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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:59:24 UTC

Update Date

2021-09-26 23:01:12 UTC

HMDB ID

HMDB0250018

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-

Description

L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-glutamic acid, n-((((1s)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 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

  Mrv1652309112108592D          

 32 32  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END

HMDB0250018
     RDKit          3D
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)...
 57 57  0  0  0  0  0  0  0  0999 V2000
   -9.1842   -1.0949   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7379   -1.0375    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3945   -1.7516    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -0.2305    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.4207   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    1.2691   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.3908    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.2004   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.7760   -1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.6432    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -0.8544   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -0.2431    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.2882   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.6322   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.4455   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.6556   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.2961   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.7009   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    0.4724    0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617    0.9263    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.6716    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.1463    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691    1.8850    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477    2.5984    0.6626 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.1592   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966    0.6764   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.2672   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -3.1816   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.6955   -2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    2.3261    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    2.3789    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    3.2920    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219   -2.7276    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7911    0.5707    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -0.9390    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -0.3543   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    1.1111   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    1.7054   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.0845    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.1280    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.2355   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.7334    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.8471    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.3692    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.2421   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.3979   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -1.9657    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.4447   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.9226   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.3272    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.7377    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    1.8693    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    2.7172    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    0.9325   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    0.1184   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -3.5872   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    3.0551   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 26 20  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 29 56  1  0
 32 57  1  0
M  END

  Mrv1652309112108592D          

 32 32  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250018

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(NC(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)

> <INCHI_KEY>
LFEGKCKGGNXWDV-UHFFFAOYSA-N

> <FORMULA>
C19H25IN4O8

> <MOLECULAR_WEIGHT>
564.333

> <EXACT_MASS>
564.07171

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.200551428930034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1-carboxy-5-{[(4-iodophenyl)carbamoyl]amino}pentyl)carbamoyl]amino}pentanedioic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.3474520366666662

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.677562025802341

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.089107426836065

> <JCHEM_POLAR_SURFACE_AREA>
194.15999999999997

> <JCHEM_REFRACTIVITY>
120.13369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-carboxy-5-{[(4-iodophenyl)carbamoyl]amino}pentyl)carbamoyl]amino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250018
     RDKit          3D
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)...
 57 57  0  0  0  0  0  0  0  0999 V2000
   -9.1842   -1.0949   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7379   -1.0375    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3945   -1.7516    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -0.2305    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.4207   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    1.2691   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.3908    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.2004   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.7760   -1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.6432    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -0.8544   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -0.2431    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.2882   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.6322   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.4455   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.6556   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.2961   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.7009   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    0.4724    0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617    0.9263    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.6716    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.1463    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691    1.8850    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477    2.5984    0.6626 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.1592   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966    0.6764   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.2672   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -3.1816   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.6955   -2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    2.3261    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    2.3789    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    3.2920    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219   -2.7276    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7911    0.5707    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -0.9390    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -0.3543   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    1.1111   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    1.7054   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.0845    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.1280    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.2355   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.7334    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.8471    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.3692    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.2421   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.3979   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -1.9657    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.4447   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.9226   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.3272    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.7377    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    1.8693    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    2.7172    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    0.9325   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    0.1184   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -3.5872   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    3.0551   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 26 20  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 29 56  1  0
 32 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.006   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   32  I   UNK     0      -1.334   2.310   0.000  0.00  0.00           I+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    3                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0250018
HETATM    1  O1  UNL     1      -9.184  -1.095  -0.679  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.738  -1.037   0.487  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.394  -1.752   1.505  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.535  -0.230   0.796  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.041   0.421  -0.459  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.802   1.269  -0.206  1.00  0.00           C  
HETATM    7  N1  UNL     1      -4.769   0.391   0.319  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.594   0.200  -0.430  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.443   0.776  -1.527  1.00  0.00           O  
HETATM   10  N2  UNL     1      -2.577  -0.643   0.052  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.327  -0.854  -0.731  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.239  -0.243   0.086  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.157  -0.288  -0.400  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.804  -1.632  -0.502  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.231  -1.446  -1.025  1.00  0.00           C  
HETATM   16  N3  UNL     1       3.967  -0.656  -0.072  1.00  0.00           N  
HETATM   17  C11 UNL     1       5.340  -0.296  -0.305  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.851  -0.701  -1.364  1.00  0.00           O  
HETATM   19  N4  UNL     1       6.018   0.472   0.647  1.00  0.00           N  
HETATM   20  C12 UNL     1       7.362   0.926   0.600  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.846   1.672   1.695  1.00  0.00           C  
HETATM   22  C14 UNL     1       9.136   2.146   1.721  1.00  0.00           C  
HETATM   23  C15 UNL     1       9.969   1.885   0.651  1.00  0.00           C  
HETATM   24  I1  UNL     1      11.948   2.598   0.663  1.00  0.00           I  
HETATM   25  C16 UNL     1       9.521   1.159  -0.431  1.00  0.00           C  
HETATM   26  C17 UNL     1       8.197   0.676  -0.450  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.246  -2.267  -1.058  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.507  -3.182  -0.235  1.00  0.00           O  
HETATM   29  O6  UNL     1      -0.872  -2.696  -2.340  1.00  0.00           O  
HETATM   30  C19 UNL     1      -6.086   2.326   0.771  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.477   2.379   1.870  1.00  0.00           O  
HETATM   32  O8  UNL     1      -7.036   3.292   0.500  1.00  0.00           O  
HETATM   33  H1  UNL     1      -9.622  -2.728   1.346  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.791   0.571   1.520  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.766  -0.939   1.206  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.811  -0.354  -1.216  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.840   1.111  -0.824  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.489   1.705  -1.188  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.919  -0.084   1.247  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.691  -1.128   0.965  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.440  -0.236  -1.672  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.232  -0.733   1.124  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.489   0.847   0.323  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.835   0.369   0.229  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.226   0.242  -1.413  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.276  -2.398  -1.045  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.986  -1.966   0.583  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.737  -2.445  -1.118  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.176  -0.923  -2.002  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.550  -0.327   0.815  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.421   0.738   1.512  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.175   1.869   2.533  1.00  0.00           H  
HETATM   53  H21 UNL     1       9.496   2.717   2.567  1.00  0.00           H  
HETATM   54  H22 UNL     1      10.141   0.933  -1.289  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.875   0.118  -1.300  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.412  -3.587  -2.490  1.00  0.00           H  
HETATM   57  H25 UNL     1      -7.873   3.055  -0.023  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   30   38
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11   40
CONECT   11   12   27   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50
CONECT   17   18   18   19
CONECT   19   20   51
CONECT   20   21   21   26
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   25
CONECT   25   26   26   54
CONECT   26   55
CONECT   27   28   28   29
CONECT   29   56
CONECT   30   31   31   32
CONECT   32   57
END

HMDB0250018
     RDKit          3D
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)...
 57 57  0  0  0  0  0  0  0  0999 V2000
   -9.1842   -1.0949   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7379   -1.0375    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3945   -1.7516    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -0.2305    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.4207   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    1.2691   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.3908    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.2004   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.7760   -1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.6432    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -0.8544   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -0.2431    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.2882   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.6322   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.4455   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.6556   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.2961   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.7009   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    0.4724    0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617    0.9263    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.6716    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.1463    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691    1.8850    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477    2.5984    0.6626 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.1592   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966    0.6764   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.2672   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -3.1816   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.6955   -2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    2.3261    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    2.3789    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    3.2920    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219   -2.7276    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7911    0.5707    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -0.9390    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -0.3543   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    1.1111   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    1.7054   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.0845    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.1280    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.2355   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.7334    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.8471    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.3692    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.2421   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.3979   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -1.9657    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.4447   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.9226   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.3272    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.7377    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    1.8693    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    2.7172    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    0.9325   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    0.1184   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -3.5872   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    3.0551   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 26 20  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 29 56  1  0
 32 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅IN₄O₈

Average Molecular Weight

564.333

Monoisotopic Molecular Weight

564.07171

IUPAC Name

2-{[(1-carboxy-5-{[(4-iodophenyl)carbamoyl]amino}pentyl)carbamoyl]amino}pentanedioic acid

Traditional Name

2-{[(1-carboxy-5-{[(4-iodophenyl)carbamoyl]amino}pentyl)carbamoyl]amino}pentanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(NC(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)

InChI Key

LFEGKCKGGNXWDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
N-phenylurea
Tricarboxylic acid or derivatives
Iodobenzene
Halobenzene
Benzenoid
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Urea
Carbonic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.03	ALOGPS
logP	1.35	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	120.13 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.141	30932474
DeepCCS	[M-H]-	207.783	30932474
DeepCCS	[M-2H]-	241.8	30932474
DeepCCS	[M+Na]+	217.029	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	204.9	32859911
AllCCS	[M+NH4]+	207.2	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-	OC(=O)CCC(NC(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(O)=O)C(O)=O	4709.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-	OC(=O)CCC(NC(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(O)=O)C(O)=O	3123.2	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-	OC(=O)CCC(NC(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(O)=O)C(O)=O	4728.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4008.4	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3558.3	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5023.8	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3964.2	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3647.2	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	4906.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4042.2	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3667.0	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5016.6	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4028.3	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3618.2	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5249.6	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3858.6	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3521.9	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4964.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3991.3	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3603.0	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5207.8	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3831.8	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3509.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4922.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3962.9	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3647.8	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	4905.8	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4044.5	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3714.5	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5213.4	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3893.8	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3625.0	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4942.3	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3892.6	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3656.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5079.4	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3987.7	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3554.1	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5021.7	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3873.5	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3655.2	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	5077.8	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)NC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	3986.2	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)NC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	3622.1	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)NC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	4853.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4007.2	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3580.4	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5162.9	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4040.2	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3584.3	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5168.2	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3860.0	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3490.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4879.0	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3890.4	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3490.9	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4883.0	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCCCNC(=O)NC1=CC=C(I)C=C1)N(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4055.8	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCCCNC(=O)NC1=CC=C(I)C=C1)N(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3640.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCCCNC(=O)NC1=CC=C(I)C=C1)N(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4955.9	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	3886.9	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	3636.3	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	5013.4	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	3921.2	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	3631.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	4980.9	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4049.4	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3686.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5136.3	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4092.5	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3605.5	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5083.9	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3905.7	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3604.4	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4864.9	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #31	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4053.6	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #31	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3687.0	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #31	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5155.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3909.7	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3604.7	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4883.7	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #33	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3909.5	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #33	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3633.8	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #33	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)NC(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5036.0	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3899.1	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3627.8	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)N(C(CCCCN(C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4994.6	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #35	C[Si](C)(C)N(CCCCC(C(=O)O)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C	3921.0	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #35	C[Si](C)(C)N(CCCCC(C(=O)O)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C	3754.8	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #35	C[Si](C)(C)N(CCCCC(C(=O)O)N(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C	4993.5	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3926.9	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3500.3	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4770.2	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4041.7	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3666.4	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)N(C(CCCCNC(=O)NC1=CC=C(I)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5017.6	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4030.4	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3610.6	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5210.1	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3863.0	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3512.7	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)NC(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4926.8	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3999.7	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3612.8	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCN(C(=O)NC1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5249.4	Standard polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3839.0	Semi standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3518.9	Standard non polar	33892256
L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)N(C(CCCCNC(=O)N(C1=CC=C(I)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4963.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 10V, Positive-QTOF	splash10-014j-0805490000-3a791aa2db93503bd56d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 20V, Positive-QTOF	splash10-0fmi-0719410000-a1188b09f3a283a5765c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 40V, Positive-QTOF	splash10-0f80-3915000000-ce5fdcc25ac1c4dcc94c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 10V, Negative-QTOF	splash10-004i-0901240000-283b79cdb981b7c42454	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 20V, Negative-QTOF	splash10-0ufu-1912310000-0d4e5a694ddaecbf2b1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- 40V, Negative-QTOF	splash10-004i-3911000000-a26ec557d96dcac78ce5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64879917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69004189

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 L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)- (HMDB0250018)

MOL for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

3D MOL for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

3D SDF for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

3D-SDF for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

PDB for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

3D PDB for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

SMILES for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

INCHI for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

Structure for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

3D Structure for HMDB0250018 (L-Glutamic acid, N-((((1S)-1-carboxy-5-((((4-iodophenyl)amino)carbonyl)amino)pentyl)amino)carbonyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra