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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:53:01 UTC

Update Date

2021-09-26 23:16:51 UTC

HMDB ID

HMDB0259346

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyr-pro-phe-pro-gly-pro-ile

Description

2-({[1-(2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-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-({[1-(2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyr-pro-phe-pro-gly-pro-ile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyr-pro-phe-pro-gly-pro-ile 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


  Mrv1652309112123532D          

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M  END

HMDB0259346
     RDKit          3D
Tyr-pro-phe-pro-gly-pro-ile
112116  0  0  0  0  0  0  0  0999 V2000
  -11.2070    3.1516    2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112123532D          

 57 61  0  0  0  0            999 V2000
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 35 36  1  0  0  0  0
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 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 41 45  1  0  0  0  0
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 53 56  1  0  0  0  0
 48 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259346

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-21-48(31)40(55)30(23-26-10-5-4-6-11-26)44-37(52)33-14-9-20-47(33)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,56,57)

> <INCHI_KEY>
RKYJTDSQXOMDAD-UHFFFAOYSA-N

> <FORMULA>
C41H55N7O9

> <MOLECULAR_WEIGHT>
789.931

> <EXACT_MASS>
789.406126379

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.52034641534945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-1.4724133981126932

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510002295790699

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681767273352929

> <JCHEM_PKA_STRONGEST_BASIC>
7.719966502829926

> <JCHEM_POLAR_SURFACE_AREA>
231.78

> <JCHEM_REFRACTIVITY>
207.6706

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259346
     RDKit          3D
Tyr-pro-phe-pro-gly-pro-ile
112116  0  0  0  0  0  0  0  0999 V2000
  -11.2070    3.1516    2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8219    2.1799    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4388    0.2409    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888   -0.5839    1.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.8813    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488   -0.4100   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -1.7134    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715   -3.0922    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -3.9346    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2692   -2.0059   -0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.4943   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -1.9224   -1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4246   -1.5446   -3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.4312   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8426    3.8727   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    2.7657   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032    2.3097   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    1.2793   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8535    0.7464    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    1.2981    2.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    1.1080    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542    0.5944    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590    1.4063    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0758    0.9795   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6208   -0.2776   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -0.6435   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184   -1.0595    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   -0.6512    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5886   -0.6945    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3699   -1.9111    1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.3844    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3138    3.1669    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7736    2.9125    3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9442    4.1969    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6007    2.8287    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7374    1.6338    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9604    0.8026    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221    1.4771    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7461    2.9845    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    2.4021    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2953    0.7052   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843   -0.9575    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -1.1894    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -3.0869    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -3.4023    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -4.6784    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -4.4173   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -3.5413   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -2.5152   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.4633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.8164    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -0.3431   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    1.6732   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -0.0501   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.2160   -4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -2.0177   -4.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -2.1701   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -2.0252   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.8565   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.8875    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.3159    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.7515    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.4917   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -3.5552   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -5.4893   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -5.3563   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -3.3082    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.7343   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    3.3948    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.6910   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    5.0509   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    3.5518   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    4.7218   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    3.1345   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.9116   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -0.3655    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.7679    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    0.5329    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    0.6681    3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    2.1953    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891    2.3950    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669    1.5963   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936   -0.4562   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4129   -2.0292    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077   -1.2585    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6989   -0.6163    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -3.555 -13.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.221 -14.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.221 -15.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.555 -16.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.888 -16.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.446 -15.617   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.780 -16.387   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.446 -14.077   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.888 -17.927   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.446 -18.697   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.780 -17.927   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.446 -20.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.800 -21.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.324 -22.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.216 -22.607   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.692 -21.142   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.157 -20.666   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.477 -19.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.301 -21.697   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.766 -21.221   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.910 -22.251   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.590 -23.758   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.375 -21.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.851 -20.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.391 -20.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.867 -21.775   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.621 -22.681   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.621 -24.221   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.287 -24.991   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.954 -24.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.954 -26.531   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.621 -27.301   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.621 -28.841   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.287 -29.611   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.953 -28.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.953 -27.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.287 -26.531   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.288 -24.221   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      13.622 -24.991   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.622 -26.531   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.955 -24.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.116 -22.689   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.623 -22.369   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.393 -23.702   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      16.362 -24.847   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      16.682 -26.353   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.538 -27.384   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.147 -26.829   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.467 -28.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.932 -28.811   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.076 -27.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.541 -28.257   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.861 -29.763   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.717 -30.794   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.252 -30.318   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      24.326 -30.239   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      19.292 -25.799   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   53                                                            
CONECT   57   48                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0259346
HETATM    1  C1  UNL     1     -11.207   3.152   2.689  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.822   2.180   1.590  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.684   1.309   1.958  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.427   2.094   2.287  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.439   0.241   0.950  1.00  0.00           C  
HETATM    6  N1  UNL     1      -8.289  -0.584   1.332  1.00  0.00           N  
HETATM    7  C6  UNL     1      -7.211  -0.881   0.466  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.249  -0.410  -0.692  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.057  -1.713   0.854  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.472  -3.092   1.322  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.422  -3.935   0.090  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.014  -3.011  -1.048  1.00  0.00           C  
HETATM   13  N2  UNL     1      -5.269  -2.006  -0.310  1.00  0.00           N  
HETATM   14  C11 UNL     1      -4.011  -1.494  -0.721  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.484  -1.922  -1.772  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.270  -0.457   0.047  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.028  -0.181  -0.609  1.00  0.00           N  
HETATM   18  C13 UNL     1      -1.982   0.320  -1.927  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.050   0.545  -2.537  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.691   0.593  -2.627  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.696  -0.136  -3.932  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.425  -1.545  -3.501  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.326  -1.431  -2.178  1.00  0.00           C  
HETATM   24  N4  UNL     1       0.413  -0.037  -1.843  1.00  0.00           N  
HETATM   25  C18 UNL     1       1.257   0.629  -0.969  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.117   1.968  -1.074  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.219   0.281  -0.002  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.523  -0.995   0.613  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.944  -2.176  -0.087  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.233  -2.309  -0.618  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.665  -3.475  -1.205  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.838  -4.563  -1.291  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.558  -4.481  -0.782  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.143  -3.305  -0.198  1.00  0.00           C  
HETATM   35  N5  UNL     1       3.454   1.104  -0.172  1.00  0.00           N  
HETATM   36  C27 UNL     1       3.687   2.275   0.531  1.00  0.00           C  
HETATM   37  O5  UNL     1       2.856   2.744   1.366  1.00  0.00           O  
HETATM   38  C28 UNL     1       4.951   3.043   0.329  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.685   4.303  -0.465  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.843   3.873  -1.909  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.859   2.766  -1.815  1.00  0.00           C  
HETATM   42  N6  UNL     1       5.903   2.310  -0.452  1.00  0.00           N  
HETATM   43  C32 UNL     1       6.794   1.279  -0.021  1.00  0.00           C  
HETATM   44  O6  UNL     1       7.596   0.776  -0.866  1.00  0.00           O  
HETATM   45  C33 UNL     1       6.853   0.746   1.350  1.00  0.00           C  
HETATM   46  N7  UNL     1       5.772   1.298   2.129  1.00  0.00           N  
HETATM   47  C34 UNL     1       8.172   1.108   2.011  1.00  0.00           C  
HETATM   48  C35 UNL     1       9.354   0.594   1.324  1.00  0.00           C  
HETATM   49  C36 UNL     1       9.959   1.406   0.363  1.00  0.00           C  
HETATM   50  C37 UNL     1      11.076   0.979  -0.321  1.00  0.00           C  
HETATM   51  C38 UNL     1      11.621  -0.278  -0.060  1.00  0.00           C  
HETATM   52  O7  UNL     1      12.743  -0.644  -0.780  1.00  0.00           O  
HETATM   53  C39 UNL     1      11.018  -1.059   0.882  1.00  0.00           C  
HETATM   54  C40 UNL     1       9.897  -0.651   1.580  1.00  0.00           C  
HETATM   55  C41 UNL     1     -10.589  -0.695   0.913  1.00  0.00           C  
HETATM   56  O8  UNL     1     -10.370  -1.911   1.281  1.00  0.00           O  
HETATM   57  O9  UNL     1     -11.875  -0.384   0.516  1.00  0.00           O  
HETATM   58  H1  UNL     1     -12.314   3.167   2.843  1.00  0.00           H  
HETATM   59  H2  UNL     1     -10.774   2.912   3.668  1.00  0.00           H  
HETATM   60  H3  UNL     1     -10.944   4.197   2.421  1.00  0.00           H  
HETATM   61  H4  UNL     1     -10.601   2.829   0.692  1.00  0.00           H  
HETATM   62  H5  UNL     1     -11.737   1.634   1.330  1.00  0.00           H  
HETATM   63  H6  UNL     1      -9.960   0.803   2.930  1.00  0.00           H  
HETATM   64  H7  UNL     1      -7.822   1.477   2.966  1.00  0.00           H  
HETATM   65  H8  UNL     1      -8.746   2.985   2.875  1.00  0.00           H  
HETATM   66  H9  UNL     1      -7.904   2.402   1.376  1.00  0.00           H  
HETATM   67  H10 UNL     1      -9.295   0.705  -0.048  1.00  0.00           H  
HETATM   68  H11 UNL     1      -8.284  -0.957   2.295  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.458  -1.189   1.644  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.466  -3.087   1.812  1.00  0.00           H  
HETATM   71  H14 UNL     1      -5.744  -3.402   2.103  1.00  0.00           H  
HETATM   72  H15 UNL     1      -5.593  -4.678   0.201  1.00  0.00           H  
HETATM   73  H16 UNL     1      -7.389  -4.417  -0.097  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.364  -3.541  -1.780  1.00  0.00           H  
HETATM   75  H18 UNL     1      -6.870  -2.515  -1.526  1.00  0.00           H  
HETATM   76  H19 UNL     1      -3.882   0.463   0.178  1.00  0.00           H  
HETATM   77  H20 UNL     1      -3.070  -0.816   1.083  1.00  0.00           H  
HETATM   78  H21 UNL     1      -1.135  -0.343  -0.105  1.00  0.00           H  
HETATM   79  H22 UNL     1      -0.548   1.673  -2.722  1.00  0.00           H  
HETATM   80  H23 UNL     1      -1.640  -0.050  -4.482  1.00  0.00           H  
HETATM   81  H24 UNL     1       0.176   0.216  -4.558  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.202  -2.018  -4.301  1.00  0.00           H  
HETATM   83  H26 UNL     1      -1.326  -2.170  -3.425  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.129  -2.025  -1.391  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.336  -1.856  -2.412  1.00  0.00           H  
HETATM   86  H29 UNL     1       1.812   0.888   0.996  1.00  0.00           H  
HETATM   87  H30 UNL     1       1.651  -1.316   1.307  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.310  -0.751   1.443  1.00  0.00           H  
HETATM   89  H32 UNL     1       4.949  -1.492  -0.588  1.00  0.00           H  
HETATM   90  H33 UNL     1       5.664  -3.555  -1.607  1.00  0.00           H  
HETATM   91  H34 UNL     1       4.156  -5.489  -1.748  1.00  0.00           H  
HETATM   92  H35 UNL     1       1.903  -5.356  -0.855  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.116  -3.308   0.188  1.00  0.00           H  
HETATM   94  H37 UNL     1       4.131   0.734  -0.860  1.00  0.00           H  
HETATM   95  H38 UNL     1       5.362   3.395   1.324  1.00  0.00           H  
HETATM   96  H39 UNL     1       3.649   4.691  -0.274  1.00  0.00           H  
HETATM   97  H40 UNL     1       5.451   5.051  -0.199  1.00  0.00           H  
HETATM   98  H41 UNL     1       3.885   3.552  -2.377  1.00  0.00           H  
HETATM   99  H42 UNL     1       5.228   4.722  -2.532  1.00  0.00           H  
HETATM  100  H43 UNL     1       6.850   3.135  -2.177  1.00  0.00           H  
HETATM  101  H44 UNL     1       5.516   1.912  -2.464  1.00  0.00           H  
HETATM  102  H45 UNL     1       6.720  -0.365   1.334  1.00  0.00           H  
HETATM  103  H46 UNL     1       6.118   1.768   2.993  1.00  0.00           H  
HETATM  104  H47 UNL     1       5.100   0.533   2.345  1.00  0.00           H  
HETATM  105  H48 UNL     1       8.164   0.668   3.038  1.00  0.00           H  
HETATM  106  H49 UNL     1       8.276   2.195   2.127  1.00  0.00           H  
HETATM  107  H50 UNL     1       9.589   2.395   0.110  1.00  0.00           H  
HETATM  108  H51 UNL     1      11.567   1.596  -1.080  1.00  0.00           H  
HETATM  109  H52 UNL     1      13.694  -0.456  -0.487  1.00  0.00           H  
HETATM  110  H53 UNL     1      11.413  -2.029   1.106  1.00  0.00           H  
HETATM  111  H54 UNL     1       9.408  -1.258   2.327  1.00  0.00           H  
HETATM  112  H55 UNL     1     -12.699  -0.616   1.056  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    5   63
CONECT    4   64   65   66
CONECT    5    6   55   67
CONECT    6    7   68
CONECT    7    8    8    9
CONECT    9   10   13   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   76   77
CONECT   17   18   78
CONECT   18   19   19   20
CONECT   20   21   24   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   35   86
CONECT   28   29   87   88
CONECT   29   30   30   34
CONECT   30   31   89
CONECT   31   32   32   90
CONECT   32   33   91
CONECT   33   34   34   92
CONECT   34   93
CONECT   35   36   94
CONECT   36   37   37   38
CONECT   38   39   42   95
CONECT   39   40   96   97
CONECT   40   41   98   99
CONECT   41   42  100  101
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   47  102
CONECT   46  103  104
CONECT   47   48  105  106
CONECT   48   49   49   54
CONECT   49   50  107
CONECT   50   51   51  108
CONECT   51   52   53
CONECT   52  109
CONECT   53   54   54  110
CONECT   54  111
CONECT   55   56   56   57
CONECT   57  112
END

HMDB0259346
     RDKit          3D
Tyr-pro-phe-pro-gly-pro-ile
112116  0  0  0  0  0  0  0  0999 V2000
  -11.2070    3.1516    2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8219    2.1799    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6839    1.3089    1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4271    2.0942    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4388    0.2409    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888   -0.5839    1.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.8813    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488   -0.4100   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -1.7134    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715   -3.0922    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -3.9346    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -3.0111   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -2.0059   -0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.4943   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -1.9224   -1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.4570    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.1813   -0.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.3198   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    0.5454   -2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.5927   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.1355   -3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -1.5446   -3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.4312   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -0.0371   -1.8426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    0.6289   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.9681   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.2807   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.9949    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -2.1756   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -2.3090   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -3.4752   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -4.5626   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -4.4805   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -3.3048   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.1040   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    2.2751    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.7438    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.0432    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    4.3026   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    3.8727   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    2.7657   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032    2.3097   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    1.2793   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962    0.7759   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535    0.7464    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    1.2981    2.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    1.1080    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542    0.5944    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590    1.4063    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0758    0.9795   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6208   -0.2776   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -0.6435   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184   -1.0595    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   -0.6512    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5886   -0.6945    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3699   -1.9111    1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.3844    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3138    3.1669    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7736    2.9125    3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9442    4.1969    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6007    2.8287    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7374    1.6338    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9604    0.8026    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221    1.4771    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7461    2.9845    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    2.4021    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2953    0.7052   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843   -0.9575    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -1.1894    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -3.0869    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -3.4023    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -4.6784    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -4.4173   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -3.5413   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -2.5152   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.4633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.8164    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -0.3431   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    1.6732   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -0.0501   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.2160   -4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -2.0177   -4.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -2.1701   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -2.0252   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.8565   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.8875    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.3159    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.7515    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.4917   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -3.5552   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -5.4893   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -5.3563   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -3.3082    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.7343   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    3.3948    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.6910   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    5.0509   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    3.5518   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    4.7218   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    3.1345   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.9116   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -0.3655    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.7679    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    0.5329    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    0.6681    3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    2.1953    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891    2.3950    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669    1.5963   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936   -0.4562   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4129   -2.0292    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077   -1.2585    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6989   -0.6163    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
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 14 16  1  0
 16 17  1  0
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 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 25 27  1  0
 27 28  1  0
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  5 55  1  0
 55 56  2  0
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 13  9  1  0
 24 20  1  0
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 42 38  1  0
 54 48  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
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  9 69  1  0
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 41100  1  0
 41101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
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 50108  1  0
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 54111  1  0
 57112  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({[1-(2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoate	Generator

Chemical Formula

C₄₁H₅₅N₇O₉

Average Molecular Weight

789.931

Monoisotopic Molecular Weight

789.406126379

IUPAC Name

2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid

Traditional Name

2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-21-48(31)40(55)30(23-26-10-5-4-6-11-26)44-37(52)33-14-9-20-47(33)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,56,57)

InChI Key

RKYJTDSQXOMDAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.23	ALOGPS
logP	-1.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	231.78 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	207.67 m³·mol⁻¹	ChemAxon
Polarizability	83.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	261.927	30932474
DeepCCS	[M-H]-	260.058	30932474
DeepCCS	[M-2H]-	293.405	30932474
DeepCCS	[M+Na]+	267.606	30932474
AllCCS	[M+H]+	267.3	32859911
AllCCS	[M+H-H2O]+	267.5	32859911
AllCCS	[M+NH4]+	267.0	32859911
AllCCS	[M+Na]+	267.0	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyr-pro-phe-pro-gly-pro-ile	CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	5865.5	Standard polar	33892256
Tyr-pro-phe-pro-gly-pro-ile	CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	5095.2	Standard non polar	33892256
Tyr-pro-phe-pro-gly-pro-ile	CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	6652.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-phe-pro-gly-pro-ile GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-phe-pro-gly-pro-ile GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-phe-pro-gly-pro-ile GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-phe-pro-gly-pro-ile GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-phe-pro-gly-pro-ile GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyr-pro-phe-pro-gly-pro-ile GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

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

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

11570207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12770774

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 Tyr-pro-phe-pro-gly-pro-ile (HMDB0259346)

MOL for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

3D MOL for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

3D SDF for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

3D-SDF for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

PDB for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

3D PDB for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

SMILES for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

INCHI for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

Structure for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

3D Structure for HMDB0259346 (Tyr-pro-phe-pro-gly-pro-ile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra