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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:30:50 UTC

Update Date

2021-09-24 12:30:50 UTC

HMDB ID

HMDB0304800

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ile-Ile-Ile-Pro

Description

1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Structure

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


  Mrv1652304032019062D          

 32 32  0  0  0  0            999 V2000
    5.3963    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    6.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    6.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    6.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    5.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    3.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  4  0  0  0
 25 20  2  0  0  0  0
 26 19  1  4  0  0  0
 26 21  2  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
M  END

HMDB0304800
     RDKit          3D
Ile-Ile-Ile-Pro
 74 74  0  0  0  0  0  0  0  0999 V2000
    5.1303    1.4187    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    2.0220    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.4063   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.5923   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.0396   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.7940    0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.1319   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.4742   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.7380    0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.8171    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.8231   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.7850   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.0342   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.3196   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    1.2229   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    1.5681   -2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    1.7453    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.5309    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.5618    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.7245    1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.5719    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.0369   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    2.7650    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.7996   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.8834   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.9040   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -0.6192   -3.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.9636   -4.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -1.9596    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -3.2594    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.7800    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -1.7441    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    2.2022    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.0300    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.6024    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.7788    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    3.1062    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    1.9347   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    1.6186   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    2.5261   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    0.7533   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -0.5250   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.6414    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.1334   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.4390   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.1171    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -2.6685   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    0.9563   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.5474    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.7451    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    2.1761    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    3.5127    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    3.7382    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    1.9274    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    3.5827   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032    0.6578   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -1.4284   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.9318   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.9094   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.6719   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    0.0272   -4.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.2826   -3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.8267   -5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.2712   -4.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.7369   -3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.9323    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.7620    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -3.2035    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -3.9881    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8331    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6841   -2.1293    4.1506 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  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 21 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
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 24 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
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 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END


  Mrv1652304032019062D          

 32 32  0  0  0  0            999 V2000
    5.3963    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    6.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    6.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    6.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    5.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    3.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
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 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  4  0  0  0
 25 20  2  0  0  0  0
 26 19  1  4  0  0  0
 26 21  2  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304800

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32)

> <INCHI_KEY>
OCEZPDBEDULORM-UHFFFAOYSA-N

> <FORMULA>
C23H42N4O5

> <MOLECULAR_WEIGHT>
454.612

> <EXACT_MASS>
454.315520468

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.7799708304296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
1.034049332717924

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8833785243302423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3554534481605836

> <JCHEM_PKA_STRONGEST_BASIC>
9.672805959233433

> <JCHEM_POLAR_SURFACE_AREA>
148.80999999999997

> <JCHEM_REFRACTIVITY>
121.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304800
     RDKit          3D
Ile-Ile-Ile-Pro
 74 74  0  0  0  0  0  0  0  0999 V2000
    5.1303    1.4187    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    2.0220    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.4063   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.5923   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.0396   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.7940    0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.1319   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.4742   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.7380    0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.8171    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.8231   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.7850   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.0342   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.3196   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    1.2229   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    1.5681   -2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    1.7453    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.5309    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.5618    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.7245    1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.5719    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.0369   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    2.7650    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.7996   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.8834   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.9040   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -0.6192   -3.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.9636   -4.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -1.9596    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -3.2594    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.7800    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -1.7441    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    2.2022    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.0300    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.6024    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.7788    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    3.1062    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    1.9347   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    1.6186   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    2.5261   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    0.7533   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -0.5250   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.6414    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.1334   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.4390   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.1171    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -2.6685   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    0.9563   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.5474    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.7451    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    2.1761    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    3.5127    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    3.7382    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    1.9274    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    3.5827   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032    0.6578   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -1.4284   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.9318   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.9094   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.6719   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    0.0272   -4.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.2826   -3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.8267   -5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.2712   -4.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.7369   -3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.9323    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.7620    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -3.2035    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -3.9881    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8331    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -2.5867    3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.6809    3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -2.3884    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -2.1293    4.1506 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  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 21 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  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      10.073   8.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.071  12.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.930   1.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.406   7.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.596   8.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.930   5.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.740   9.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.737  11.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.596   2.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.301   0.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.841   0.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.825   1.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.406   8.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.737   9.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.596   4.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.317   1.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.072   9.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.071   8.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.737   5.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.738   8.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.071   7.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.071   4.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.782   2.335   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.072  11.235   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       3.405   9.695   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.737   6.615   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.071   2.765   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       4.738   7.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.405   6.615   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.405   5.075   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.926   1.305   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.102   3.842   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   15                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10   11   12                                                       
CONECT   11   10   16                                                       
CONECT   12   10   27                                                       
CONECT   13    4    7   17                                                  
CONECT   14    5    8   18                                                  
CONECT   15    6    9   19                                                  
CONECT   16   11   23   27                                                  
CONECT   17   13   20   24                                                  
CONECT   18   14   21   25                                                  
CONECT   19   15   22   26                                                  
CONECT   20   17   25   28                                                  
CONECT   21   18   26   29                                                  
CONECT   22   19   27   30                                                  
CONECT   23   16   31   32                                                  
CONECT   24   17                                                            
CONECT   25   18   20                                                       
CONECT   26   19   21                                                       
CONECT   27   12   16   22                                                  
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0304800
HETATM    1  C1  UNL     1       5.130   1.419   1.780  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.222   2.022   0.739  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.421   1.406  -0.631  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.822   1.592  -1.121  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.012  -0.040  -0.578  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.789  -0.794   0.377  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.553  -0.132  -0.309  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.714   0.474  -1.250  1.00  0.00           O  
HETATM    9  N2  UNL     1       2.099  -0.738   0.735  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.683  -0.817   0.979  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.026  -0.823  -0.328  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.359  -1.785  -1.274  1.00  0.00           O  
HETATM   13  N3  UNL     1      -0.937   0.034  -0.528  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.798   0.320  -1.616  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.893   1.223  -1.230  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.691   1.568  -2.147  1.00  0.00           O  
HETATM   17  N4  UNL     1      -3.146   1.745   0.065  1.00  0.00           N  
HETATM   18  C11 UNL     1      -2.336   1.531   1.223  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.769   2.562   2.246  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.223   2.725   1.923  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.269   2.572   0.445  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.578   2.037  -0.017  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.584   2.765   0.183  1.00  0.00           O  
HETATM   24  O5  UNL     1      -5.615   0.800  -0.622  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.175  -0.883  -2.392  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.888  -1.904  -1.488  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.039  -0.619  -3.618  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.325  -1.964  -4.326  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.243  -1.960   1.820  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.636  -3.259   1.214  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.813  -1.780   3.220  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.307  -1.744   3.164  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.379   2.202   2.518  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.069   1.030   1.310  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.603   0.602   2.332  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.168   1.779   1.052  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.388   3.106   0.706  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.737   1.935  -1.321  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.780   1.619  -2.237  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.234   2.526  -0.721  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.496   0.753  -0.846  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.174  -0.525  -1.572  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.285  -1.641   0.715  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.653  -1.133  -0.108  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.960   0.439  -2.234  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.348   0.117   1.545  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.119  -2.669  -1.255  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.161   0.956  -2.335  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.431   0.547   1.704  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.262   1.745   1.024  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.630   2.176   3.288  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.247   3.513   2.107  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.594   3.738   2.186  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.856   1.927   2.365  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.069   3.583  -0.015  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.303   0.658  -1.362  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.305  -1.428  -2.794  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.531  -2.932  -1.659  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.988  -1.909  -1.739  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.771  -1.672  -0.430  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.594   0.027  -4.358  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.052  -0.283  -3.317  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.061  -1.827  -5.113  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.361  -2.271  -4.781  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.585  -2.737  -3.582  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.867  -1.932   1.923  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.260  -3.762   0.805  1.00  0.00           H  
HETATM   68  H36 UNL     1       1.408  -3.204   0.430  1.00  0.00           H  
HETATM   69  H37 UNL     1       1.005  -3.988   2.015  1.00  0.00           H  
HETATM   70  H38 UNL     1       0.451  -0.833   3.651  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.431  -2.587   3.900  1.00  0.00           H  
HETATM   72  H40 UNL     1       2.623  -0.681   3.056  1.00  0.00           H  
HETATM   73  H41 UNL     1       2.662  -2.388   2.357  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.684  -2.129   4.151  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6    7   42
CONECT    6   43   44
CONECT    7    8    9    9
CONECT    8   45
CONECT    9   10
CONECT   10   11   29   46
CONECT   11   12   13   13
CONECT   12   47
CONECT   13   14
CONECT   14   15   25   48
CONECT   15   16   16   17
CONECT   17   18   21
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55
CONECT   22   23   23   24
CONECT   24   56
CONECT   25   26   27   57
CONECT   26   58   59   60
CONECT   27   28   61   62
CONECT   28   63   64   65
CONECT   29   30   31   66
CONECT   30   67   68   69
CONECT   31   32   70   71
CONECT   32   72   73   74
END

HMDB0304800
     RDKit          3D
Ile-Ile-Ile-Pro
 74 74  0  0  0  0  0  0  0  0999 V2000
    5.1303    1.4187    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    2.0220    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.4063   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.5923   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.0396   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.7940    0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.1319   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.4742   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.7380    0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.8171    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.8231   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.7850   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.0342   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.3196   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    1.2229   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    1.5681   -2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    1.7453    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.5309    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.5618    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.7245    1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.5719    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.0369   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    2.7650    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.7996   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.8834   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.9040   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -0.6192   -3.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.9636   -4.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -1.9596    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -3.2594    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.7800    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -1.7441    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    2.2022    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.0300    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.6024    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.7788    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    3.1062    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    1.9347   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    1.6186   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    2.5261   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    0.7533   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -0.5250   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.6414    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.1334   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.4390   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.1171    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -2.6685   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    0.9563   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.5474    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.7451    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    2.1761    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    3.5127    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    3.7382    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    1.9274    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    3.5827   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032    0.6578   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -1.4284   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.9318   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.9094   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.6719   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    0.0272   -4.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.2826   -3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.8267   -5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.2712   -4.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.7369   -3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.9323    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.7620    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -3.2035    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -3.9881    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8331    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -2.5867    3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.6809    3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -2.3884    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -2.1293    4.1506 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  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 21 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₂₃H₄₂N₄O₅

Average Molecular Weight

454.612

Monoisotopic Molecular Weight

454.315520468

IUPAC Name

1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32)

InChI Key

OCEZPDBEDULORM-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 or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	-0.02	ALOGPS
logP	1.03	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.81 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	121.91 m³·mol⁻¹	ChemAxon
Polarizability	50.78 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]+	213.117	32859911
AllCCS	[M+H-H2O]+	211.535	32859911
AllCCS	[M+Na]+	214.962	32859911
AllCCS	[M+NH4]+	214.554	32859911
AllCCS	[M-H]-	207.645	32859911
AllCCS	[M+Na-2H]-	209.267	32859911
AllCCS	[M+HCOO]-	211.188	32859911
DeepCCS	[M+H]+	216.214	30932474
DeepCCS	[M-H]-	213.778	30932474
DeepCCS	[M-2H]-	248.147	30932474
DeepCCS	[M+Na]+	223.376	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ile-Ile-Ile-Pro,4TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(N[Si](C)(C)C)C(C)CC)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3064.2	Semi standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(N[Si](C)(C)C)C(C)CC)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3014.3	Standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(N[Si](C)(C)C)C(C)CC)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3828.6	Standard polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O	3294.7	Semi standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O	3122.5	Standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #2	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O	3999.2	Standard polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #3	CCC(C)C(N=C(O)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3271.9	Semi standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #3	CCC(C)C(N=C(O)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3129.0	Standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #3	CCC(C)C(N=C(O)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4106.1	Standard polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #4	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3289.3	Semi standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #4	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3129.1	Standard non polar	33892256
Ile-Ile-Ile-Pro,4TMS,isomer #4	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4040.3	Standard polar	33892256
Ile-Ile-Ile-Pro,5TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3267.3	Semi standard non polar	33892256
Ile-Ile-Ile-Pro,5TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3140.1	Standard non polar	33892256
Ile-Ile-Ile-Pro,5TMS,isomer #1	CCC(C)C(N=C(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3644.1	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 - Ile-Ile-Ile-Pro 10V, Positive-QTOF	splash10-052r-8454900000-31251b89bbeb882f2be1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 20V, Positive-QTOF	splash10-00li-9421000000-998c6215f410847addaa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 40V, Positive-QTOF	splash10-00kr-9100000000-6c03649b7a88e05deb7f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 10V, Negative-QTOF	splash10-0zfr-0111900000-8c4286a7a69244c2e34d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 20V, Negative-QTOF	splash10-03di-3958600000-9d6db5ac7bf3213406a4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 40V, Negative-QTOF	splash10-03dj-6911100000-7dc5a18f08661fd0489c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 10V, Positive-QTOF	splash10-0a4i-0100900000-90a6028d6f6924ab1564	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 20V, Positive-QTOF	splash10-07vs-9302200000-b54074e2a4a9e77b74b6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 40V, Positive-QTOF	splash10-0avr-9100000000-cfdd63556f783bfef68d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 10V, Negative-QTOF	splash10-0w29-0614900000-f5b6beeebe18f479ff71	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 20V, Negative-QTOF	splash10-03di-1923000000-9d1a6288e69f1f412fc6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Ile-Ile-Pro 40V, Negative-QTOF	splash10-08fr-6900000000-8b24d1d3dfe6f7a8b431	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB098386

KNApSAcK ID

Not Available

Chemspider ID

16651656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18295197

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 Ile-Ile-Ile-Pro (HMDB0304800)

MOL for HMDB0304800 (Ile-Ile-Ile-Pro)

3D MOL for HMDB0304800 (Ile-Ile-Ile-Pro)

3D SDF for HMDB0304800 (Ile-Ile-Ile-Pro)

3D-SDF for HMDB0304800 (Ile-Ile-Ile-Pro)

PDB for HMDB0304800 (Ile-Ile-Ile-Pro)

3D PDB for HMDB0304800 (Ile-Ile-Ile-Pro)

SMILES for HMDB0304800 (Ile-Ile-Ile-Pro)

INCHI for HMDB0304800 (Ile-Ile-Ile-Pro)

Structure for HMDB0304800 (Ile-Ile-Ile-Pro)

3D Structure for HMDB0304800 (Ile-Ile-Ile-Pro)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra