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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:11:28 UTC

Update Date

2021-09-26 23:05:59 UTC

HMDB ID

HMDB0253021

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoleucyl-prolyl-proline

Description

Isoleucyl-prolyl-proline, also known as ipp peptide or isoleucine-proline-proline, 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 significant number of articles have been published on Isoleucyl-prolyl-proline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoleucyl-prolyl-proline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoleucyl-prolyl-proline 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

HMDB0253021
     RDKit          3D
Isoleucyl-prolyl-proline
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.5548   -0.3250    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.0415    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.0530   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.1904   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    0.5920    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.5789    1.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    0.6488    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    1.6990    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4448   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -1.7336   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -2.6863   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -1.8249   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.4616   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.1199    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.0228    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    0.0916    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.4122    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    0.3002    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -0.4851   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    0.0703   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    1.4436   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    2.4907   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938    1.5875   -2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -1.0888    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -0.5790    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.3332    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.7239    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    1.4166   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    2.1103   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -0.8665   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.5700   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.2567   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.4204    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.5171    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.4282    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.0210    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.7464   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.7449    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -3.6404   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -1.8478   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -2.2277   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.2846   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.4468    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -0.3089    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    1.2986    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.2234    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.5566   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -0.2611   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -0.5015   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.2192   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13  9  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
M  END


  Mrv1652309112113112D          

 23 24  0  0  0  0            999 V2000
    0.8237   -3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -4.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -4.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -3.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -3.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -5.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059   -4.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608   -5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -7.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -6.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -2.7137    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 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
  5 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253021

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O4/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23/h10-13H,3-9,17H2,1-2H3,(H,22,23)

> <INCHI_KEY>
FQYQMFCIJNWDQZ-UHFFFAOYSA-N

> <FORMULA>
C16H27N3O4

> <MOLECULAR_WEIGHT>
325.409

> <EXACT_MASS>
325.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41307046303032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-2.0391430515755564

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4366199939603175

> <JCHEM_PKA_STRONGEST_BASIC>
8.19852857606994

> <JCHEM_POLAR_SURFACE_AREA>
103.94

> <JCHEM_REFRACTIVITY>
84.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253021
     RDKit          3D
Isoleucyl-prolyl-proline
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.5548   -0.3250    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.0415    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.0530   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.1904   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    0.5920    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.5789    1.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    0.6488    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    1.6990    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4448   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -1.7336   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -2.6863   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -1.8249   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.4616   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.1199    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.0228    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    0.0916    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.4122    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    0.3002    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -0.4851   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    0.0703   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    1.4436   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    2.4907   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938    1.5875   -2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -1.0888    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -0.5790    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.3332    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.7239    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    1.4166   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    2.1103   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -0.8665   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.5700   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.2567   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.4204    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.5171    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.4282    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.0210    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.7464   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.7449    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -3.6404   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -1.8478   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -2.2277   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.2846   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.4468    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -0.3089    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    1.2986    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.2234    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.5566   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -0.2611   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -0.5015   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.2192   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13  9  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  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       1.538  -7.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.871  -6.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.205  -7.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.205  -8.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.539  -6.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.872  -7.376   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.872  -8.916   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.206  -6.606   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.367  -5.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.873  -4.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.643  -6.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.613  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.933  -8.738   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.789  -9.769   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      11.398  -9.214   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.644  -8.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.889  -9.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.414 -10.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.874 -10.679   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.968 -11.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.595 -13.332   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.437 -11.764   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       5.539  -5.066   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    5                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0253021
HETATM    1  C1  UNL     1       5.555  -0.325   0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.083   1.041   0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.660   1.053  -0.270  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.673   0.190  -1.490  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.711   0.592   0.822  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.907   1.579   1.905  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.291   0.649   0.427  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.641   1.699   0.657  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.662  -0.445  -0.193  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.272  -1.734  -0.503  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.054  -2.686  -0.387  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.949  -1.825  -1.153  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.724  -0.462  -0.616  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.629  -0.120   0.515  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.089  -0.023   1.650  1.00  0.00           O  
HETATM   16  N3  UNL     1      -3.007   0.092   0.375  1.00  0.00           N  
HETATM   17  C12 UNL     1      -3.884   0.412   1.513  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.292   0.300   1.041  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.190  -0.485  -0.247  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.871   0.070  -0.798  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.179   1.444  -1.266  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.751   2.491  -0.720  1.00  0.00           O  
HETATM   23  O4  UNL     1      -4.994   1.588  -2.377  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.792  -1.089   0.519  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.520  -0.579   0.132  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.826  -0.333   1.745  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.106   1.724   1.157  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.725   1.417  -0.553  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.433   2.110  -0.490  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.881  -0.866  -1.290  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.522   0.570  -2.138  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.713   0.257  -2.041  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.977  -0.420   1.160  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.657   2.517   1.482  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.260   1.428   2.685  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.076  -2.021   0.169  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.549  -1.746  -1.576  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.297  -2.745   0.650  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.252  -3.640  -0.875  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.601  -1.848  -2.215  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.976  -2.228  -1.041  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.922   0.285  -1.414  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.642   1.447   1.896  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.731  -0.309   2.341  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.754   1.299   0.876  1.00  0.00           H  
HETATM   46  H23 UNL     1      -5.949  -0.223   1.779  1.00  0.00           H  
HETATM   47  H24 UNL     1      -5.095  -1.557  -0.016  1.00  0.00           H  
HETATM   48  H25 UNL     1      -6.020  -0.261  -0.949  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.480  -0.502  -1.637  1.00  0.00           H  
HETATM   50  H27 UNL     1      -5.769   2.219  -2.447  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    5   29
CONECT    4   30   31   32
CONECT    5    6    7   33
CONECT    6   34   35
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42
CONECT   14   15   15   16
CONECT   16   17   20
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49
CONECT   21   22   22   23
CONECT   23   50
END

HMDB0253021
     RDKit          3D
Isoleucyl-prolyl-proline
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.5548   -0.3250    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.0415    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.0530   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.1904   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    0.5920    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.5789    1.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    0.6488    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    1.6990    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4448   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -1.7336   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -2.6863   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -1.8249   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.4616   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.1199    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.0228    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    0.0916    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.4122    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    0.3002    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -0.4851   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    0.0703   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    1.4436   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    2.4907   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938    1.5875   -2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -1.0888    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -0.5790    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.3332    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.7239    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    1.4166   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    2.1103   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -0.8665   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.5700   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.2567   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.4204    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.5171    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.4282    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.0210    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.7464   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.7449    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -3.6404   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -1.8478   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -2.2277   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.2846   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.4468    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -0.3089    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    1.2986    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.2234    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.5566   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -0.2611   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -0.5015   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.2192   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13  9  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
IPP peptide	MeSH
Isoleucine-proline-proline	MeSH

Chemical Formula

C₁₆H₂₇N₃O₄

Average Molecular Weight

325.409

Monoisotopic Molecular Weight

325.200156361

IUPAC Name

1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C16H27N3O4/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23/h10-13H,3-9,17H2,1-2H3,(H,22,23)

InChI Key

FQYQMFCIJNWDQZ-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
Isoleucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.15	ALOGPS
logP	-2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.07 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.592	30932474
DeepCCS	[M-H]-	180.234	30932474
DeepCCS	[M-2H]-	213.12	30932474
DeepCCS	[M+Na]+	188.685	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0977 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1189.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.5 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	324.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	692.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	659.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	266.1 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	991.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	411.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	480.5 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	142.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-prolyl-proline	CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O	3323.9	Standard polar	33892256
Isoleucyl-prolyl-proline	CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O	2520.1	Standard non polar	33892256
Isoleucyl-prolyl-proline	CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O	2658.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-prolyl-proline,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2674.4	Semi standard non polar	33892256
Isoleucyl-prolyl-proline,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2654.6	Standard non polar	33892256
Isoleucyl-prolyl-proline,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3384.8	Standard polar	33892256
Isoleucyl-prolyl-proline,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2823.1	Semi standard non polar	33892256
Isoleucyl-prolyl-proline,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2739.3	Standard non polar	33892256
Isoleucyl-prolyl-proline,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3596.9	Standard polar	33892256
Isoleucyl-prolyl-proline,3TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2816.3	Semi standard non polar	33892256
Isoleucyl-prolyl-proline,3TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2765.8	Standard non polar	33892256
Isoleucyl-prolyl-proline,3TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3212.0	Standard polar	33892256
Isoleucyl-prolyl-proline,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3145.0	Semi standard non polar	33892256
Isoleucyl-prolyl-proline,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3042.4	Standard non polar	33892256
Isoleucyl-prolyl-proline,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3505.9	Standard polar	33892256
Isoleucyl-prolyl-proline,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.5	Semi standard non polar	33892256
Isoleucyl-prolyl-proline,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3122.9	Standard non polar	33892256
Isoleucyl-prolyl-proline,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.9	Standard polar	33892256
Isoleucyl-prolyl-proline,3TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3460.8	Semi standard non polar	33892256
Isoleucyl-prolyl-proline,3TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.1	Standard non polar	33892256
Isoleucyl-prolyl-proline,3TBDMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-prolyl-proline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-9760000000-6f7caaa444b72f12971c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-prolyl-proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-prolyl-proline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-prolyl-proline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-prolyl-proline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-prolyl-proline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Isoleucyl-prolyl-proline 10V, Positive-QTOF	splash10-004i-0139000000-2a1e523bed976cfc4557	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-prolyl-proline 20V, Positive-QTOF	splash10-02ft-9841000000-052e014baf36e31fa9cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-prolyl-proline 40V, Positive-QTOF	splash10-00di-9000000000-01f1fa37eac502bf691e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-prolyl-proline 10V, Negative-QTOF	splash10-00di-0009000000-bd11244b000d4df05856	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-prolyl-proline 20V, Negative-QTOF	splash10-03k9-4926000000-78015c35c395ecbef285	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-prolyl-proline 40V, Negative-QTOF	splash10-03dj-8900000000-d6276447672fc70c243a	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

14783691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20155153

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 Isoleucyl-prolyl-proline (HMDB0253021)

MOL for HMDB0253021 (Isoleucyl-prolyl-proline)

3D MOL for HMDB0253021 (Isoleucyl-prolyl-proline)

3D SDF for HMDB0253021 (Isoleucyl-prolyl-proline)

3D-SDF for HMDB0253021 (Isoleucyl-prolyl-proline)

PDB for HMDB0253021 (Isoleucyl-prolyl-proline)

3D PDB for HMDB0253021 (Isoleucyl-prolyl-proline)

SMILES for HMDB0253021 (Isoleucyl-prolyl-proline)

INCHI for HMDB0253021 (Isoleucyl-prolyl-proline)

Structure for HMDB0253021 (Isoleucyl-prolyl-proline)

3D Structure for HMDB0253021 (Isoleucyl-prolyl-proline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra