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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-24 12:33:05 UTC

Update Date

2022-09-22 18:35:00 UTC

HMDB ID

HMDB0304805

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leu-Pro-Ile

Description

Leu-Pro-Ile 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. Leu-Pro-Ile has been detected, but not quantified in, milk (cow). This could make leu-pro-ile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Leu-Pro-Ile.

Structure

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

HMDB0304805
     RDKit          3D
Leu-Pro-Ile
 55 55  0  0  0  0  0  0  0  0999 V2000
    5.9811   -0.2216   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    0.5435   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.3586    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.8791    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    0.3612    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    0.9083   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.6862   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.3946   -2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.2617   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.6544   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.5778   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.6023   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.4434   -1.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    0.3500   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.0759   -2.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.5123   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.4674   -1.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.2727    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.2421    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.1589    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.2851    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.5313    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.7199    1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.2611    2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    0.2033   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -0.1066    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.2751   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.8247   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    1.4132    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -1.2629   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.2088    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.0345    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.8723    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.3097    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.2718   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    0.0691    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -1.7619   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.9963    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.3658   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -3.0006   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.9933   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -1.3215   -3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    2.0739   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.9291   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    3.1795   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    2.2428    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.0106   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.4988    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.5939    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2488   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.7969    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.2419    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    1.3031    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.4916    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.9251    3.3764 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
  6  7  2  3
  7  8  1  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 24 55  1  0
M  END


  Mrv1652304032019072D          

 24 24  0  0  0  0            999 V2000
    3.0301   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  4  0  0  0
 19 15  2  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304805

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31N3O4/c1-5-11(4)14(17(23)24)19-15(21)13-7-6-8-20(13)16(22)12(18)9-10(2)3/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)

> <INCHI_KEY>
YUTNOGOMBNYPFH-UHFFFAOYSA-N

> <FORMULA>
C17H31N3O4

> <MOLECULAR_WEIGHT>
341.452

> <EXACT_MASS>
341.23145649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.008435467269464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.4173821243342203

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.940993484893132

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7216909312111883

> <JCHEM_PKA_STRONGEST_BASIC>
8.425570505728123

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
90.57309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304805
     RDKit          3D
Leu-Pro-Ile
 55 55  0  0  0  0  0  0  0  0999 V2000
    5.9811   -0.2216   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    0.5435   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.3586    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.8791    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    0.3612    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    0.9083   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.6862   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.3946   -2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.2617   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.6544   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.5778   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.6023   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.4434   -1.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    0.3500   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.0759   -2.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.5123   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.4674   -1.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.2727    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.2421    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.1589    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.2851    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.5313    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.7199    1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.2611    2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    0.2033   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -0.1066    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.2751   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.8247   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    1.4132    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -1.2629   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.2088    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.0345    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.8723    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.3097    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.2718   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    0.0691    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -1.7619   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.9963    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.3658   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -3.0006   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.9933   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -1.3215   -3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    2.0739   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.9291   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    3.1795   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    2.2428    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.0106   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.4988    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.5939    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2488   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.7969    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.2419    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    1.3031    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.4916    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.9251    3.3764 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
  6  7  2  3
  7  8  1  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 24 55  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       5.656  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.977   3.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.762   1.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.656  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.990  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.887   5.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.411   3.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.427   5.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.153   1.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.297   2.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.688   1.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.657   2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.323  -1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.657   1.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.368   3.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.657  -1.897   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.543   0.615   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.323   0.413   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      10.903   3.628   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      10.991   0.413   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.512   4.182   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.991  -1.127   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.657  -3.437   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    1   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6   13                                                       
CONECT    8    6   20                                                       
CONECT    9   10   12                                                       
CONECT   10    2    3    9                                                  
CONECT   11    4    5   14                                                  
CONECT   12    9   16   18                                                  
CONECT   13    7   15   20                                                  
CONECT   14   11   17   19                                                  
CONECT   15   13   19   21                                                  
CONECT   16   12   20   22                                                  
CONECT   17   14   23   24                                                  
CONECT   18   12                                                            
CONECT   19   14   15                                                       
CONECT   20    8   13   16                                                  
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0304805
HETATM    1  C1  UNL     1       5.981  -0.222  -0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.687   0.544  -0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.616  -0.359   0.457  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.080  -0.879   1.798  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.308   0.361   0.657  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.766   0.908  -0.534  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.665   0.686  -1.116  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.408   1.395  -2.297  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.377  -0.262  -0.652  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.164  -1.654  -0.396  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.603  -2.578  -1.354  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.039  -1.602  -2.418  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.413  -0.443  -1.644  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.570   0.350  -1.869  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.373   0.076  -2.826  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.876   1.512  -1.014  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.586   2.467  -1.932  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.872   1.273   0.063  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.601   0.242   1.083  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.457  -1.159   0.603  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.785   0.285   2.067  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.616   1.531   1.558  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.422   2.720   1.221  1.00  0.00           O  
HETATM   24  O4  UNL     1       3.138   1.261   2.812  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.536   0.203  -1.138  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.649  -0.107   0.617  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.758  -1.275  -0.498  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.362   0.825  -1.133  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.860   1.413   0.537  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.502  -1.263  -0.192  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.843  -0.209   2.230  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.188  -1.034   2.445  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.585  -1.872   1.686  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.591  -0.310   1.157  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.964   1.272  -3.133  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.814   0.069   0.321  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.223  -1.762  -0.699  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.003  -1.996   0.649  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.068  -3.366  -1.766  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.494  -3.001  -0.863  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.895  -1.993  -3.005  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.190  -1.321  -3.079  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.985   2.074  -0.693  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.353   1.929  -2.404  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.065   3.179  -1.335  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.108   2.243   0.594  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.857   1.011  -0.422  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.711   0.499   1.721  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.458  -1.594   0.802  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.771  -1.249  -0.455  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.224  -1.797   1.152  1.00  0.00           H  
HETATM   52  H28 UNL     1      -5.739   0.242   1.516  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.723   1.303   2.532  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.687  -0.492   2.837  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.644   1.925   3.376  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31   32   33
CONECT    5    6   22   34
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   13   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18   43
CONECT   17   44   45
CONECT   18   19   46   47
CONECT   19   20   21   48
CONECT   20   49   50   51
CONECT   21   52   53   54
CONECT   22   23   23   24
CONECT   24   55
END

HMDB0304805
     RDKit          3D
Leu-Pro-Ile
 55 55  0  0  0  0  0  0  0  0999 V2000
    5.9811   -0.2216   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    0.5435   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.3586    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.8791    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    0.3612    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    0.9083   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.6862   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.3946   -2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.2617   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.6544   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.5778   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.6023   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.4434   -1.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    0.3500   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.0759   -2.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.5123   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.4674   -1.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.2727    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.2421    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.1589    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.2851    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.5313    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.7199    1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.2611    2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    0.2033   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -0.1066    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.2751   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.8247   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    1.4132    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -1.2629   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.2088    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.0345    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.8723    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.3097    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.2718   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    0.0691    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -1.7619   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.9963    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.3658   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -3.0006   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.9933   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -1.3215   -3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    2.0739   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.9291   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    3.1795   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    2.2428    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.0106   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.4988    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.5939    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2488   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.7969    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.2419    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    1.3031    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.4916    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.9251    3.3764 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
  6  7  2  3
  7  8  1  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 24 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoate	HMDB

Chemical Formula

C₁₇H₃₁N₃O₄

Average Molecular Weight

341.452

Monoisotopic Molecular Weight

341.23145649

IUPAC Name

2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

Traditional Name

2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C17H31N3O4/c1-5-11(4)14(17(23)24)19-15(21)13-7-6-8-20(13)16(22)12(18)9-10(2)3/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304805)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	ALOGPS
logP	-0.42	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.57 m³·mol⁻¹	ChemAxon
Polarizability	38.01 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	183.699	32859911
AllCCS	[M+H-H2O]+	181.26	32859911
AllCCS	[M+Na]+	186.586	32859911
AllCCS	[M+NH4]+	185.944	32859911
AllCCS	[M-H]-	182.835	32859911
AllCCS	[M+Na-2H]-	183.639	32859911
AllCCS	[M+HCOO]-	184.651	32859911
DeepCCS	[M+H]+	185.415	30932474
DeepCCS	[M-H]-	183.057	30932474
DeepCCS	[M-2H]-	215.943	30932474
DeepCCS	[M+Na]+	191.508	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.9513 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1421.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	373.4 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	376.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	308.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	762.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	384.0 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	1137.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	253.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	356.2 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	46.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leu-Pro-Ile,3TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2499.7	Semi standard non polar	33892256
Leu-Pro-Ile,3TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2531.9	Standard non polar	33892256
Leu-Pro-Ile,3TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3150.0	Standard polar	33892256
Leu-Pro-Ile,3TMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2682.9	Semi standard non polar	33892256
Leu-Pro-Ile,3TMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2593.4	Standard non polar	33892256
Leu-Pro-Ile,3TMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3395.9	Standard polar	33892256
Leu-Pro-Ile,3TMS,isomer #3	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2666.3	Semi standard non polar	33892256
Leu-Pro-Ile,3TMS,isomer #3	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2651.3	Standard non polar	33892256
Leu-Pro-Ile,3TMS,isomer #3	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3377.2	Standard polar	33892256
Leu-Pro-Ile,4TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2646.8	Semi standard non polar	33892256
Leu-Pro-Ile,4TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2656.5	Standard non polar	33892256
Leu-Pro-Ile,4TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3004.2	Standard polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3140.4	Semi standard non polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3013.4	Standard non polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3380.4	Standard polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3369.5	Semi standard non polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3056.5	Standard non polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3534.5	Standard polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #3	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3330.4	Semi standard non polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #3	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3190.5	Standard non polar	33892256
Leu-Pro-Ile,3TBDMS,isomer #3	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3550.9	Standard polar	33892256
Leu-Pro-Ile,4TBDMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3544.6	Semi standard non polar	33892256
Leu-Pro-Ile,4TBDMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3285.6	Standard non polar	33892256
Leu-Pro-Ile,4TBDMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3296.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 10V, Positive-QTOF	splash10-001l-3759000000-dfb1fd02395d55269a36	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 20V, Positive-QTOF	splash10-001i-9510000000-433e5ce96aab4ac1926d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 40V, Positive-QTOF	splash10-0awi-9100000000-647414d0da1af3eeadf3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 10V, Negative-QTOF	splash10-0006-0149000000-df288a345812184e99bf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 20V, Negative-QTOF	splash10-01q9-2894000000-4a2a3e6c03f704dfb861	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 40V, Negative-QTOF	splash10-0560-7910000000-8693549373f6c2084396	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 10V, Positive-QTOF	splash10-0006-0139000000-1c2a79bfc5ba914cde69	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 20V, Positive-QTOF	splash10-00ei-9532000000-c5ddf0ee00a1e879ac54	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 40V, Positive-QTOF	splash10-00di-9100000000-b6dde4325e4ef5b1b2cc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 10V, Negative-QTOF	splash10-000x-0619000000-69997a366ab84b23962c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 20V, Negative-QTOF	splash10-01ot-9550000000-f37eb20bcab2776de2e2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Pro-Ile 40V, Negative-QTOF	splash10-0002-9500000000-2b16633760e377ae833d	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	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

FDB098392

KNApSAcK ID

Not Available

Chemspider ID

16572534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18222229

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

Not Available

Showing metabocard for Leu-Pro-Ile (HMDB0304805)

MOL for HMDB0304805 (Leu-Pro-Ile)

3D MOL for HMDB0304805 (Leu-Pro-Ile)

3D SDF for HMDB0304805 (Leu-Pro-Ile)

3D-SDF for HMDB0304805 (Leu-Pro-Ile)

PDB for HMDB0304805 (Leu-Pro-Ile)

3D PDB for HMDB0304805 (Leu-Pro-Ile)

SMILES for HMDB0304805 (Leu-Pro-Ile)

INCHI for HMDB0304805 (Leu-Pro-Ile)

Structure for HMDB0304805 (Leu-Pro-Ile)

3D Structure for HMDB0304805 (Leu-Pro-Ile)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra