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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:58:24 UTC

Update Date

2021-09-26 23:17:49 UTC

HMDB ID

HMDB0259962

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Z-Asp-Glu-Val-Asp-fluoromethylketone

Description

Z-Asp-Glu-Val-Asp-fluoromethylketone belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a small amount of articles have been published on Z-Asp-Glu-Val-Asp-fluoromethylketone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Z-asp-glu-val-asp-fluoromethylketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Z-Asp-Glu-Val-Asp-fluoromethylketone 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

  Mrv1652309122100582D          

 44 44  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END

HMDB0259962
     RDKit          3D
Z-Asp-Glu-Val-Asp-fluoromethylketone
 79 79  0  0  0  0  0  0  0  0999 V2000
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 43 78  1  0
 43 79  1  0
M  END

  Mrv1652309122100582D          

 44 44  0  0  0  0            999 V2000
    9.5900   -6.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4616  -10.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5512   -8.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2049   -8.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0959   -9.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9676   -8.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765   -7.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4228   -6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601   -7.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5318   -6.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -8.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3840   -8.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4930   -7.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0377   -8.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8004   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4542   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2169   -8.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8706   -9.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7616  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990  -10.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3452   -9.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259962

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H35FN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)

> <INCHI_KEY>
WZFWAHASLGOYJD-UHFFFAOYSA-N

> <FORMULA>
C27H35FN4O12

> <MOLECULAR_WEIGHT>
626.591

> <EXACT_MASS>
626.223550746

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.369617010356606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-carboxypropanamido)-4-carboxybutanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.3714675033333327

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.052822337395554

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492208077155576

> <JCHEM_POLAR_SURFACE_AREA>
254.59999999999994

> <JCHEM_REFRACTIVITY>
143.48749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-carboxypropanamido)-4-carboxybutanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259962
     RDKit          3D
Z-Asp-Glu-Val-Asp-fluoromethylketone
 79 79  0  0  0  0  0  0  0  0999 V2000
   -4.3673   -0.6577   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -1.3559   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -2.4554   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -0.3505   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.4231   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    0.4758   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -0.1665    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.2582   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.6263   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    3.5473   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    3.8732    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    3.3323    1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    4.7809    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    1.1666   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.4842   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -0.0337   -2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    0.3814   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    1.7953   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    1.7987    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    1.6456   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    1.9696    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.3473   -1.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.5086   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -1.9487    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -2.1597   -1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -3.3128   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -3.0293   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -3.4951    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   -3.2177    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -2.4595    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -1.9817    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842   -2.2760   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    0.5445    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    1.7768   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    0.0433    0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521    0.8322    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.5878    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104   -0.8087    3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2178   -1.6831    2.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917   -1.1801    4.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704    0.5817    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.2526   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129    1.2676    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1677    0.8151    0.4768 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.4240   -3.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -1.2957   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.3132   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.8470   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -3.3352   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.2682   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -2.7866    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.8882    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.9470   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.6966   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    3.1537   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    2.5937   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    3.1413   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    4.5298   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    5.6147    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.5663    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -0.1256    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    2.2486    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    2.3621   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.2243    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.0040   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -3.7309   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -4.0651   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -4.0875    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485   -3.5906    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -2.2830    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -1.3990    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -1.8989   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -0.9824    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146    1.8991    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    0.8824    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.2701    3.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906   -2.1454    4.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9971    2.3382    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3789    1.0414    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 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  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
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 31 32  2  0
  4 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 32 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  8 54  1  0
  9 55  1  0
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 13 59  1  0
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 17 61  1  0
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 21 64  1  0
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 26 66  1  0
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 32 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 40 77  1  0
 43 78  1  0
 43 79  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      17.901 -12.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.478 -12.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.257 -11.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.274 -14.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.850 -14.996   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.647 -16.522   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.630 -14.056   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.206 -14.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.986 -13.704   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.563 -14.291   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.342 -13.352   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.359 -15.818   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.579 -16.757   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.223 -17.109   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      13.020 -18.636   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0      17.494 -15.348   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      18.918 -14.761   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.122 -13.234   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.138 -15.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.935 -17.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.155 -18.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.952 -19.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.172 -20.632   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.528 -20.280   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      21.562 -15.113   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      22.782 -16.053   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.579 -17.579   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.206 -15.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.410 -13.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.189 -13.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.766 -13.587   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      23.393 -11.473   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      25.426 -16.405   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      26.850 -15.818   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      27.054 -14.291   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      28.070 -16.757   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.494 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.714 -17.109   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.138 -16.522   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.358 -17.462   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.155 -18.988   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.731 -19.575   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.511 -18.636   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

COMPND    HMDB0259962
HETATM    1  C1  UNL     1      -4.367  -0.658  -2.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.814  -1.356  -1.337  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.672  -2.455  -0.821  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.353  -0.350  -0.330  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.300   0.423  -1.012  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.967   0.476  -0.590  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.614  -0.167   0.437  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.068   1.258  -1.298  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.363   2.626  -1.694  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.805   3.547  -0.624  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.140   3.873   0.434  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.038   3.332   1.587  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.202   4.781   0.266  1.00  0.00           O  
HETATM   14  N2  UNL     1       1.346   1.167  -0.644  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.407   0.484  -1.307  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.236  -0.034  -2.446  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.716   0.381  -0.657  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.206   1.795  -0.394  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.530   1.799   0.263  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.573   1.646  -0.413  1.00  0.00           O  
HETATM   21  O6  UNL     1       5.640   1.970   1.626  1.00  0.00           O  
HETATM   22  N3  UNL     1       4.627  -0.347  -1.501  1.00  0.00           N  
HETATM   23  C14 UNL     1       5.317  -1.509  -1.060  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.155  -1.949   0.097  1.00  0.00           O  
HETATM   25  O8  UNL     1       6.175  -2.160  -1.916  1.00  0.00           O  
HETATM   26  C15 UNL     1       6.856  -3.313  -1.467  1.00  0.00           C  
HETATM   27  C16 UNL     1       7.723  -3.029  -0.287  1.00  0.00           C  
HETATM   28  C17 UNL     1       7.399  -3.495   0.960  1.00  0.00           C  
HETATM   29  C18 UNL     1       8.209  -3.218   2.041  1.00  0.00           C  
HETATM   30  C19 UNL     1       9.369  -2.459   1.881  1.00  0.00           C  
HETATM   31  C20 UNL     1       9.714  -1.982   0.635  1.00  0.00           C  
HETATM   32  C21 UNL     1       8.884  -2.276  -0.424  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.396   0.544   0.189  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.324   1.777  -0.004  1.00  0.00           O  
HETATM   35  N4  UNL     1      -5.490   0.043   0.910  1.00  0.00           N  
HETATM   36  C23 UNL     1      -6.552   0.832   1.458  1.00  0.00           C  
HETATM   37  C24 UNL     1      -6.687   0.588   2.931  1.00  0.00           C  
HETATM   38  C25 UNL     1      -7.010  -0.809   3.257  1.00  0.00           C  
HETATM   39  O10 UNL     1      -7.218  -1.683   2.394  1.00  0.00           O  
HETATM   40  O11 UNL     1      -7.092  -1.180   4.620  1.00  0.00           O  
HETATM   41  C26 UNL     1      -7.870   0.582   0.841  1.00  0.00           C  
HETATM   42  O12 UNL     1      -7.889  -0.253  -0.051  1.00  0.00           O  
HETATM   43  C27 UNL     1      -9.113   1.268   1.241  1.00  0.00           C  
HETATM   44  F1  UNL     1     -10.168   0.815   0.477  1.00  0.00           F  
HETATM   45  H1  UNL     1      -3.575  -0.424  -3.304  1.00  0.00           H  
HETATM   46  H2  UNL     1      -5.119  -1.296  -3.083  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.799   0.313  -2.242  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.862  -1.847  -1.712  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.515  -3.335  -1.517  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.765  -2.268  -0.892  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.312  -2.787   0.153  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.809  -0.888   0.485  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.603   0.947  -1.849  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.158   0.697  -2.311  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.479   3.154  -2.242  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.176   2.594  -2.473  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.740   3.141  -0.117  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.191   4.530  -1.042  1.00  0.00           H  
HETATM   59  H15 UNL     1       1.170   5.615   0.836  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.546   1.566   0.290  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.684  -0.126   0.321  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.466   2.249   0.318  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.207   2.362  -1.332  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.970   1.224   2.246  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.780   0.004  -2.484  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.522  -3.731  -2.260  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.083  -4.065  -1.206  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.511  -4.088   1.119  1.00  0.00           H  
HETATM   69  H25 UNL     1       7.948  -3.591   3.040  1.00  0.00           H  
HETATM   70  H26 UNL     1       9.956  -2.283   2.778  1.00  0.00           H  
HETATM   71  H27 UNL     1      10.621  -1.399   0.560  1.00  0.00           H  
HETATM   72  H28 UNL     1       9.162  -1.899  -1.388  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.537  -0.982   1.069  1.00  0.00           H  
HETATM   74  H30 UNL     1      -6.315   1.899   1.288  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.700   0.882   3.391  1.00  0.00           H  
HETATM   76  H32 UNL     1      -7.446   1.270   3.399  1.00  0.00           H  
HETATM   77  H33 UNL     1      -6.891  -2.145   4.851  1.00  0.00           H  
HETATM   78  H34 UNL     1      -8.997   2.338   1.046  1.00  0.00           H  
HETATM   79  H35 UNL     1      -9.379   1.041   2.297  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   48
CONECT    3   49   50   51
CONECT    4    5   33   52
CONECT    5    6   53
CONECT    6    7    7    8
CONECT    8    9   14   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   12   13
CONECT   13   59
CONECT   14   15   60
CONECT   15   16   16   17
CONECT   17   18   22   61
CONECT   18   19   62   63
CONECT   19   20   20   21
CONECT   21   64
CONECT   22   23   65
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   66   67
CONECT   27   28   28   32
CONECT   28   29   68
CONECT   29   30   30   69
CONECT   30   31   70
CONECT   31   32   32   71
CONECT   32   72
CONECT   33   34   34   35
CONECT   35   36   73
CONECT   36   37   41   74
CONECT   37   38   75   76
CONECT   38   39   39   40
CONECT   40   77
CONECT   41   42   42   43
CONECT   43   44   78   79
END

HMDB0259962
     RDKit          3D
Z-Asp-Glu-Val-Asp-fluoromethylketone
 79 79  0  0  0  0  0  0  0  0999 V2000
   -4.3673   -0.6577   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -1.3559   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -2.4554   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -0.3505   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.4231   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    0.4758   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -0.1665    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.2582   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.6263   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    3.5473   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    3.8732    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    3.3323    1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    4.7809    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    1.1666   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.4842   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -0.0337   -2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    0.3814   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    1.7953   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    1.7987    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    1.6456   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    1.9696    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.3473   -1.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.5086   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -1.9487    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -2.1597   -1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -3.3128   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -3.0293   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -3.4951    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   -3.2177    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -2.4595    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -1.9817    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842   -2.2760   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    0.5445    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    1.7768   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    0.0433    0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521    0.8322    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.5878    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104   -0.8087    3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2178   -1.6831    2.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917   -1.1801    4.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704    0.5817    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.2526   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129    1.2676    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1677    0.8151    0.4768 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.4240   -3.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -1.2957   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.3132   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.8470   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -3.3352   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.2682   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -2.7866    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.8882    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.9470   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.6966   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    3.1537   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    2.5937   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    3.1413   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    4.5298   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    5.6147    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.5663    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -0.1256    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    2.2486    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    2.3621   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.2243    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.0040   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -3.7309   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -4.0651   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -4.0875    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485   -3.5906    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -2.2830    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -1.3990    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -1.8989   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -0.9824    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146    1.8991    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    0.8824    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.2701    3.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906   -2.1454    4.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9971    2.3382    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3789    1.0414    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 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  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 32 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 13 59  1  0
 14 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
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 26 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 40 77  1  0
 43 78  1  0
 43 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-{[2-({2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-5-fluoro-4-oxopentanoate	HMDB

Chemical Formula

C₂₇H₃₅FN₄O₁₂

Average Molecular Weight

626.591

Monoisotopic Molecular Weight

626.223550746

IUPAC Name

3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-carboxypropanamido)-4-carboxybutanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoic acid

Traditional Name

3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-carboxypropanamido)-4-carboxybutanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)OCC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)CF

InChI Identifier

InChI=1S/C27H35FN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)

InChI Key

WZFWAHASLGOYJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Glutamic acid or derivatives
Aspartic acid or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Benzyloxycarbonyl
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Gamma-keto acid
Fatty acyl
Benzenoid
N-acyl-amine
Keto acid
Fatty amide
Monocyclic benzene moiety
Alpha-haloketone
Carbamic acid ester
Secondary carboxylic acid amide
Carbonic acid derivative
Ketone
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
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	-0.04	ALOGPS
logP	-0.37	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	254.6 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	143.49 m³·mol⁻¹	ChemAxon
Polarizability	59.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	236.219	32859911
AllCCS	[M+H-H2O]+	235.565	32859911
AllCCS	[M+Na]+	236.937	32859911
AllCCS	[M+NH4]+	236.783	32859911
AllCCS	[M-H]-	228.146	32859911
AllCCS	[M+Na-2H]-	230.817	32859911
AllCCS	[M+HCOO]-	233.869	32859911
DeepCCS	[M+H]+	229.671	30932474
DeepCCS	[M-H]-	227.776	30932474
DeepCCS	[M-2H]-	261.016	30932474
DeepCCS	[M+Na]+	235.309	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Z-Asp-Glu-Val-Asp-fluoromethylketone	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)OCC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)CF	6143.5	Standard polar	33892256
Z-Asp-Glu-Val-Asp-fluoromethylketone	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)OCC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)CF	3000.5	Standard non polar	33892256
Z-Asp-Glu-Val-Asp-fluoromethylketone	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)OCC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)CF	4631.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Asp-Glu-Val-Asp-fluoromethylketone GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73158084

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-Asp-Glu-Val-Asp-fluoromethylketone (HMDB0259962)

MOL for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

3D MOL for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

3D SDF for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

3D-SDF for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

PDB for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

3D PDB for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

SMILES for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

INCHI for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

Structure for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

3D Structure for HMDB0259962 (Z-Asp-Glu-Val-Asp-fluoromethylketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra