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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:13:00 UTC

Update Date

2022-11-23 22:11:27 UTC

HMDB ID

HMDB0246180

Secondary Accession Numbers

None

Metabolite Identification

Common Name

H-Pyr-His(1-Me)-Pro-NH2

Description

H-Pyr-His(1-Me)-Pro-NH2 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 a small amount of articles have been published on H-Pyr-His(1-Me)-Pro-NH2. This compound has been identified in human blood as reported by (PMID: 31557052 ). H-pyr-his(1-me)-pro-nh2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically H-Pyr-His(1-Me)-Pro-NH2 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


  Mrv1652309112101132D          

 27 29  0  0  0  0            999 V2000
    0.9254    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -5.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -4.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0246180
     RDKit          3D
(His(1-ME)2)-trh
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.3098    4.4652   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.1897   -1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.0683   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    1.1159   -1.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.6310   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    1.0250    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.4273    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -1.2218    0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.2499    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.4898    2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -3.0907    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.1738   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -2.4010    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -3.8585    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -4.7197    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -4.0725    1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.6250    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3734   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -0.0860    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.7707    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.5909    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.5522    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.2592    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.0798   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.5621   -2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.0681   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    2.9526   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    5.2732   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    4.7156   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    4.4533   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    2.0088   -3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.5662    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.0574    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.7991    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.0029   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -3.5915   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -2.5399   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.1252   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -1.8784    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -2.1691    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -4.8391    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.4821    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.8437    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.4447    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.3931    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.6078    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.0781    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -1.3289    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.0782   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.4789   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    3.6925    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  2  0
 27  2  1  0
 16 11  1  0
 23 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
M  END


  Mrv1652309112101132D          

 27 29  0  0  0  0            999 V2000
    0.9254    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -5.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -4.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246180

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(N)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O4/c1-22-8-10(19-9-22)7-12(21-16(26)11-4-5-14(24)20-11)17(27)23-6-2-3-13(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,20,24)(H,21,26)

> <INCHI_KEY>
SFHRGIWZPBPAKE-UHFFFAOYSA-N

> <FORMULA>
C17H24N6O4

> <MOLECULAR_WEIGHT>
376.417

> <EXACT_MASS>
376.185903277

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.909455910285836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(1-methyl-1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.705628901

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.151639362374675

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.203907619142528

> <JCHEM_PKA_STRONGEST_BASIC>
6.3845098013581945

> <JCHEM_POLAR_SURFACE_AREA>
139.42

> <JCHEM_REFRACTIVITY>
94.08659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(1-methylimidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246180
     RDKit          3D
(His(1-ME)2)-trh
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.3098    4.4652   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.1897   -1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.0683   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    1.1159   -1.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.6310   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    1.0250    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.4273    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -1.2218    0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.2499    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.4898    2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -3.0907    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.1738   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -2.4010    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -3.8585    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -4.7197    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -4.0725    1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.6250    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3734   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -0.0860    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.7707    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.5909    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.5522    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.2592    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.0798   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.5621   -2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.0681   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    2.9526   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    5.2732   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    4.7156   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    4.4533   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    2.0088   -3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.5662    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.0574    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.7991    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.0029   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -3.5915   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -2.5399   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.1252   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -1.8784    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -2.1691    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -4.8391    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.4821    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.8437    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.4447    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.3931    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.6078    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.0781    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -1.3289    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.0782   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.4789   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    3.6925    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  2  0
 27  2  1  0
 16 11  1  0
 23 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
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       1.727   1.376   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.822   0.130   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.298  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.052  -2.240   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.194  -1.334   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.718   0.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.386  -6.090   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.720  -6.860   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.052  -6.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.355  -6.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.385  -7.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.615  -8.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.109  -8.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.036  -9.422   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.716 -10.928   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.500  -8.946   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.720  -3.780   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.053  -6.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.054  -1.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.824  -3.262   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.356  -3.422   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.794  -4.406   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0246180
HETATM    1  C1  UNL     1      -1.310   4.465  -2.506  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.965   3.190  -1.902  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.662   2.068  -2.543  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.405   1.116  -1.646  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.544   1.631  -0.424  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.379   1.025   0.906  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.021  -0.427   0.857  1.00  0.00           C  
HETATM    8  N3  UNL     1      -0.978  -1.222   0.161  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.687  -2.250   0.787  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.441  -2.490   2.008  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.711  -3.091   0.140  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.872  -2.174  -0.268  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.880  -2.401   0.853  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.675  -3.859   1.124  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.574  -4.720   1.406  1.00  0.00           O  
HETATM   16  N4  UNL     1      -3.278  -4.072   1.002  1.00  0.00           N  
HETATM   17  C11 UNL     1       1.332  -0.625   0.240  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.378  -1.373  -0.803  1.00  0.00           O  
HETATM   19  N5  UNL     1       2.564  -0.086   0.660  1.00  0.00           N  
HETATM   20  C12 UNL     1       2.722   0.771   1.825  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.174   0.591   2.246  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.841   0.552   0.888  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.872  -0.259   0.065  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.925   0.080  -1.362  1.00  0.00           C  
HETATM   25  N6  UNL     1       2.810   0.562  -2.091  1.00  0.00           N  
HETATM   26  O4  UNL     1       5.020  -0.068  -1.960  1.00  0.00           O  
HETATM   27  C17 UNL     1      -0.901   2.953  -0.597  1.00  0.00           C  
HETATM   28  H1  UNL     1      -1.249   5.273  -1.744  1.00  0.00           H  
HETATM   29  H2  UNL     1      -0.658   4.716  -3.362  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.350   4.453  -2.882  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.646   2.009  -3.632  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.277   1.566   1.590  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.404   1.057   1.381  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.061  -0.799   1.899  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.161  -1.003  -0.846  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.281  -3.592  -0.761  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.334  -2.540  -1.194  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.532  -1.125  -0.309  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.572  -1.878   1.794  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.903  -2.169   0.558  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.764  -4.839   1.480  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.080   0.482   2.674  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.632   1.844   1.565  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.520   1.445   2.863  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.337  -0.393   2.730  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.916   1.608   0.514  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.852   0.078   0.928  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.146  -1.329   0.242  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.377   0.078  -2.907  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.359   1.479  -1.812  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.101   3.692   0.165  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4    4   31
CONECT    4    5
CONECT    5    6   27   27
CONECT    6    7   32   33
CONECT    7    8   17   34
CONECT    8    9   35
CONECT    9   10   10   11
CONECT   11   12   16   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   15   16
CONECT   16   41
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48
CONECT   24   25   26   26
CONECT   25   49   50
CONECT   27   51
END

HMDB0246180
     RDKit          3D
(His(1-ME)2)-trh
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.3098    4.4652   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.1897   -1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.0683   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    1.1159   -1.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.6310   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    1.0250    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.4273    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -1.2218    0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.2499    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.4898    2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -3.0907    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.1738   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -2.4010    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -3.8585    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -4.7197    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -4.0725    1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.6250    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3734   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -0.0860    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.7707    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.5909    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.5522    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.2592    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.0798   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.5621   -2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.0681   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    2.9526   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    5.2732   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    4.7156   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    4.4533   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    2.0088   -3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.5662    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.0574    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.7991    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.0029   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -3.5915   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -2.5399   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.1252   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -1.8784    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -2.1691    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -4.8391    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.4821    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.8437    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.4447    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.3931    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.6078    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.0781    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -1.3289    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.0782   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.4789   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    3.6925    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  2  0
 27  2  1  0
 16 11  1  0
 23 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄N₆O₄

Average Molecular Weight

376.417

Monoisotopic Molecular Weight

376.185903277

IUPAC Name

1-[3-(1-methyl-1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

Traditional Name

1-[3-(1-methylimidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(N)=O)=C1

InChI Identifier

InChI=1S/C17H24N6O4/c1-22-8-10(19-9-22)7-12(21-16(26)11-4-5-14(24)20-11)17(27)23-6-2-3-13(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,20,24)(H,21,26)

InChI Key

SFHRGIWZPBPAKE-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
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
N-substituted imidazole
2-pyrrolidone
Pyrrolidone
Imidazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Carboxamide group
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
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	-1.5	ALOGPS
logP	-2.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.2	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.09 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	192.402	30932474
DeepCCS	[M-H]-	190.044	30932474
DeepCCS	[M-2H]-	223.771	30932474
DeepCCS	[M+Na]+	199.097	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2467 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	548.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	259.0 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	283.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	936.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	573.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	65.4 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	754.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	545.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	751.5 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	305.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(His(1-ME)2)-trh	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(N)=O)=C1	3910.0	Standard polar	33892256
(His(1-ME)2)-trh	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(N)=O)=C1	3138.0	Standard non polar	33892256
(His(1-ME)2)-trh	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(N)=O)=C1	3747.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(His(1-ME)2)-trh,1TMS,isomer #1	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)=C1	3596.1	Semi standard non polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #1	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)=C1	3352.5	Standard non polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #1	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)=C1	5773.3	Standard polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3581.9	Semi standard non polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3271.5	Standard non polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	5909.4	Standard polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)=C1	3403.8	Semi standard non polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)=C1	3270.6	Standard non polar	33892256
(His(1-ME)2)-trh,1TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)=C1	5720.8	Standard polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3497.2	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3368.6	Standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	5330.7	Standard polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #2	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)=C1	3375.7	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #2	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)=C1	3381.2	Standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #2	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)=C1	5072.8	Standard polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3618.5	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3429.6	Standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	5359.9	Standard polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #4	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3326.1	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #4	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3275.1	Standard non polar	33892256
(His(1-ME)2)-trh,2TMS,isomer #4	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	5390.4	Standard polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3537.7	Semi standard non polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3443.7	Standard non polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	4874.8	Standard polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3301.8	Semi standard non polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3381.5	Standard non polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	4640.8	Standard polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3429.1	Semi standard non polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3467.2	Standard non polar	33892256
(His(1-ME)2)-trh,3TMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	4687.1	Standard polar	33892256
(His(1-ME)2)-trh,4TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3409.8	Semi standard non polar	33892256
(His(1-ME)2)-trh,4TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3471.1	Standard non polar	33892256
(His(1-ME)2)-trh,4TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	4284.6	Standard polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #1	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)=C1	3862.4	Semi standard non polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #1	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)=C1	3555.1	Standard non polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #1	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)=C1	5631.7	Standard polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3810.8	Semi standard non polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3482.1	Standard non polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	5801.1	Standard polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)=C1	3722.8	Semi standard non polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)=C1	3482.1	Standard non polar	33892256
(His(1-ME)2)-trh,1TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)=C1	5670.8	Standard polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3977.4	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3748.1	Standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	5151.1	Standard polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #2	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)=C1	3907.3	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #2	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)=C1	3763.6	Standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #2	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)=C1	4989.3	Standard polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4038.3	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3801.3	Standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5213.6	Standard polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #4	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3860.0	Semi standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #4	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3672.6	Standard non polar	33892256
(His(1-ME)2)-trh,2TBDMS,isomer #4	CN1C=NC(CC(C(=O)N2CCCC2C(N)=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5258.9	Standard polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	4201.1	Semi standard non polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3959.1	Standard non polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	4750.7	Standard polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4021.0	Semi standard non polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3911.6	Standard non polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4631.8	Standard polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4155.6	Semi standard non polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3984.4	Standard non polar	33892256
(His(1-ME)2)-trh,3TBDMS,isomer #3	CN1C=NC(CC(NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4633.6	Standard polar	33892256
(His(1-ME)2)-trh,4TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4313.2	Semi standard non polar	33892256
(His(1-ME)2)-trh,4TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4121.4	Standard non polar	33892256
(His(1-ME)2)-trh,4TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4354.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9122000000-fe4a61415c6ca0f0ccbc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 10V, Positive-QTOF	splash10-004i-0009000000-60a55432d78060a220a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 20V, Positive-QTOF	splash10-004i-2129000000-312a29779243faa32b7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 40V, Positive-QTOF	splash10-00di-7932000000-0291eb9101e0b28205b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 10V, Negative-QTOF	splash10-004i-0009000000-b6ebdaa84abd4d9f7db8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 20V, Negative-QTOF	splash10-002f-9455000000-5533d2c20414298185e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - H-Pyr-His(1-Me)-Pro-NH2 40V, Negative-QTOF	splash10-0006-9400000000-5f188336fa2076ba649c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14306360

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 H-Pyr-His(1-Me)-Pro-NH2 (HMDB0246180)

MOL for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

3D MOL for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

3D SDF for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

3D-SDF for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

PDB for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

3D PDB for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

SMILES for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

INCHI for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

Structure for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

3D Structure for HMDB0246180 (H-Pyr-His(1-Me)-Pro-NH2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra