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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:46:43 UTC

Update Date

2021-09-26 23:06:31 UTC

HMDB ID

HMDB0253362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine

Description

2-[(2-{[2-({2-[bis(prop-2-en-1-yl)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-methylpentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[bis(prop-2-en-1-yl)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 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


  Mrv1652309112113472D          

 44 45  0  0  0  0            999 V2000
   -8.3993   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389   -3.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5891   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
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  9 10  1  0  0  0  0
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 31 36  1  0  0  0  0
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 29 38  1  0  0  0  0
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 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

HMDB0253362
     RDKit          3D
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine
 90 91  0  0  0  0  0  0  0  0999 V2000
   -6.3681   -4.7444    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -3.7656    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -3.3858    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0997    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.0217    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.5778    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    0.6697    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.9165    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -1.9780   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5484   -0.2361    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4990    5.3516   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  3
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 41 89  1  0
 44 90  1  0
M  END


  Mrv1652309112113472D          

 44 45  0  0  0  0            999 V2000
   -8.3993   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5090   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2389   -3.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0786   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6988    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8085   -2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1081   -3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -4.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -5.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -5.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -6.0707    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N4O6/c1-7-18-38(19-8-2)29(22-25-14-16-26(39)17-15-25)31(41)37-34(5,6)33(44)36-27(21-24-12-10-9-11-13-24)30(40)35-28(32(42)43)20-23(3)4/h7-17,23,27-29,39H,1-2,18-22H2,3-6H3,(H,35,40)(H,36,44)(H,37,41)(H,42,43)

> <INCHI_KEY>
BGJPRBZZLWCLJW-UHFFFAOYSA-N

> <FORMULA>
C34H46N4O6

> <MOLECULAR_WEIGHT>
606.764

> <EXACT_MASS>
606.341735217

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.43747369011973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
2.295466531956522

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503509002937992

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7832887345426305

> <JCHEM_PKA_STRONGEST_BASIC>
6.570217135598959

> <JCHEM_POLAR_SURFACE_AREA>
148.07

> <JCHEM_REFRACTIVITY>
170.39

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253362
     RDKit          3D
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine
 90 91  0  0  0  0  0  0  0  0999 V2000
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   -4.5906   -3.3858    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0997    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.0217    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1486    0.6697    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3427   -1.0055   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4315    0.8544   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8945    1.6500    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3355   -0.5537   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    0.2928   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.2379    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3162    1.2027   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.9565    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    1.1575    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    1.7710    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717    0.7052    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5244    3.2718   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    3.3250   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    4.4315    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340   -5.2309    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3993   -5.0104    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670   -3.3380    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -3.6929    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9654    1.8081   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    2.2031   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.6288   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.0941    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.4167    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.7329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.8562    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.1386    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.9714    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.5257    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1150   -0.5818   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2682   -1.6584   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6337   -2.4661   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1841    1.2761   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    0.6742   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4443    0.2178    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147    2.0874    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    1.0029    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2132    0.5733   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -0.2361    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4949    2.7369   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4990    5.3516   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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 44 90  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -15.679  -1.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.175  -3.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.158  -2.019   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.150  -3.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.654  -4.638   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.646  -5.802   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -14.166  -4.929   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0     -10.638  -2.892   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.630  -4.056   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.134  -5.511   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.117  -3.765   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.613  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.621  -1.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.134  -1.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.142  -0.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.638   1.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.126   1.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.117   0.309   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -7.109  -4.929   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.597  -4.638   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.093  -3.183   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.589  -5.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.753  -6.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.425  -4.794   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.581  -6.967   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.068  -6.675   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.564  -5.220   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.060  -7.840   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.452  -7.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.956  -6.093   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.052  -4.929   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.452  -3.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.964  -3.183   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.972  -4.347   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.468  -5.802   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.468  -1.728   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -1.564  -9.295   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.556 -10.459   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.060 -11.914   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.052 -13.078   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.077  -9.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.581 -11.041   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.093 -11.332   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   29   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0253362
HETATM    1  C1  UNL     1      -6.368  -4.744   0.872  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.991  -3.766   1.744  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.591  -3.386   1.858  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.121  -2.100   1.575  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.433  -1.022   2.376  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.842  -0.578   2.332  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.149   0.670   1.894  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.469  -1.916   0.330  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.263  -1.978  -0.925  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.343  -1.005  -1.097  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.644  -1.339  -0.812  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.691  -0.428  -0.943  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.431   0.854  -1.372  1.00  0.00           C  
HETATM   14  O1  UNL     1      -8.481   1.754  -1.498  1.00  0.00           O  
HETATM   15  C13 UNL     1      -6.123   1.170  -1.654  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.097   0.265  -1.521  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.321  -0.996   0.299  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.961  -0.494  -0.785  1.00  0.00           O  
HETATM   19  N2  UNL     1      -1.595  -0.650   1.458  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.482   0.275   1.422  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.894   1.650   0.894  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.089   0.497   2.912  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.695  -0.190   0.688  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.867  -1.395   0.432  1.00  0.00           O  
HETATM   25  N3  UNL     1       1.660   0.752   0.249  1.00  0.00           N  
HETATM   26  C20 UNL     1       2.870   0.509  -0.448  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.831   0.779  -1.943  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.836  -0.100  -2.639  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.240  -1.374  -3.056  1.00  0.00           C  
HETATM   30  C24 UNL     1       1.343  -2.169  -3.705  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.058  -1.796  -3.980  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.336  -0.554  -3.574  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.554   0.293  -2.903  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.031   1.238   0.155  1.00  0.00           C  
HETATM   35  O4  UNL     1       3.846   1.918   1.215  1.00  0.00           O  
HETATM   36  N4  UNL     1       5.316   1.203  -0.403  1.00  0.00           N  
HETATM   37  C29 UNL     1       6.402   1.957   0.249  1.00  0.00           C  
HETATM   38  C30 UNL     1       7.644   1.158   0.285  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.859   1.771   0.913  1.00  0.00           C  
HETATM   40  C32 UNL     1       9.972   0.705   0.837  1.00  0.00           C  
HETATM   41  C33 UNL     1       9.411   2.952   0.117  1.00  0.00           C  
HETATM   42  C34 UNL     1       6.524   3.272  -0.474  1.00  0.00           C  
HETATM   43  O5  UNL     1       6.358   3.325  -1.731  1.00  0.00           O  
HETATM   44  O6  UNL     1       6.809   4.431   0.215  1.00  0.00           O  
HETATM   45  H1  UNL     1      -5.634  -5.231   0.271  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.399  -5.010   0.800  1.00  0.00           H  
HETATM   47  H3  UNL     1      -6.767  -3.338   2.335  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.185  -3.693   2.900  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.020  -4.105   1.154  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.228  -1.217   3.484  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.829  -0.087   2.179  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.673  -1.176   2.646  1.00  0.00           H  
HETATM   53  H9  UNL     1      -5.347   1.314   1.585  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.169   0.991   1.862  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.874  -2.963   0.251  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.553  -1.848  -1.791  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.647  -3.034  -1.092  1.00  0.00           H  
HETATM   58  H14 UNL     1      -6.978  -2.326  -0.480  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.710  -0.689  -0.717  1.00  0.00           H  
HETATM   60  H16 UNL     1      -8.965   1.808  -2.390  1.00  0.00           H  
HETATM   61  H17 UNL     1      -5.935   2.203  -1.994  1.00  0.00           H  
HETATM   62  H18 UNL     1      -4.119   0.629  -1.782  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.848  -1.094   2.359  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.309   2.417   1.464  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.617   1.733  -0.184  1.00  0.00           H  
HETATM   66  H22 UNL     1      -1.959   1.856   1.030  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.781   1.139   2.999  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.935   0.971   3.458  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.016  -0.526   3.333  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.438   1.779   0.479  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.115  -0.582  -0.382  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.438   1.828  -2.032  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.827   0.717  -2.389  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.268  -1.658  -2.828  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.659  -3.172  -4.036  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.634  -2.466  -4.510  1.00  0.00           H  
HETATM   77  H33 UNL     1      -1.356  -0.238  -3.784  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.184   1.276  -2.609  1.00  0.00           H  
HETATM   79  H35 UNL     1       5.534   0.674  -1.248  1.00  0.00           H  
HETATM   80  H36 UNL     1       6.038   2.233   1.264  1.00  0.00           H  
HETATM   81  H37 UNL     1       7.964   0.782  -0.716  1.00  0.00           H  
HETATM   82  H38 UNL     1       7.444   0.218   0.899  1.00  0.00           H  
HETATM   83  H39 UNL     1       8.715   2.087   1.942  1.00  0.00           H  
HETATM   84  H40 UNL     1      10.839   1.003   1.422  1.00  0.00           H  
HETATM   85  H41 UNL     1      10.213   0.573  -0.231  1.00  0.00           H  
HETATM   86  H42 UNL     1       9.548  -0.236   1.217  1.00  0.00           H  
HETATM   87  H43 UNL     1       8.891   3.059  -0.834  1.00  0.00           H  
HETATM   88  H44 UNL     1      10.495   2.737  -0.182  1.00  0.00           H  
HETATM   89  H45 UNL     1       9.370   3.893   0.681  1.00  0.00           H  
HETATM   90  H46 UNL     1       6.499   5.352  -0.100  1.00  0.00           H  
CONECT    1    2    2   45   46
CONECT    2    3   47
CONECT    3    4   48   49
CONECT    4    5    8
CONECT    5    6   50   51
CONECT    6    7    7   52
CONECT    7   53   54
CONECT    8    9   17   55
CONECT    9   10   56   57
CONECT   10   11   11   16
CONECT   11   12   58
CONECT   12   13   13   59
CONECT   13   14   15
CONECT   14   60
CONECT   15   16   16   61
CONECT   16   62
CONECT   17   18   18   19
CONECT   19   20   63
CONECT   20   21   22   23
CONECT   21   64   65   66
CONECT   22   67   68   69
CONECT   23   24   24   25
CONECT   25   26   70
CONECT   26   27   34   71
CONECT   27   28   72   73
CONECT   28   29   29   33
CONECT   29   30   74
CONECT   30   31   31   75
CONECT   31   32   76
CONECT   32   33   33   77
CONECT   33   78
CONECT   34   35   35   36
CONECT   36   37   79
CONECT   37   38   42   80
CONECT   38   39   81   82
CONECT   39   40   41   83
CONECT   40   84   85   86
CONECT   41   87   88   89
CONECT   42   43   43   44
CONECT   44   90
END

HMDB0253362
     RDKit          3D
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine
 90 91  0  0  0  0  0  0  0  0999 V2000
   -6.3681   -4.7444    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -3.7656    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -3.3858    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0997    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.0217    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.5778    2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    0.6697    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.9165    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -1.9780   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -1.0055   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.3393   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908   -0.4282   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.8544   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    1.7535   -1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    1.1702   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    0.2646   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -0.9961    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.4940   -0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -0.6502    1.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.2752    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    1.6500    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.4967    2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.1903    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.3953    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.7522    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.5095   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.7789   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.0998   -2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -1.3739   -3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.1688   -3.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.7956   -3.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -0.5537   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    0.2928   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.2379    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    1.9184    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    1.2027   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.9565    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    1.1575    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    1.7710    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717    0.7052    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    2.9524    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    3.2718   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    3.3250   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    4.4315    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340   -5.2309    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3993   -5.0104    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670   -3.3380    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -3.6929    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -4.1047    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -1.2174    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -0.0867    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733   -1.1758    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.3136    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    0.9913    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -2.9632    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -1.8477   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -3.0343   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778   -2.3261   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7098   -0.6887   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9654    1.8081   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    2.2031   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.6288   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.0941    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.4167    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.7329   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.8562    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.1386    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.9714    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.5257    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.7789    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -0.5818   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    1.8280   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.7174   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -1.6584   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -3.1722   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -2.4661   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.2380   -3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.2761   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    0.6742   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    2.2326    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637    0.7820   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.2178    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147    2.0874    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    1.0029    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2132    0.5733   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -0.2361    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908    3.0587   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4949    2.7369   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3697    3.8932    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    5.3516   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 15 16  2  0
  8 17  1  0
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  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  5 50  1  0
  5 51  1  0
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  8 55  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-{[2-({2-[bis(prop-2-en-1-yl)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-methylpentanoate	Generator
N,N-Diallyl-tyrosyl-a-aminoisobutyrate-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-a-aminoisobutyric acid-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-alpha-aminoisobutyrate-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-α-aminoisobutyrate-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-α-aminoisobutyric acid-phenylalanyl-leucine	Generator

Chemical Formula

C₃₄H₄₆N₄O₆

Average Molecular Weight

606.764

Monoisotopic Molecular Weight

606.341735217

IUPAC Name

2-[2-(2-{2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

Traditional Name

2-[2-(2-{2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O

InChI Identifier

InChI=1S/C34H46N4O6/c1-7-18-38(19-8-2)29(22-25-14-16-26(39)17-15-25)31(41)37-34(5,6)33(44)36-27(21-24-12-10-9-11-13-24)30(40)35-28(32(42)43)20-23(3)4/h7-17,23,27-29,39H,1-2,18-22H2,3-6H3,(H,35,40)(H,36,44)(H,37,41)(H,42,43)

InChI Key

BGJPRBZZLWCLJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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)

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	3.78	ALOGPS
logP	2.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	6.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.07 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	170.39 m³·mol⁻¹	ChemAxon
Polarizability	65.44 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	240.693	30932474
DeepCCS	[M-H]-	238.621	30932474
DeepCCS	[M-2H]-	271.863	30932474
DeepCCS	[M+Na]+	246.448	30932474
AllCCS	[M+H]+	252.0	32859911
AllCCS	[M+H-H2O]+	250.9	32859911
AllCCS	[M+NH4]+	253.0	32859911
AllCCS	[M+Na]+	253.3	32859911
AllCCS	[M-H]-	243.2	32859911
AllCCS	[M+Na-2H]-	245.8	32859911
AllCCS	[M+HCOO]-	248.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O	5389.7	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O	3113.5	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O	4276.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4043.5	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4005.0	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5196.1	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #10	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4015.2	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #10	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4116.2	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #10	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5369.0	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3978.1	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3940.4	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5123.3	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3988.1	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3930.7	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5190.1	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4035.3	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4078.7	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5267.3	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4079.2	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4054.4	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5309.1	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #6	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4007.4	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #6	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3995.1	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #6	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5249.1	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #7	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3977.9	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #7	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4064.6	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #7	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5234.1	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #8	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4013.7	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #8	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4054.6	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #8	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5290.2	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #9	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3939.3	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #9	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3984.5	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,3TMS,isomer #9	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5225.7	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4019.9	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4074.6	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4922.4	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4046.8	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4068.7	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4980.2	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3982.0	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3998.1	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4918.4	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4061.2	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4131.2	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5047.4	Standard polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3994.4	Semi standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4132.4	Standard non polar	33892256
N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine,4TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(C(C)(C)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5014.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 10V, Negative-QTOF	splash10-0a4i-0092022000-198f92919deab5965232	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 20V, Negative-QTOF	splash10-02u0-2746290000-7028a43a17938e71f38d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 40V, Negative-QTOF	splash10-014l-5963520000-ca825b6292cf0ac9f910	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 10V, Positive-QTOF	splash10-0cdi-0103295000-7255e9b47c97675345c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 20V, Positive-QTOF	splash10-0229-3251490000-4619f2837a2aac808cd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine 40V, Positive-QTOF	splash10-05mo-9240310000-d56b580c5e0b80e73048	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

9933081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11758380

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 N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine (HMDB0253362)

MOL for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D MOL for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D SDF for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D-SDF for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

PDB for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D PDB for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

SMILES for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

INCHI for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

Structure for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D Structure for HMDB0253362 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra