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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:45:51 UTC

Update Date

2021-09-26 23:06:30 UTC

HMDB ID

HMDB0253349

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu

Description

N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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


  Mrv1652309112113462D          

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M  END

HMDB0253349
     RDKit          3D
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu
 91 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112113462D          

 45 46  0  0  0  0            999 V2000
    4.3429  -10.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0887   -9.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895   -9.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183  -10.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615   -9.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2327   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759   -6.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488   -6.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776   -7.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6056   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624   -9.3055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344   -8.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6353   -8.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -8.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -8.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2370   -9.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5802   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3810   -8.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9531   -7.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7243   -6.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539   -7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259   -7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1268   -7.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6988   -6.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -6.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7285   -7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1565   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3556   -8.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5293   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9827   -8.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836   -8.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0124   -9.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4404  -10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4107   -9.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6395   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0675  -10.4945    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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 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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253349

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N4O6S/c1-5-17-38(18-6-2)29(21-26-12-14-27(39)15-13-26)32(41)36-23-31(40)35-16-19-45-30(22-25-10-8-7-9-11-25)33(42)37-28(34(43)44)20-24(3)4/h5-15,24,28-30,39H,1-2,16-23H2,3-4H3,(H,35,40)(H,36,41)(H,37,42)(H,43,44)

> <INCHI_KEY>
CZRZYRKTYLLLRL-UHFFFAOYSA-N

> <FORMULA>
C34H46N4O6S

> <MOLECULAR_WEIGHT>
638.82

> <EXACT_MASS>
638.313806391

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.0256704909921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
1.7916818382185264

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504141501140122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.823625344938321

> <JCHEM_PKA_STRONGEST_BASIC>
6.571005285267504

> <JCHEM_POLAR_SURFACE_AREA>
148.07

> <JCHEM_REFRACTIVITY>
178.45629999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253349
     RDKit          3D
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu
 91 92  0  0  0  0  0  0  0  0999 V2000
   -6.1837    1.3820    3.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    1.9274    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    1.0725    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.4798    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    2.7440   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    3.5242   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469    3.2961   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    0.5088   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881   -0.4881   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -1.3971    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -2.5859    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -3.5325    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -3.3207    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7183   -2.1456    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -1.2251    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -0.1902   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -1.0750   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    0.0173   -1.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7812   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.5300   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2702   -2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    0.4185   -0.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.5600   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.7058    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.6074    0.4622 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.4942   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -1.7254   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.5206   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -1.8550   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0291   -1.0567   -5.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.7086   -5.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1292    0.3403   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5081    1.2247    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    1.4334    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.3090    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098    2.8222    3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -1.1968    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -2.2091    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2971   -1.0532    1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5451    2.0434    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2651   -1.9515    3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -0.3069    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    0.6911   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.8712   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2915    1.0390   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    0.8483   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    1.3685    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.8364    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3439   -2.6271   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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 45 91  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       8.107 -19.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.602 -19.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.029 -21.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.164 -18.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.591 -20.329   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.086 -20.699   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.524 -21.439   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      13.232 -17.740   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.727 -18.110   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.154 -19.590   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.795 -17.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.368 -15.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.436 -14.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.008 -12.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.076 -11.822   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.571 -12.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.998 -13.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.930 -14.781   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      17.290 -17.370   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      18.358 -16.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.852 -16.631   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      20.920 -15.521   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      22.415 -15.891   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.842 -17.370   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.483 -14.781   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      24.978 -15.151   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      26.046 -14.041   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.619 -12.562   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      27.541 -14.411   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.608 -13.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.103 -13.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.171 -12.562   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.666 -12.932   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.093 -14.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.025 -15.521   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.530 -15.151   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      34.588 -14.781   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      27.968 -15.891   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      29.463 -16.261   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.890 -17.740   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.822 -18.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.900 -17.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.327 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.259 -19.590   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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35                                                            
CONECT   39   30   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

COMPND    HMDB0253349
HETATM    1  C1  UNL     1      -6.184   1.382   3.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.599   1.927   2.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.073   1.072   1.450  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.717   1.480   0.243  1.00  0.00           N  
HETATM    5  C4  UNL     1      -5.307   2.744  -0.198  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.232   3.524  -1.048  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.447   3.296  -1.408  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.024   0.509  -0.709  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.088  -0.488  -0.440  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.061  -1.397   0.655  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.363  -2.586   0.556  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.324  -3.533   1.547  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.011  -3.321   2.729  1.00  0.00           C  
HETATM   14  O1  UNL     1      -6.973  -4.272   3.728  1.00  0.00           O  
HETATM   15  C13 UNL     1      -7.718  -2.146   2.861  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.740  -1.225   1.864  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.843  -0.190  -1.365  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.134  -1.075  -2.255  1.00  0.00           O  
HETATM   19  N2  UNL     1      -3.490   0.017  -1.110  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.538  -0.781  -1.849  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.143  -0.530  -1.542  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.309  -1.270  -2.197  1.00  0.00           O  
HETATM   23  N3  UNL     1      -0.675   0.418  -0.625  1.00  0.00           N  
HETATM   24  C18 UNL     1       0.751   0.560  -0.401  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.298  -0.706   0.156  1.00  0.00           C  
HETATM   26  S1  UNL     1       3.085  -0.607   0.462  1.00  0.00           S  
HETATM   27  C20 UNL     1       4.007  -0.494  -1.096  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.925  -1.725  -1.929  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.699  -1.521  -3.174  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.020  -1.855  -3.331  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.694  -1.629  -4.527  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.029  -1.057  -5.588  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.693  -0.709  -5.456  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.050  -0.941  -4.265  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.413  -0.172  -0.798  1.00  0.00           C  
HETATM   36  O4  UNL     1       6.129   0.340  -1.679  1.00  0.00           O  
HETATM   37  N4  UNL     1       5.949  -0.444   0.476  1.00  0.00           N  
HETATM   38  C29 UNL     1       7.321  -0.147   0.781  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.508   1.225   1.387  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.769   1.433   2.653  1.00  0.00           C  
HETATM   41  C32 UNL     1       5.282   1.309   2.579  1.00  0.00           C  
HETATM   42  C33 UNL     1       7.110   2.822   3.175  1.00  0.00           C  
HETATM   43  C34 UNL     1       7.973  -1.197   1.586  1.00  0.00           C  
HETATM   44  O5  UNL     1       7.329  -2.209   1.935  1.00  0.00           O  
HETATM   45  O6  UNL     1       9.297  -1.053   1.952  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.321   0.332   3.717  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.545   2.043   4.397  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.466   2.991   2.496  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.242   0.024   1.746  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.962   1.294   1.459  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.296   2.650  -0.728  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.034   3.454   0.645  1.00  0.00           H  
HETATM   53  H8  UNL     1      -5.776   4.468  -1.432  1.00  0.00           H  
HETATM   54  H9  UNL     1      -7.974   4.000  -2.054  1.00  0.00           H  
HETATM   55  H10 UNL     1      -8.027   2.453  -1.090  1.00  0.00           H  
HETATM   56  H11 UNL     1      -6.423   1.087  -1.621  1.00  0.00           H  
HETATM   57  H12 UNL     1      -8.072   0.094  -0.493  1.00  0.00           H  
HETATM   58  H13 UNL     1      -7.161  -1.106  -1.392  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.788  -2.847  -0.345  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.769  -4.465   1.454  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.229  -4.205   4.434  1.00  0.00           H  
HETATM   62  H17 UNL     1      -8.265  -1.952   3.774  1.00  0.00           H  
HETATM   63  H18 UNL     1      -8.282  -0.307   1.948  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.087   0.691  -0.449  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.753  -1.871  -1.611  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.728  -0.724  -2.950  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.292   1.039  -0.085  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.228   0.848  -1.368  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.974   1.368   0.342  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.833  -0.836   1.177  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.047  -1.622  -0.402  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.618   0.348  -1.726  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.344  -2.627  -1.418  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.888  -1.974  -2.238  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.545  -2.304  -2.505  1.00  0.00           H  
HETATM   76  H31 UNL     1       7.730  -1.885  -4.669  1.00  0.00           H  
HETATM   77  H32 UNL     1       6.525  -0.862  -6.546  1.00  0.00           H  
HETATM   78  H33 UNL     1       4.198  -0.260  -6.313  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.995  -0.672  -4.137  1.00  0.00           H  
HETATM   80  H35 UNL     1       5.334  -0.874   1.197  1.00  0.00           H  
HETATM   81  H36 UNL     1       7.919  -0.065  -0.199  1.00  0.00           H  
HETATM   82  H37 UNL     1       8.586   1.399   1.600  1.00  0.00           H  
HETATM   83  H38 UNL     1       7.205   1.989   0.645  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.110   0.738   3.455  1.00  0.00           H  
HETATM   85  H40 UNL     1       4.838   2.214   3.101  1.00  0.00           H  
HETATM   86  H41 UNL     1       4.947   1.447   1.525  1.00  0.00           H  
HETATM   87  H42 UNL     1       4.860   0.446   3.095  1.00  0.00           H  
HETATM   88  H43 UNL     1       8.067   3.173   2.710  1.00  0.00           H  
HETATM   89  H44 UNL     1       7.172   2.837   4.274  1.00  0.00           H  
HETATM   90  H45 UNL     1       6.321   3.517   2.868  1.00  0.00           H  
HETATM   91  H46 UNL     1       9.875  -0.269   1.741  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4   49   50
CONECT    4    5    8
CONECT    5    6   51   52
CONECT    6    7    7   53
CONECT    7   54   55
CONECT    8    9   17   56
CONECT    9   10   57   58
CONECT   10   11   11   16
CONECT   11   12   59
CONECT   12   13   13   60
CONECT   13   14   15
CONECT   14   61
CONECT   15   16   16   62
CONECT   16   63
CONECT   17   18   18   19
CONECT   19   20   64
CONECT   20   21   65   66
CONECT   21   22   22   23
CONECT   23   24   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27
CONECT   27   28   35   72
CONECT   28   29   73   74
CONECT   29   30   30   34
CONECT   30   31   75
CONECT   31   32   32   76
CONECT   32   33   77
CONECT   33   34   34   78
CONECT   34   79
CONECT   35   36   36   37
CONECT   37   38   80
CONECT   38   39   43   81
CONECT   39   40   82   83
CONECT   40   41   42   84
CONECT   41   85   86   87
CONECT   42   88   89   90
CONECT   43   44   44   45
CONECT   45   91
END

HMDB0253349
     RDKit          3D
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu
 91 92  0  0  0  0  0  0  0  0999 V2000
   -6.1837    1.3820    3.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    1.9274    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    1.0725    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.4798    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    2.7440   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    3.5242   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469    3.2961   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    0.5088   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881   -0.4881   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -1.3971    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -2.5859    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -3.5325    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -3.3207    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9731   -4.2715    3.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183   -2.1456    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -1.2251    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -0.1902   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -1.0750   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    0.0173   -1.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7812   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.5300   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2702   -2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    0.4185   -0.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.5600   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.7058    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.6074    0.4622 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.4942   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -1.7254   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.5206   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -1.8550   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   -1.6295   -4.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -1.0567   -5.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.7086   -5.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.9414   -4.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.1722   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    0.3403   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -0.4436    0.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213   -0.1475    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081    1.2247    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    1.4334    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.3090    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098    2.8222    3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -1.1968    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -2.2091    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2971   -1.0532    1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211    0.3320    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5451    2.0434    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    2.9906    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    0.0239    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    1.2945    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.6495   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    3.4543    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    4.4684   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9743    3.9998   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0275    2.4531   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    1.0867   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0723    0.0943   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -1.1057   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -2.8473   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -4.4651    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291   -4.2054    4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2651   -1.9515    3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -0.3069    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    0.6911   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.8712   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -0.7235   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.0390   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    0.8483   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    1.3685    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.8364    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.6222   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3483   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -2.6271   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -1.9737   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -2.3036   -2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -1.8854   -4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -0.8617   -6.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.2596   -6.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.6720   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -0.8737    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -0.0650   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    1.3991    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    1.9893    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095    0.7383    3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    2.2139    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    1.4466    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.4456    3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    3.1728    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    2.8373    4.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    3.5171    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751   -0.2687    1.7415 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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 38 43  1  0
 43 44  2  0
 43 45  1  0
 16 10  1  0
 34 29  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 45 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ICI 154129, (R-(r,s))-isomer	HMDB
ICI 154129, (S-(r,r))-isomer	HMDB
N,N-Bis(allyl)-tyrosyl-glycyl-glycyl-psi-methylthio-phenylalanyl-leucine	HMDB

Chemical Formula

C₃₄H₄₆N₄O₆S

Average Molecular Weight

638.82

Monoisotopic Molecular Weight

638.313806391

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H46N4O6S/c1-5-17-38(18-6-2)29(21-26-12-14-27(39)15-13-26)32(41)36-23-31(40)35-16-19-45-30(22-25-10-8-7-9-11-25)33(42)37-28(34(43)44)20-24(3)4/h5-15,24,28-30,39H,1-2,16-23H2,3-4H3,(H,35,40)(H,36,41)(H,37,42)(H,43,44)

InChI Key

CZRZYRKTYLLLRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
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
Fatty amide
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Sulfenyl compound
Monocarboxylic acid or derivatives
Dialkylthioether
Carboxylic acid
Thioether
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.84	ALOGPS
logP	1.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.82	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	21	ChemAxon
Refractivity	178.46 m³·mol⁻¹	ChemAxon
Polarizability	70.03 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]+	243.696	30932474
DeepCCS	[M-H]-	241.301	30932474
DeepCCS	[M-2H]-	274.186	30932474
DeepCCS	[M+Na]+	249.609	30932474
AllCCS	[M+H]+	255.6	32859911
AllCCS	[M+H-H2O]+	254.9	32859911
AllCCS	[M+NH4]+	256.2	32859911
AllCCS	[M+Na]+	256.4	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	233.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.4268 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2810.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	148.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	629.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	649.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	153.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1298.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	689.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1943.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	166.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	159.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)SCCNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O	5477.6	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)SCCNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O	3281.4	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)SCCNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O	4848.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)NCCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4505.8	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)NCCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4298.1	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #1	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)NCCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5840.1	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #10	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N(CCSC(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	4495.3	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #10	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N(CCSC(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	4423.3	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #10	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N(CCSC(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	6132.6	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4501.6	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4289.0	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #2	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5910.2	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)NCCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4491.8	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)NCCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4238.5	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #3	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)NCCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5858.3	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4545.2	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4393.4	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #4	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6024.9	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)NCCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4536.4	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)NCCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4343.4	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #5	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)NCCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5956.1	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #6	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4540.1	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #6	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4338.6	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #6	C=CCN(CC=C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)N(CCSC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6018.2	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #7	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N(CCSC(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	4458.9	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #7	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N(CCSC(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	4368.8	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #7	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)N(CCSC(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	6018.0	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #8	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)NCCSC(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	4442.8	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #8	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)NCCSC(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	4327.5	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #8	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)N(CC(=O)NCCSC(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	5956.4	Standard polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #9	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)NCC(=O)N(CCSC(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	4430.0	Semi standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #9	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)NCC(=O)N(CCSC(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	4332.1	Standard non polar	33892256
N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu,3TMS,isomer #9	C=CCN(CC=C)C(CC1=CC=C(O)C=C1)C(=O)NCC(=O)N(CCSC(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	6020.6	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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 10V, Positive-QTOF	splash10-000i-0000169000-ee756b9c075da78cd727	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 20V, Positive-QTOF	splash10-0uyl-3002960000-357902b5a4a3a1b84e7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 40V, Positive-QTOF	splash10-0036-9302700000-4db6d747776a8005aeb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 10V, Negative-QTOF	splash10-001c-0890168000-eb1b96b6025dedcc45cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 20V, Negative-QTOF	splash10-0007-7981571000-9abdbc7847c5c12dea72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu 40V, Negative-QTOF	splash10-0f7c-5891010000-34cdf3f1c6cd86c1b0f9	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

9939400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11764709

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-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu (HMDB0253349)

MOL for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

3D MOL for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

3D SDF for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

3D-SDF for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

PDB for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

3D PDB for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

SMILES for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

INCHI for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

Structure for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

3D Structure for HMDB0253349 (N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra