   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112108552D          

 64 66  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0249949

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)

> <INCHI_KEY>
ZYHOMIXJFJTRKC-UHFFFAOYSA-N

> <FORMULA>
C41H66N14O9

> <MOLECULAR_WEIGHT>
899.068

> <EXACT_MASS>
898.513719761

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.32398562314486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-{6-amino-2-[(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl)formamido]hexanoyl}pyrrolidin-2-yl)formamido]-N-{3-carbamoyl-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]propyl}pentanediamide

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-6.327917741613254

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.197767120756325

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.790006145905227

> <JCHEM_PKA_STRONGEST_BASIC>
11.16468047562121

> <JCHEM_POLAR_SURFACE_AREA>
402.72999999999985

> <JCHEM_REFRACTIVITY>
231.77150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-{6-amino-2-[(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl)formamido]hexanoyl}pyrrolidin-2-yl)formamido]-N-{3-carbamoyl-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]propyl}pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249949
     RDKit          3D
Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-l...
130132  0  0  0  0  0  0  0  0999 V2000
    2.1867    4.8972    1.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.0918    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    4.1566    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.7147    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    2.2824    3.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.8476    3.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.435  -4.139   0.000  0.00  0.00           C+0
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HETATM   39  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.438  -8.264   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       5.128  -6.930   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.978  -2.929   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.748  -1.595   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       9.748  -4.263   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.288  -4.263   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.058  -2.929   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.598  -2.929   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.368  -1.595   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.598  -0.262   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      15.908  -1.595   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      12.058  -5.596   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.288  -6.930   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      13.598  -5.596   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      14.368  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.598  -8.264   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.368  -9.597   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.908  -9.597   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.678 -10.931   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.908 -12.265   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.368 -12.265   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.598 -10.931   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.908  -6.930   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.678  -5.596   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      16.678  -8.264   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8                                                            
CONECT   17    3   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   54   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0249949
HETATM    1  N1  UNL     1       2.187   4.897   1.689  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.436   5.092   2.359  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.461   4.157   1.762  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.043   2.715   1.880  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.806   2.282   3.326  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.409   0.848   3.406  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.398  -0.075   2.953  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.284  -1.339   2.388  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.068  -1.780   2.208  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.310  -2.234   1.985  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.924  -3.278   0.902  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.184  -4.175   1.015  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.170  -3.440   1.873  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.634  -1.988   1.605  1.00  0.00           N  
HETATM   15  C11 UNL     1       7.527  -1.038   1.110  1.00  0.00           C  
HETATM   16  O2  UNL     1       8.769  -1.506   1.040  1.00  0.00           O  
HETATM   17  C12 UNL     1       7.369   0.339   0.652  1.00  0.00           C  
HETATM   18  N4  UNL     1       7.257   1.278   1.759  1.00  0.00           N  
HETATM   19  C13 UNL     1       8.608   0.830  -0.089  1.00  0.00           C  
HETATM   20  C14 UNL     1       9.004   0.055  -1.288  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.007  -0.043  -2.393  1.00  0.00           C  
HETATM   22  N5  UNL     1       8.507  -0.826  -3.458  1.00  0.00           N  
HETATM   23  C16 UNL     1       9.624  -1.033  -3.964  1.00  0.00           C  
HETATM   24  N6  UNL     1       9.693  -1.955  -5.094  1.00  0.00           N  
HETATM   25  N7  UNL     1      10.805  -0.410  -3.497  1.00  0.00           N  
HETATM   26  C17 UNL     1       2.119   0.742   2.583  1.00  0.00           C  
HETATM   27  O3  UNL     1       2.225   0.391   1.404  1.00  0.00           O  
HETATM   28  N8  UNL     1       0.884   1.033   3.174  1.00  0.00           N  
HETATM   29  C18 UNL     1       0.762   1.496   4.601  1.00  0.00           C  
HETATM   30  C19 UNL     1      -0.119   2.718   4.375  1.00  0.00           C  
HETATM   31  C20 UNL     1      -0.895   2.452   3.082  1.00  0.00           C  
HETATM   32  C21 UNL     1      -0.491   1.009   2.810  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.914   0.481   1.529  1.00  0.00           C  
HETATM   34  O4  UNL     1      -0.178  -0.137   0.764  1.00  0.00           O  
HETATM   35  N9  UNL     1      -2.291   0.681   1.098  1.00  0.00           N  
HETATM   36  C23 UNL     1      -2.834   0.189  -0.122  1.00  0.00           C  
HETATM   37  C24 UNL     1      -3.066   1.293  -1.122  1.00  0.00           C  
HETATM   38  C25 UNL     1      -1.715   1.958  -1.379  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.820   3.076  -2.338  1.00  0.00           C  
HETATM   40  N10 UNL     1      -0.661   3.752  -2.750  1.00  0.00           N  
HETATM   41  O5  UNL     1      -2.960   3.401  -2.769  1.00  0.00           O  
HETATM   42  C27 UNL     1      -3.976  -0.711   0.086  1.00  0.00           C  
HETATM   43  O6  UNL     1      -3.882  -1.509   1.074  1.00  0.00           O  
HETATM   44  N11 UNL     1      -5.097  -0.677  -0.770  1.00  0.00           N  
HETATM   45  C28 UNL     1      -6.234  -1.527  -0.660  1.00  0.00           C  
HETATM   46  C29 UNL     1      -7.433  -0.862  -0.036  1.00  0.00           C  
HETATM   47  C30 UNL     1      -7.243  -0.336   1.342  1.00  0.00           C  
HETATM   48  C31 UNL     1      -6.286   0.781   1.453  1.00  0.00           C  
HETATM   49  N12 UNL     1      -5.459   1.088   2.527  1.00  0.00           N  
HETATM   50  O7  UNL     1      -6.244   1.541   0.417  1.00  0.00           O  
HETATM   51  C32 UNL     1      -6.600  -2.163  -1.948  1.00  0.00           C  
HETATM   52  O8  UNL     1      -5.948  -1.897  -2.980  1.00  0.00           O  
HETATM   53  N13 UNL     1      -7.675  -3.062  -2.017  1.00  0.00           N  
HETATM   54  C33 UNL     1      -8.087  -3.702  -3.270  1.00  0.00           C  
HETATM   55  C34 UNL     1      -9.571  -3.533  -3.398  1.00  0.00           C  
HETATM   56  C35 UNL     1      -9.996  -2.109  -3.413  1.00  0.00           C  
HETATM   57  C36 UNL     1     -10.329  -1.528  -2.202  1.00  0.00           C  
HETATM   58  C37 UNL     1     -10.713  -0.217  -2.187  1.00  0.00           C  
HETATM   59  C38 UNL     1     -10.780   0.548  -3.348  1.00  0.00           C  
HETATM   60  C39 UNL     1     -10.450  -0.022  -4.563  1.00  0.00           C  
HETATM   61  C40 UNL     1     -10.062  -1.356  -4.551  1.00  0.00           C  
HETATM   62  C41 UNL     1      -7.762  -5.134  -3.224  1.00  0.00           C  
HETATM   63  N14 UNL     1      -8.058  -5.972  -4.321  1.00  0.00           N  
HETATM   64  O9  UNL     1      -7.215  -5.650  -2.214  1.00  0.00           O  
HETATM   65  H1  UNL     1       1.545   5.662   1.958  1.00  0.00           H  
HETATM   66  H2  UNL     1       2.281   4.856   0.669  1.00  0.00           H  
HETATM   67  H3  UNL     1       3.377   4.944   3.438  1.00  0.00           H  
HETATM   68  H4  UNL     1       3.801   6.133   2.121  1.00  0.00           H  
HETATM   69  H5  UNL     1       5.443   4.384   2.213  1.00  0.00           H  
HETATM   70  H6  UNL     1       4.550   4.452   0.686  1.00  0.00           H  
HETATM   71  H7  UNL     1       4.709   2.066   1.328  1.00  0.00           H  
HETATM   72  H8  UNL     1       3.048   2.646   1.361  1.00  0.00           H  
HETATM   73  H9  UNL     1       4.786   2.472   3.832  1.00  0.00           H  
HETATM   74  H10 UNL     1       3.084   2.961   3.788  1.00  0.00           H  
HETATM   75  H11 UNL     1       3.021   0.562   4.408  1.00  0.00           H  
HETATM   76  H12 UNL     1       5.406   0.288   3.131  1.00  0.00           H  
HETATM   77  H13 UNL     1       5.395  -3.031   2.904  1.00  0.00           H  
HETATM   78  H14 UNL     1       4.936  -2.805  -0.095  1.00  0.00           H  
HETATM   79  H15 UNL     1       4.025  -3.829   1.162  1.00  0.00           H  
HETATM   80  H16 UNL     1       5.852  -5.079   1.563  1.00  0.00           H  
HETATM   81  H17 UNL     1       6.548  -4.433   0.022  1.00  0.00           H  
HETATM   82  H18 UNL     1       8.203  -3.477   1.599  1.00  0.00           H  
HETATM   83  H19 UNL     1       7.026  -3.536   2.950  1.00  0.00           H  
HETATM   84  H20 UNL     1       6.460   0.469   0.035  1.00  0.00           H  
HETATM   85  H21 UNL     1       7.269   2.235   1.287  1.00  0.00           H  
HETATM   86  H22 UNL     1       8.130   1.295   2.341  1.00  0.00           H  
HETATM   87  H23 UNL     1       8.454   1.920  -0.307  1.00  0.00           H  
HETATM   88  H24 UNL     1       9.444   0.779   0.641  1.00  0.00           H  
HETATM   89  H25 UNL     1       9.872   0.651  -1.730  1.00  0.00           H  
HETATM   90  H26 UNL     1       9.451  -0.919  -1.060  1.00  0.00           H  
HETATM   91  H27 UNL     1       7.056  -0.542  -2.055  1.00  0.00           H  
HETATM   92  H28 UNL     1       7.766   0.993  -2.770  1.00  0.00           H  
HETATM   93  H29 UNL     1       8.871  -2.184  -5.664  1.00  0.00           H  
HETATM   94  H30 UNL     1      10.620  -2.373  -5.299  1.00  0.00           H  
HETATM   95  H31 UNL     1      11.053   0.516  -3.887  1.00  0.00           H  
HETATM   96  H32 UNL     1      11.376  -0.925  -2.776  1.00  0.00           H  
HETATM   97  H33 UNL     1       0.194   0.699   5.084  1.00  0.00           H  
HETATM   98  H34 UNL     1       1.679   1.707   5.082  1.00  0.00           H  
HETATM   99  H35 UNL     1      -0.832   2.794   5.203  1.00  0.00           H  
HETATM  100  H36 UNL     1       0.516   3.609   4.219  1.00  0.00           H  
HETATM  101  H37 UNL     1      -1.980   2.536   3.210  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.602   3.136   2.273  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.007   0.427   3.659  1.00  0.00           H  
HETATM  104  H40 UNL     1      -2.883   1.218   1.730  1.00  0.00           H  
HETATM  105  H41 UNL     1      -2.041  -0.468  -0.625  1.00  0.00           H  
HETATM  106  H42 UNL     1      -3.437   0.877  -2.098  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.768   2.068  -0.803  1.00  0.00           H  
HETATM  108  H44 UNL     1      -0.996   1.171  -1.639  1.00  0.00           H  
HETATM  109  H45 UNL     1      -1.327   2.402  -0.411  1.00  0.00           H  
HETATM  110  H46 UNL     1      -0.737   4.592  -3.343  1.00  0.00           H  
HETATM  111  H47 UNL     1       0.270   3.420  -2.470  1.00  0.00           H  
HETATM  112  H48 UNL     1      -5.105   0.008  -1.552  1.00  0.00           H  
HETATM  113  H49 UNL     1      -5.943  -2.337   0.081  1.00  0.00           H  
HETATM  114  H50 UNL     1      -7.781   0.007  -0.683  1.00  0.00           H  
HETATM  115  H51 UNL     1      -8.322  -1.538  -0.022  1.00  0.00           H  
HETATM  116  H52 UNL     1      -6.892  -1.141   2.056  1.00  0.00           H  
HETATM  117  H53 UNL     1      -8.201   0.039   1.780  1.00  0.00           H  
HETATM  118  H54 UNL     1      -5.233   2.104   2.736  1.00  0.00           H  
HETATM  119  H55 UNL     1      -5.057   0.331   3.121  1.00  0.00           H  
HETATM  120  H56 UNL     1      -8.199  -3.283  -1.133  1.00  0.00           H  
HETATM  121  H57 UNL     1      -7.577  -3.254  -4.142  1.00  0.00           H  
HETATM  122  H58 UNL     1      -9.934  -4.017  -4.329  1.00  0.00           H  
HETATM  123  H59 UNL     1     -10.087  -4.006  -2.568  1.00  0.00           H  
HETATM  124  H60 UNL     1     -10.279  -2.131  -1.285  1.00  0.00           H  
HETATM  125  H61 UNL     1     -10.972   0.238  -1.234  1.00  0.00           H  
HETATM  126  H62 UNL     1     -11.097   1.578  -3.245  1.00  0.00           H  
HETATM  127  H63 UNL     1     -10.498   0.555  -5.463  1.00  0.00           H  
HETATM  128  H64 UNL     1      -9.810  -1.778  -5.536  1.00  0.00           H  
HETATM  129  H65 UNL     1      -8.552  -6.869  -4.149  1.00  0.00           H  
HETATM  130  H66 UNL     1      -7.800  -5.741  -5.304  1.00  0.00           H  
CONECT    1    2   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   26   75
CONECT    7    8   76
CONECT    8    9    9   10
CONECT   10   11   14   77
CONECT   11   12   78   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   19   84
CONECT   18   85   86
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   93   94
CONECT   25   95   96
CONECT   26   27   27   28
CONECT   28   29   32
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103
CONECT   33   34   34   35
CONECT   35   36  104
CONECT   36   37   42  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40   41   41
CONECT   40  110  111
CONECT   42   43   43   44
CONECT   44   45  112
CONECT   45   46   51  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49   50   50
CONECT   49  118  119
CONECT   51   52   52   53
CONECT   53   54  120
CONECT   54   55   62  121
CONECT   55   56  122  123
CONECT   56   57   57   61
CONECT   57   58  124
CONECT   58   59   59  125
CONECT   59   60  126
CONECT   60   61   61  127
CONECT   61  128
CONECT   62   63   64   64
CONECT   63  129  130
END

HMDB0249949
     RDKit          3D
Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-l...
130132  0  0  0  0  0  0  0  0999 V2000
    2.1867    4.8972    1.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.0918    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    4.1566    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.7147    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    2.2824    3.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.8476    3.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.0751    2.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -1.3391    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₆₆N₁₄O₉

Average Molecular Weight

899.068

Monoisotopic Molecular Weight

898.513719761

IUPAC Name

2-[(1-{6-amino-2-[(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl)formamido]hexanoyl}pyrrolidin-2-yl)formamido]-N-{3-carbamoyl-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]propyl}pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)

InChI Key

ZYHOMIXJFJTRKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Glutamine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Organic 1,3-dipolar compound
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Primary amine
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-6.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	11.16	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	402.73 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	231.77 m³·mol⁻¹	ChemAxon
Polarizability	93.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	278.344	30932474
DeepCCS	[M-H]-	276.212	30932474
DeepCCS	[M-2H]-	310.051	30932474
DeepCCS	[M+Na]+	284.269	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7715 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	760.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	390.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	406.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1829.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	877.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	165.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	898.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	977.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1491.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	462.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-	NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O	5740.7	Standard polar	33892256
Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-	NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O	5678.0	Standard non polar	33892256
Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-	NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O	8474.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- 10V, Positive-QTOF	splash10-0002-0000000090-b64e4c9d633508f48258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- 20V, Positive-QTOF	splash10-007k-1100000090-fea7ecfd88a0f43fb627	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- 40V, Positive-QTOF	splash10-00dj-9630210110-eb4cf1809b0db705d907	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- 10V, Negative-QTOF	splash10-0002-0000080090-11920e6c9d65be0eb63e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- 20V, Negative-QTOF	splash10-0006-4010033390-b04b2fce942bbdd72862	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- 40V, Negative-QTOF	splash10-0006-9541251120-871192d279c5292c5715	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11570212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23510785

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide- (HMDB0249949)

MOL for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

3D MOL for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

3D SDF for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

3D-SDF for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

PDB for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

3D PDB for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

SMILES for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

INCHI for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

Structure for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

3D Structure for HMDB0249949 (Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra