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Showing metabocard for Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl (HMDB0252756)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:47:16 UTC
Update Date2021-09-26 23:05:34 UTC
HMDB IDHMDB0252756
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl
Description2-{[2-({2-[({1-[2-({6-amino-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}ethylidene)amino]hexylidene}amino)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-{[2-({2-[({1-[2-({6-amino-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}ethylidene)amino]hexylidene}amino)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)


  Mrv1652309112112472D          

 70 73  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)

HMDB0252756
     RDKit          3D
Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl
143146  0  0  0  0  0  0  0  0999 V2000
   -6.5116    1.2418   -2.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611   -0.0919   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -1.1319   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -2.4167   -2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -0.7619   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)


  Mrv1652309112112472D          

 70 73  0  0  0  0            999 V2000
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 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 65 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252756

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H73N13O10/c1-5-27(4)39(44(67)58-35(46(69)70)22-26(2)3)59-42(65)34(23-28-24-52-30-13-7-6-12-29(28)30)57-43(66)36-16-11-21-60(36)45(68)33(15-10-20-51-47(49)50)56-41(64)31(14-8-9-19-48)55-38(62)25-53-40(63)32-17-18-37(61)54-32/h6-7,12-13,24,26-27,31-36,39,52H,5,8-11,14-23,25,48H2,1-4H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,69,70)(H4,49,50,51)

> <INCHI_KEY>
VVZLRNZUCNGJQY-UHFFFAOYSA-N

> <FORMULA>
C47H73N13O10

> <MOLECULAR_WEIGHT>
980.182

> <EXACT_MASS>
979.560335603

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
104.5589968896233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-({1-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-3.822908766408018

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.26707186340903

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6876077926527566

> <JCHEM_PKA_STRONGEST_BASIC>
10.734102963364974

> <JCHEM_POLAR_SURFACE_AREA>
367.5199999999999

> <JCHEM_REFRACTIVITY>
255.78570000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-({1-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)

HMDB0252756
     RDKit          3D
Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl
143146  0  0  0  0  0  0  0  0999 V2000
   -6.5116    1.2418   -2.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611   -0.0919   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -1.1319   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -2.4167   -2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -0.7619   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -0.4117   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.2946    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -2.4983    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -1.0936    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    0.2577    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    1.2751    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.3506    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    3.0121    2.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.4208    3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    2.6933    4.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.9148    5.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.8251    5.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.5525    4.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    1.3319    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -2.1500    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -3.1123    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -3.0106    2.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -4.1735    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -5.1394    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -5.9763    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -5.0220   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -3.7308   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.4279   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -1.5050    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -1.7838   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -2.7586   -2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -2.2840   -3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -1.3571   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.0976   -5.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -1.9357   -5.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -3.1165   -5.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -1.6766   -7.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -0.8853   -0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.8249   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.6988   -0.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.2494    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    1.4440    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.3189   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    2.9723   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    3.8338   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    4.3845   -1.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    0.3932    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.2972   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    0.0371   -1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.4533   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0256    0.6663    0.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168    0.9366    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0167    0.9846   -0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2038    1.1651    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447    2.5179    2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9579    3.0819    2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    2.5320    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532    2.9830    2.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    1.4030    1.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174    0.2733   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219    1.3080    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    0.1845   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5926    1.1796    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3507    0.6020    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4218    1.4988    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0596    0.7753    2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8319    2.8075    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4554    1.5302   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2873    0.9371   -2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4378    2.4792   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    1.8164   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    1.8685   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6096    1.2194   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884   -0.4951   -3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8738   -3.2478   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8459    0.6516   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7763    2.6492    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6255    0.1487    6.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  0
  6 81  1  0
  9 82  1  0
 10 83  1  0
 10 84  1  0
 12 85  1  0
 13 86  1  0
 15 87  1  0
 16 88  1  0
 17 89  1  0
 18 90  1  0
 20 91  1  0
 23 92  1  0
 24 93  1  0
 24 94  1  0
 25 95  1  0
 25 96  1  0
 26 97  1  0
 26 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 38110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 50123  1  0
 50124  1  0
 51125  1  0
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 59131  1  0
 62132  1  0
 63133  1  0
 64134  1  0
 64135  1  0
 65136  1  0
 66137  1  0
 66138  1  0
 66139  1  0
 67140  1  0
 67141  1  0
 67142  1  0
 70143  1  0
M  END
Download

PDB for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)

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       1.756  -7.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.157  -5.725   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.086  -4.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.487  -3.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.614  -4.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.213  -6.106   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.742  -6.296   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.284  -7.334   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.883  -8.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.954  -9.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.553 -11.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.624 -12.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.082 -11.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.412  -8.943   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.011 -10.362   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.341  -7.715   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.543  -3.459   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.944  -2.040   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.416  -1.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.873  -0.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.274   0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.746   0.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.694  -0.327   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.299   0.326   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.490   1.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.518   3.018   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.014   4.474   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.498   4.765   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.506   3.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.002   2.145   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.402  -1.003   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.001  -2.421   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.072  -3.650   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.529  -2.612   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.273  -3.960   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.785  -3.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.976  -2.141   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       9.581  -1.488   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.290   0.025   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.835   0.529   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.454   1.033   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.163   2.545   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.708   3.049   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.417   4.561   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       6.962   5.065   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.671   6.578   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       5.216   7.082   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       7.835   7.586   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      11.909   0.529   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      13.074   1.537   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.783   3.049   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.529   1.033   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.820  -0.479   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.656  -1.488   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.947  -3.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.783  -4.008   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      13.074  -5.520   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      15.693   2.041   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      17.148   1.537   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      17.439   0.025   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      18.312   2.545   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      19.767   2.041   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      20.932   3.049   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.640   4.561   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      22.387   2.545   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.650   3.426   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      24.878   2.497   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.374   1.042   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      25.255  -0.221   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0      22.834   1.071   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   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   22                                                  
CONECT   31   20   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   52   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   65                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END
Download

3D PDB for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)

COMPND    HMDB0259929
HETATM    1  C1  UNL     1      -3.902   3.581  -0.344  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.174   3.813   0.355  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.647   2.729   1.208  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.958   3.219   1.856  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.919   1.351   0.666  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.782   0.626   0.155  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.795   0.049   1.081  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.150   0.352   2.287  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.672  -0.690   0.732  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.410  -2.168   1.416  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.656  -2.377   0.759  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.953  -2.756  -0.517  1.00  0.00           C  
HETATM   13  N2  UNL     1      -6.284  -2.794  -0.677  1.00  0.00           N  
HETATM   14  C11 UNL     1      -6.873  -2.442   0.474  1.00  0.00           C  
HETATM   15  C12 UNL     1      -8.220  -2.357   0.852  1.00  0.00           C  
HETATM   16  C13 UNL     1      -8.567  -2.013   2.142  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.604  -1.755   3.067  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.295  -1.843   2.677  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.897  -2.178   1.401  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.580  -1.408   0.391  1.00  0.00           N  
HETATM   21  C17 UNL     1      -1.112  -2.049  -0.789  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.812  -1.983  -1.818  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.179  -2.782  -0.832  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.159  -4.149  -1.446  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.444  -4.177  -2.838  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.676  -2.671  -3.073  1.00  0.00           C  
HETATM   27  N4  UNL     1       1.190  -2.321  -1.703  1.00  0.00           N  
HETATM   28  C22 UNL     1       2.440  -1.672  -1.561  1.00  0.00           C  
HETATM   29  O3  UNL     1       2.934  -1.262  -2.702  1.00  0.00           O  
HETATM   30  C23 UNL     1       3.249  -1.394  -0.424  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.375  -2.227   0.788  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.061  -3.544   0.494  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.236  -4.505   1.595  1.00  0.00           C  
HETATM   34  N5  UNL     1       3.019  -5.156   2.086  1.00  0.00           N  
HETATM   35  C27 UNL     1       2.699  -6.267   1.462  1.00  0.00           C  
HETATM   36  N6  UNL     1       1.552  -7.010   1.835  1.00  0.00           N  
HETATM   37  N7  UNL     1       3.495  -6.766   0.368  1.00  0.00           N  
HETATM   38  N8  UNL     1       3.835  -0.081  -0.362  1.00  0.00           N  
HETATM   39  C28 UNL     1       5.184   0.107  -0.738  1.00  0.00           C  
HETATM   40  O4  UNL     1       5.848  -0.915  -1.103  1.00  0.00           O  
HETATM   41  C29 UNL     1       5.891   1.452  -0.731  1.00  0.00           C  
HETATM   42  C30 UNL     1       6.128   1.927   0.676  1.00  0.00           C  
HETATM   43  C31 UNL     1       6.955   0.951   1.440  1.00  0.00           C  
HETATM   44  C32 UNL     1       7.366   1.378   2.829  1.00  0.00           C  
HETATM   45  C33 UNL     1       8.244   2.624   2.742  1.00  0.00           C  
HETATM   46  N9  UNL     1       8.673   3.023   4.065  1.00  0.00           N  
HETATM   47  N10 UNL     1       7.197   1.213  -1.372  1.00  0.00           N  
HETATM   48  C34 UNL     1       7.287   0.748  -2.674  1.00  0.00           C  
HETATM   49  O5  UNL     1       6.178   0.505  -3.291  1.00  0.00           O  
HETATM   50  C35 UNL     1       8.537   0.494  -3.401  1.00  0.00           C  
HETATM   51  N11 UNL     1       9.671   0.912  -2.557  1.00  0.00           N  
HETATM   52  C36 UNL     1       9.764   2.285  -2.239  1.00  0.00           C  
HETATM   53  O6  UNL     1       8.916   3.095  -2.699  1.00  0.00           O  
HETATM   54  C37 UNL     1      10.844   2.802  -1.366  1.00  0.00           C  
HETATM   55  C38 UNL     1      12.164   2.646  -2.099  1.00  0.00           C  
HETATM   56  C39 UNL     1      12.994   3.837  -1.712  1.00  0.00           C  
HETATM   57  C40 UNL     1      11.966   4.881  -1.349  1.00  0.00           C  
HETATM   58  O7  UNL     1      12.256   6.078  -1.232  1.00  0.00           O  
HETATM   59  N12 UNL     1      10.718   4.241  -1.191  1.00  0.00           N  
HETATM   60  C41 UNL     1      -6.938   1.377  -0.403  1.00  0.00           C  
HETATM   61  O8  UNL     1      -6.491   1.661  -1.558  1.00  0.00           O  
HETATM   62  N13 UNL     1      -8.289   1.117  -0.224  1.00  0.00           N  
HETATM   63  C42 UNL     1      -9.345   1.158  -1.236  1.00  0.00           C  
HETATM   64  C43 UNL     1     -10.641   1.616  -0.652  1.00  0.00           C  
HETATM   65  C44 UNL     1     -10.565   2.990  -0.064  1.00  0.00           C  
HETATM   66  C45 UNL     1     -11.918   3.347   0.545  1.00  0.00           C  
HETATM   67  C46 UNL     1     -10.238   4.071  -1.073  1.00  0.00           C  
HETATM   68  C47 UNL     1      -9.482  -0.222  -1.758  1.00  0.00           C  
HETATM   69  O9  UNL     1      -8.554  -0.971  -2.002  1.00  0.00           O  
HETATM   70  O10 UNL     1     -10.808  -0.678  -1.983  1.00  0.00           O  
HETATM   71  H1  UNL     1      -3.066   3.970   0.307  1.00  0.00           H  
HETATM   72  H2  UNL     1      -3.867   4.266  -1.270  1.00  0.00           H  
HETATM   73  H3  UNL     1      -3.754   2.559  -0.655  1.00  0.00           H  
HETATM   74  H4  UNL     1      -4.981   4.701   1.063  1.00  0.00           H  
HETATM   75  H5  UNL     1      -5.979   4.259  -0.294  1.00  0.00           H  
HETATM   76  H6  UNL     1      -4.917   2.593   2.071  1.00  0.00           H  
HETATM   77  H7  UNL     1      -7.505   3.938   1.234  1.00  0.00           H  
HETATM   78  H8  UNL     1      -6.724   3.679   2.852  1.00  0.00           H  
HETATM   79  H9  UNL     1      -7.632   2.374   2.083  1.00  0.00           H  
HETATM   80  H10 UNL     1      -6.240   0.764   1.547  1.00  0.00           H  
HETATM   81  H11 UNL     1      -4.616   0.472  -0.864  1.00  0.00           H  
HETATM   82  H12 UNL     1      -2.153  -0.508   1.949  1.00  0.00           H  
HETATM   83  H13 UNL     1      -3.429  -1.816   2.424  1.00  0.00           H  
HETATM   84  H14 UNL     1      -2.634  -2.828   1.195  1.00  0.00           H  
HETATM   85  H15 UNL     1      -4.217  -3.005  -1.317  1.00  0.00           H  
HETATM   86  H16 UNL     1      -6.801  -3.057  -1.579  1.00  0.00           H  
HETATM   87  H17 UNL     1      -9.010  -2.566   0.136  1.00  0.00           H  
HETATM   88  H18 UNL     1      -9.586  -1.958   2.458  1.00  0.00           H  
HETATM   89  H19 UNL     1      -7.796  -1.488   4.082  1.00  0.00           H  
HETATM   90  H20 UNL     1      -5.481  -1.659   3.377  1.00  0.00           H  
HETATM   91  H21 UNL     1      -0.807  -1.570   1.178  1.00  0.00           H  
HETATM   92  H22 UNL     1       0.586  -2.922   0.189  1.00  0.00           H  
HETATM   93  H23 UNL     1      -1.259  -4.274  -1.476  1.00  0.00           H  
HETATM   94  H24 UNL     1       0.308  -4.916  -0.819  1.00  0.00           H  
HETATM   95  H25 UNL     1      -0.218  -4.628  -3.568  1.00  0.00           H  
HETATM   96  H26 UNL     1       1.414  -4.731  -2.835  1.00  0.00           H  
HETATM   97  H27 UNL     1      -0.260  -2.217  -3.313  1.00  0.00           H  
HETATM   98  H28 UNL     1       1.438  -2.572  -3.837  1.00  0.00           H  
HETATM   99  H29 UNL     1       4.349  -1.951  -0.948  1.00  0.00           H  
HETATM  100  H30 UNL     1       2.464  -2.367   1.403  1.00  0.00           H  
HETATM  101  H31 UNL     1       4.073  -1.666   1.493  1.00  0.00           H  
HETATM  102  H32 UNL     1       5.093  -3.265   0.065  1.00  0.00           H  
HETATM  103  H33 UNL     1       3.554  -4.080  -0.359  1.00  0.00           H  
HETATM  104  H34 UNL     1       4.757  -3.993   2.461  1.00  0.00           H  
HETATM  105  H35 UNL     1       4.945  -5.318   1.319  1.00  0.00           H  
HETATM  106  H36 UNL     1       1.000  -7.573   1.104  1.00  0.00           H  
HETATM  107  H37 UNL     1       1.167  -7.064   2.807  1.00  0.00           H  
HETATM  108  H38 UNL     1       4.477  -7.045   0.429  1.00  0.00           H  
HETATM  109  H39 UNL     1       3.012  -6.827  -0.569  1.00  0.00           H  
HETATM  110  H40 UNL     1       3.293   0.776  -0.059  1.00  0.00           H  
HETATM  111  H41 UNL     1       5.255   2.107  -1.307  1.00  0.00           H  
HETATM  112  H42 UNL     1       6.574   2.963   0.680  1.00  0.00           H  
HETATM  113  H43 UNL     1       5.125   1.996   1.174  1.00  0.00           H  
HETATM  114  H44 UNL     1       6.322   0.022   1.615  1.00  0.00           H  
HETATM  115  H45 UNL     1       7.875   0.632   0.892  1.00  0.00           H  
HETATM  116  H46 UNL     1       6.479   1.536   3.449  1.00  0.00           H  
HETATM  117  H47 UNL     1       8.029   0.556   3.209  1.00  0.00           H  
HETATM  118  H48 UNL     1       9.153   2.376   2.112  1.00  0.00           H  
HETATM  119  H49 UNL     1       7.660   3.448   2.306  1.00  0.00           H  
HETATM  120  H50 UNL     1       8.572   2.200   4.728  1.00  0.00           H  
HETATM  121  H51 UNL     1       9.690   3.299   4.030  1.00  0.00           H  
HETATM  122  H52 UNL     1       8.051   1.411  -0.822  1.00  0.00           H  
HETATM  123  H53 UNL     1       8.588   1.013  -4.369  1.00  0.00           H  
HETATM  124  H54 UNL     1       8.692  -0.615  -3.626  1.00  0.00           H  
HETATM  125  H55 UNL     1      10.347   0.220  -2.218  1.00  0.00           H  
HETATM  126  H56 UNL     1      10.854   2.281  -0.400  1.00  0.00           H  
HETATM  127  H57 UNL     1      12.048   2.590  -3.199  1.00  0.00           H  
HETATM  128  H58 UNL     1      12.675   1.692  -1.802  1.00  0.00           H  
HETATM  129  H59 UNL     1      13.666   3.621  -0.875  1.00  0.00           H  
HETATM  130  H60 UNL     1      13.605   4.187  -2.590  1.00  0.00           H  
HETATM  131  H61 UNL     1       9.810   4.706  -0.976  1.00  0.00           H  
HETATM  132  H62 UNL     1      -8.615   0.831   0.767  1.00  0.00           H  
HETATM  133  H63 UNL     1      -9.000   1.790  -2.068  1.00  0.00           H  
HETATM  134  H64 UNL     1     -11.007   0.859   0.096  1.00  0.00           H  
HETATM  135  H65 UNL     1     -11.402   1.619  -1.482  1.00  0.00           H  
HETATM  136  H66 UNL     1      -9.809   3.082   0.746  1.00  0.00           H  
HETATM  137  H67 UNL     1     -12.636   2.546   0.274  1.00  0.00           H  
HETATM  138  H68 UNL     1     -12.332   4.301   0.137  1.00  0.00           H  
HETATM  139  H69 UNL     1     -11.892   3.362   1.661  1.00  0.00           H  
HETATM  140  H70 UNL     1      -9.681   3.667  -1.958  1.00  0.00           H  
HETATM  141  H71 UNL     1      -9.588   4.858  -0.654  1.00  0.00           H  
HETATM  142  H72 UNL     1     -11.163   4.510  -1.501  1.00  0.00           H  
HETATM  143  H73 UNL     1     -11.416  -0.824  -1.193  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    5   76
CONECT    4   77   78   79
CONECT    5    6   60   80
CONECT    6    7   81
CONECT    7    8    8    9
CONECT    9   10   20   82
CONECT   10   11   83   84
CONECT   11   12   12   19
CONECT   12   13   85
CONECT   13   14   86
CONECT   14   15   15   19
CONECT   15   16   87
CONECT   16   17   17   88
CONECT   17   18   89
CONECT   18   19   19   90
CONECT   20   21   91
CONECT   21   22   22   23
CONECT   23   24   27   92
CONECT   24   25   93   94
CONECT   25   26   95   96
CONECT   26   27   97   98
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   38   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35   35
CONECT   35   36   37
CONECT   36  106  107
CONECT   37  108  109
CONECT   38   39  110
CONECT   39   40   40   41
CONECT   41   42   47  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46  120  121
CONECT   47   48  122
CONECT   48   49   49   50
CONECT   50   51  123  124
CONECT   51   52  125
CONECT   52   53   53   54
CONECT   54   55   59  126
CONECT   55   56  127  128
CONECT   56   57  129  130
CONECT   57   58   58   59
CONECT   59  131
CONECT   60   61   61   62
CONECT   62   63  132
CONECT   63   64   68  133
CONECT   64   65  134  135
CONECT   65   66   67  136
CONECT   66  137  138  139
CONECT   67  140  141  142
CONECT   68   69   69   70
CONECT   70  143
END
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SMILES for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)

CCC(C)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O
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INCHI for HMDB0252756 (Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl)

InChI=1S/C47H73N13O10/c1-5-27(4)39(44(67)58-35(46(69)70)22-26(2)3)59-42(65)34(23-28-24-52-30-13-7-6-12-29(28)30)57-43(66)36-16-11-21-60(36)45(68)33(15-10-20-51-47(49)50)56-41(64)31(14-8-9-19-48)55-38(62)25-53-40(63)32-17-18-37(61)54-32/h6-7,12-13,24,26-27,31-36,39,52H,5,8-11,14-23,25,48H2,1-4H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,69,70)(H4,49,50,51)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-{[2-({2-[({1-[2-({6-amino-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}ethylidene)amino]hexylidene}amino)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoateGenerator
Glu-gly-lys-arg-pro-TRP-ile-leuMeSH
Chemical FormulaC47H73N13O10
Average Molecular Weight980.182
Monoisotopic Molecular Weight979.560335603
IUPAC Name2-{2-[2-({1-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
Traditional Name2-{2-[2-({1-[2-(6-amino-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C47H73N13O10/c1-5-27(4)39(44(67)58-35(46(69)70)22-26(2)3)59-42(65)34(23-28-24-52-30-13-7-6-12-29(28)30)57-43(66)36-16-11-21-60(36)45(68)33(15-10-20-51-47(49)50)56-41(64)31(14-8-9-19-48)55-38(62)25-53-40(63)32-17-18-37(61)54-32/h6-7,12-13,24,26-27,31-36,39,52H,5,8-11,14-23,25,48H2,1-4H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,69,70)(H4,49,50,51)
InChI KeyVVZLRNZUCNGJQY-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Leucine or derivatives
  • Isoleucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Triptan
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Benzenoid
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Substituted pyrrole
  • Pyrrolidone
  • 2-pyrrolidone
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Guanidine
  • Lactam
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Primary amine
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-3.8ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)10.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area367.52 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity255.79 m³·mol⁻¹ChemAxon
Polarizability104.56 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-329.03330932474
DeepCCS[M+Na]+303.46530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 10V, Positive-QTOFsplash10-00e9-0400000294-2852c714b5b86789efd12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 20V, Positive-QTOFsplash10-01bi-7913000550-111bfea2fa1ce1739db62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 40V, Positive-QTOFsplash10-001s-6609232700-ccb7a22deb889f83b5602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 10V, Negative-QTOFsplash10-0059-2900000156-5b016634e664600589012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 20V, Negative-QTOFsplash10-01qd-5600001492-8a5603cd55481746de172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamyl-glycyl-lysyl-arginyl-prolyl-tryptophyl-isoleucyl-leucyl 40V, Negative-QTOFsplash10-0hkc-3940010000-83a9a36de2a0eec3e8352021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2570473
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3323004
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]