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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:59:06 UTC

Update Date

2022-11-23 22:29:22 UTC

HMDB ID

HMDB0259969

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Z-Leu-Leu-Nle-aldehyde

Description

Z-Leu-Leu-Nle-aldehyde, also known as gsi I CPD or gsi compound, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Z-Leu-Leu-Nle-aldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Z-leu-leu-nle-aldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Z-Leu-Leu-Nle-aldehyde 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


  Mrv1652309122100592D          

 34 34  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0259969
     RDKit          3D
Z-LLNle-CHO
 75 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122100592D          

 34 34  0  0  0  0            999 V2000
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 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259969

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H41N3O5/c1-6-7-13-21(16-30)27-24(31)22(14-18(2)3)28-25(32)23(15-19(4)5)29-26(33)34-17-20-11-9-8-10-12-20/h8-12,16,18-19,21-23H,6-7,13-15,17H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)

> <INCHI_KEY>
RNPDUXVFGTULLP-UHFFFAOYSA-N

> <FORMULA>
C26H41N3O5

> <MOLECULAR_WEIGHT>
475.63

> <EXACT_MASS>
475.304621432

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.267418962225804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.272125332333333

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.092970097811214

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.474181091171026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0696289265405254

> <JCHEM_POLAR_SURFACE_AREA>
113.60000000000001

> <JCHEM_REFRACTIVITY>
130.91989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259969
     RDKit          3D
Z-LLNle-CHO
 75 75  0  0  0  0  0  0  0  0999 V2000
   -5.5383   -4.1611    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -2.8787    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.4359    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359   -2.1914    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.1214    2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -1.2713    3.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -1.5646    4.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.2238    2.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -0.4889    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.2525    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.4244    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.2474    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -2.7202    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -3.0181    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -3.5633    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    0.9328    0.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.4211   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.5823   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.7741   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    3.8252   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    4.0157    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    4.3241    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    5.2489    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    2.7512   -2.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    2.5903   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.4491   -2.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    2.5782   -4.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    2.4043   -5.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.0777   -5.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.1532   -4.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -1.0597   -4.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -1.3818   -4.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -0.4271   -5.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.7762   -5.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -4.4771    3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565   -4.9391    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -4.0573    3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709   -2.0785    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481   -3.2364    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -1.4964    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -3.1807    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -3.1617    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -2.0956    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -0.1412    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.1410    4.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -1.8007    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.9255    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.0526    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -1.0366    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -3.0342    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -4.0389    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -3.0032   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -2.3085   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -3.0088    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -4.4440    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -3.8635    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4968    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    2.8298   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.7461   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    4.8149   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    3.2100    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    4.1307    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    3.6184    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.3871    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    4.9471    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    5.8404    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    5.8986    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    2.8715   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    2.4165   -6.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    3.1937   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.3321   -4.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -1.7883   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   -2.3194   -4.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -0.6382   -5.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    1.5561   -6.3626 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      17.338 -16.170   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      21.339 -16.940   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0259969
HETATM    1  C1  UNL     1      -5.538  -4.161   3.206  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.027  -2.879   2.555  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.173  -2.436   1.433  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.736  -2.191   1.629  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.296  -1.121   2.554  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.685  -1.271   3.932  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.888  -1.565   4.841  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.784  -1.224   2.491  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.125  -0.489   1.512  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.852   0.253   0.728  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.304  -0.424   1.226  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.225  -1.247   1.995  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.003  -2.720   1.776  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.227  -3.018   0.272  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.016  -3.563   2.524  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.726   0.933   0.896  1.00  0.00           N  
HETATM   17  C13 UNL     1       0.719   1.421  -0.415  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.300   0.582  -1.304  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.148   2.774  -0.825  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.264   3.825  -0.302  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.081   4.016   1.138  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.341   4.324   1.909  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.834   5.249   1.378  1.00  0.00           C  
HETATM   24  N3  UNL     1       1.022   2.751  -2.313  1.00  0.00           N  
HETATM   25  C19 UNL     1       2.086   2.590  -3.184  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.287   2.449  -2.881  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.819   2.578  -4.567  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.863   2.404  -5.507  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.495   1.078  -5.226  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.858   0.153  -4.444  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.486  -1.060  -4.203  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.711  -1.382  -4.708  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.348  -0.427  -5.505  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.740   0.776  -5.751  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.339  -4.477   3.930  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.557  -4.939   2.394  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.558  -4.057   3.680  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.271  -2.079   3.240  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.048  -3.236   2.091  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.643  -1.496   0.958  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.263  -3.181   0.562  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.254  -3.162   2.032  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.202  -2.096   0.624  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.556  -0.141   2.063  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.693  -1.141   4.304  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.317  -1.801   3.186  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.378  -0.925   0.131  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.278  -1.053   1.630  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.170  -1.037   3.094  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.028  -3.034   1.970  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.637  -4.039   0.177  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.264  -3.003  -0.263  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.966  -2.308  -0.138  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.967  -3.009   2.671  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.243  -4.444   1.904  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.573  -3.864   3.516  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.047   1.497   1.699  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.221   2.830  -0.555  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.779   3.746  -0.760  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.617   4.815  -0.748  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.453   3.210   1.665  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.108   4.131   2.988  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.139   3.618   1.630  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.637   5.387   1.854  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.875   4.947   1.542  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.483   5.840   2.237  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.690   5.899   0.481  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.052   2.871  -2.680  1.00  0.00           H  
HETATM   69  H35 UNL     1       2.405   2.416  -6.519  1.00  0.00           H  
HETATM   70  H36 UNL     1       3.603   3.194  -5.350  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.865   0.332  -4.007  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.971  -1.788  -3.578  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.220  -2.319  -4.535  1.00  0.00           H  
HETATM   74  H40 UNL     1       6.328  -0.638  -5.932  1.00  0.00           H  
HETATM   75  H41 UNL     1       5.189   1.556  -6.363  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    8   44
CONECT    6    7    7   45
CONECT    8    9   46
CONECT    9   10   10   11
CONECT   11   12   16   47
CONECT   12   13   48   49
CONECT   13   14   15   50
CONECT   14   51   52   53
CONECT   15   54   55   56
CONECT   16   17   57
CONECT   17   18   18   19
CONECT   19   20   24   58
CONECT   20   21   59   60
CONECT   21   22   23   61
CONECT   22   62   63   64
CONECT   23   65   66   67
CONECT   24   25   68
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   69   70
CONECT   29   30   30   34
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   73
CONECT   33   34   34   74
CONECT   34   75
END

HMDB0259969
     RDKit          3D
Z-LLNle-CHO
 75 75  0  0  0  0  0  0  0  0999 V2000
   -5.5383   -4.1611    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -2.8787    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.4359    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359   -2.1914    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.1214    2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -1.2713    3.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -1.5646    4.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.2238    2.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -0.4889    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.2525    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.4244    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.2474    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -2.7202    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -3.0181    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -3.5633    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    0.9328    0.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.4211   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.5823   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.7741   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    3.8252   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    4.0157    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    4.3241    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    5.2489    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    2.7512   -2.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    2.5903   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.4491   -2.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    2.5782   -4.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    2.4043   -5.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.0777   -5.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.1532   -4.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -1.0597   -4.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -1.3818   -4.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -0.4271   -5.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.7762   -5.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -4.4771    3.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565   -4.9391    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -4.0573    3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709   -2.0785    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481   -3.2364    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -1.4964    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -3.1807    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -3.1617    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -2.0956    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -0.1412    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.1410    4.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -1.8007    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.9255    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.0526    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -1.0366    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -3.0342    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -4.0389    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -3.0032   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -2.3085   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -3.0088    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -4.4440    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -3.8635    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4968    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    2.8298   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.7461   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    4.8149   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    3.2100    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    4.1307    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    3.6184    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.3871    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    4.9471    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    5.8404    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    5.8986    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    2.8715   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    2.4165   -6.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    3.1937   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.3321   -4.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -1.7883   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   -2.3194   -4.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -0.6382   -5.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    1.5561   -6.3626 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-4-methyl-N-(1-oxohexan-2-yl)pentanimidate	HMDB
GSI I CPD	HMDB
GSI compound	HMDB
GSI-I CPD	HMDB
Z-Leu-leu-nle-cho	HMDB
Benzyloxycarbonyl-leucyl-leucyl-norleucinal	HMDB
Z-LLNle-cho	MeSH

Chemical Formula

C₂₆H₄₁N₃O₅

Average Molecular Weight

475.63

Monoisotopic Molecular Weight

475.304621432

IUPAC Name

benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

Traditional Name

benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

CAS Registry Number

Not Available

SMILES

CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C26H41N3O5/c1-6-7-13-21(16-30)27-24(31)22(14-18(2)3)28-25(32)23(15-19(4)5)29-26(33)34-17-20-11-9-8-10-12-20/h8-12,16,18-19,21-23H,6-7,13-15,17H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)

InChI Key

RNPDUXVFGTULLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Monocyclic benzene moiety
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Carbamic acid ester
Secondary carboxylic acid amide
Carboxamide group
Aldehyde
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.15	ALOGPS
logP	4.27	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	130.92 m³·mol⁻¹	ChemAxon
Polarizability	53.27 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]+	223.373	32859911
AllCCS	[M+H-H2O]+	221.892	32859911
AllCCS	[M+Na]+	225.097	32859911
AllCCS	[M+NH4]+	224.716	32859911
AllCCS	[M-H]-	204.949	32859911
AllCCS	[M+Na-2H]-	207.152	32859911
AllCCS	[M+HCOO]-	209.71	32859911
DeepCCS	[M+H]+	217.366	30932474
DeepCCS	[M-H]-	214.938	30932474
DeepCCS	[M-2H]-	249.269	30932474
DeepCCS	[M+Na]+	225.435	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.29 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3851 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3470.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	339.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	853.9 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	852.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1687.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	739.3 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	2088.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	113.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	133.8 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Z-LLNle-CHO	CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O	3717.9	Standard polar	33892256
Z-LLNle-CHO	CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O	2474.8	Standard non polar	33892256
Z-LLNle-CHO	CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O	3234.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Z-LLNle-CHO,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3387.9	Semi standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3146.3	Standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	4559.8	Standard polar	33892256
Z-LLNle-CHO,1TMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3178.7	Semi standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3143.8	Standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4365.3	Standard polar	33892256
Z-LLNle-CHO,1TMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3153.0	Semi standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3171.7	Standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4317.5	Standard polar	33892256
Z-LLNle-CHO,1TMS,isomer #4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3162.6	Semi standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3153.1	Standard non polar	33892256
Z-LLNle-CHO,1TMS,isomer #4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4364.1	Standard polar	33892256
Z-LLNle-CHO,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3288.1	Semi standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3087.3	Standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4282.5	Standard polar	33892256
Z-LLNle-CHO,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3299.2	Semi standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3198.0	Standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4326.5	Standard polar	33892256
Z-LLNle-CHO,2TMS,isomer #3	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3297.9	Semi standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #3	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3170.4	Standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #3	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4362.8	Standard polar	33892256
Z-LLNle-CHO,2TMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3107.5	Semi standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3223.8	Standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4078.4	Standard polar	33892256
Z-LLNle-CHO,2TMS,isomer #5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3127.5	Semi standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3218.8	Standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4099.8	Standard polar	33892256
Z-LLNle-CHO,2TMS,isomer #6	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3117.8	Semi standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #6	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3240.6	Standard non polar	33892256
Z-LLNle-CHO,2TMS,isomer #6	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4066.9	Standard polar	33892256
Z-LLNle-CHO,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3240.7	Semi standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3151.2	Standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4044.2	Standard polar	33892256
Z-LLNle-CHO,3TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3267.4	Semi standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3146.0	Standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4063.4	Standard polar	33892256
Z-LLNle-CHO,3TMS,isomer #3	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3286.9	Semi standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #3	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3241.2	Standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #3	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4134.6	Standard polar	33892256
Z-LLNle-CHO,3TMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3129.8	Semi standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3308.4	Standard non polar	33892256
Z-LLNle-CHO,3TMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3853.4	Standard polar	33892256
Z-LLNle-CHO,4TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3258.8	Semi standard non polar	33892256
Z-LLNle-CHO,4TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3213.7	Standard non polar	33892256
Z-LLNle-CHO,4TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3868.1	Standard polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3622.7	Semi standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3287.8	Standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	4631.2	Standard polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3458.7	Semi standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3299.2	Standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4381.9	Standard polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3439.4	Semi standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3329.5	Standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4332.1	Standard polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3458.3	Semi standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3306.1	Standard non polar	33892256
Z-LLNle-CHO,1TBDMS,isomer #4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4371.6	Standard polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3757.3	Semi standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3358.6	Standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4360.2	Standard polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3788.1	Semi standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3481.6	Standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4416.5	Standard polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #3	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3796.0	Semi standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #3	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3453.4	Standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #3	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4440.5	Standard polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.6	Semi standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3544.8	Standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4153.3	Standard polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3675.3	Semi standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3529.2	Standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4161.6	Standard polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #6	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.1	Semi standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #6	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3556.5	Standard non polar	33892256
Z-LLNle-CHO,2TBDMS,isomer #6	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4136.8	Standard polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.5	Semi standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.5	Standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4180.8	Standard polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3966.0	Semi standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3564.4	Standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4188.3	Standard polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #3	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.1	Semi standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #3	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.8	Standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #3	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4267.7	Standard polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3934.6	Semi standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.5	Standard non polar	33892256
Z-LLNle-CHO,3TBDMS,isomer #4	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4002.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Leu-Leu-Nle-aldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9052300000-d1ae148c0b2f8fedd17a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Leu-Leu-Nle-aldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

15715446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21741774

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 Z-Leu-Leu-Nle-aldehyde (HMDB0259969)

MOL for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

3D MOL for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

3D SDF for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

3D-SDF for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

PDB for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

3D PDB for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

SMILES for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

INCHI for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

Structure for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

3D Structure for HMDB0259969 (Z-Leu-Leu-Nle-aldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra