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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:05 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250219

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid

Description

2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid, also known as 2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetate, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[(1r)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2s)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 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

  Mrv1652309112109122D          

 41 42  0  0  0  0            999 V2000
    1.0208    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    4.1205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -0.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -3.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -1.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -0.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -2.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -2.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 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
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0259654
     RDKit          3D
N-((1S,2S)-2-(Bis(carboxymethyl)amino)cyclohexyl)-N-((2R)-2-(bis(carboxymethy...
 75 76  0  0  0  0  0  0  0  0999 V2000
   -0.9162   -3.3639    4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -3.3837    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -4.5827    2.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -2.1372    2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.4104    1.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.1218    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -3.5915   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -3.9887   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -3.6412   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -1.2379    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.1935    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.0972    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.1869    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    3.4221   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    3.5796   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    4.8220   -1.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    5.8862   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    7.3903   -0.9790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    2.4965   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.2733   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.9882   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    0.0923   -1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.2007   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -1.3302   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.1203   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.5764   -4.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.3565   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.3652   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    2.7577   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    3.2128   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.2185    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.8439    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.1443    1.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.4122    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.5249    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.0488    4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.8672    3.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.0301    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -0.5024    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.6794    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -1.3606    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.1002    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -1.3870    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.6811    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.5454    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -4.0364    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -4.5117   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.5866   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.0441    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.5845    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    2.1315    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    4.2708    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    2.5716   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.4206   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.9813   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -0.8259    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.6795   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.3772   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -2.5183   -4.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.5512   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.1302   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    1.4200   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    3.4213   -2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    2.8349   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    3.4414   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    4.1561   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    2.3806    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    2.4825    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.9698   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.0757    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.0552    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -2.5409    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -1.9403    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4980   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -1.4774   -0.6095 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  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 20 12  1  0
 32 27  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 41 75  1  0
M  END

  Mrv1652309112109122D          

 41 42  0  0  0  0            999 V2000
    1.0208    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    4.1205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -0.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -3.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -1.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -0.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -2.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -2.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 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
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250219

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CC(O)=O)C(CN(CC(O)=O)C1CCCCC1N(CC(O)=O)CC(O)=O)CC1=CC=C(C=C1)N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)

> <INCHI_KEY>
QZVREUUCWLULJM-UHFFFAOYSA-N

> <FORMULA>
C26H34N4O10S

> <MOLECULAR_WEIGHT>
594.64

> <EXACT_MASS>
594.199564485

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.47993156987998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-1.6878463011825313

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.560664593800841

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0937336529560366

> <JCHEM_PKA_STRONGEST_BASIC>
10.00555013579595

> <JCHEM_POLAR_SURFACE_AREA>
208.57999999999998

> <JCHEM_REFRACTIVITY>
148.63340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259654
     RDKit          3D
N-((1S,2S)-2-(Bis(carboxymethyl)amino)cyclohexyl)-N-((2R)-2-(bis(carboxymethy...
 75 76  0  0  0  0  0  0  0  0999 V2000
   -0.9162   -3.3639    4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -3.3837    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -4.5827    2.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -2.1372    2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.4104    1.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.1218    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -3.5915   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -3.9887   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -3.6412   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -1.2379    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.1935    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.0972    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.1869    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    3.4221   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    3.5796   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    4.8220   -1.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    5.8862   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    7.3903   -0.9790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    2.4965   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.2733   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.9882   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    0.0923   -1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.2007   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -1.3302   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.1203   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.5764   -4.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.3565   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.3652   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    2.7577   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    3.2128   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.2185    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.8439    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.1443    1.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.4122    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.5249    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.0488    4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.8672    3.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.0301    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -0.5024    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.6794    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -1.3606    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.1002    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -1.3870    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.6811    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.5454    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -4.0364    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -4.5117   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.5866   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.0441    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.5845    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    2.1315    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    4.2708    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    2.5716   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.4206   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.9813   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -0.8259    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.6795   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.3772   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -2.5183   -4.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.5512   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.1302   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    1.4200   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    3.4213   -2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    2.8349   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    3.4414   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    4.1561   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    2.3806    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    2.4825    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.9698   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.0757    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.0552    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -2.5409    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -1.9403    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4980   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -1.4774   -0.6095 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  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 20 12  1  0
 32 27  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 41 75  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       1.905   1.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.420   2.114   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.419   0.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.905  -0.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.390  -0.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.391   0.383   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.876  -2.240   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.361  -2.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.638  -1.349   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.124   0.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.123   1.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.638   0.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.637   2.166   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.123   3.617   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.608   3.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.609   2.726   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.122   4.789   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.607   6.240   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -3.093   7.692   0.000  0.00  0.00           S+0
HETATM   20  N   UNK     0      -2.153  -1.629   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.152  -0.457   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.667  -0.737   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.666   0.434   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.181  -2.189   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.668  -4.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.182  -5.703   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.153  -3.971   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.875  -3.412   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.738  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.738  -4.251   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.853  -2.331   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       4.904  -1.680   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.419  -1.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.418  -2.572   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.933  -2.292   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.852  -4.674   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.390  -3.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.389  -4.303   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.904  -4.023   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.875  -5.754   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    9   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    7   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    4   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0259654
HETATM    1  O1  UNL     1      -0.916  -3.364   4.316  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.170  -3.384   3.093  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.074  -4.583   2.409  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.574  -2.137   2.355  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.894  -2.410   1.002  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.077  -3.122   0.740  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.185  -3.591  -0.644  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.280  -3.989  -1.155  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.089  -3.641  -1.510  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.715  -1.238   0.103  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.616  -0.193   0.665  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.701   1.097   0.022  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.997   2.187   0.439  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.085   3.422  -0.191  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.905   3.580  -1.274  1.00  0.00           C  
HETATM   16  N2  UNL     1      -3.044   4.822  -1.985  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.220   5.886  -1.336  1.00  0.00           C  
HETATM   18  S1  UNL     1      -3.651   7.390  -0.979  1.00  0.00           S  
HETATM   19  C12 UNL     1      -3.634   2.497  -1.720  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.528   1.273  -1.076  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.301  -0.988  -0.148  1.00  0.00           C  
HETATM   22  N3  UNL     1       0.072   0.092  -1.020  1.00  0.00           N  
HETATM   23  C15 UNL     1      -0.424  -0.201  -2.355  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.216  -1.330  -3.048  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.012  -2.120  -2.553  1.00  0.00           O  
HETATM   26  O6  UNL     1      -0.076  -1.576  -4.417  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.443   0.357  -1.110  1.00  0.00           C  
HETATM   28  C18 UNL     1       1.766   1.365  -2.201  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.363   2.758  -1.793  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.102   3.213  -0.572  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.903   2.219   0.550  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.214   0.844   0.083  1.00  0.00           C  
HETATM   33  N4  UNL     1       2.419  -0.144   1.115  1.00  0.00           N  
HETATM   34  C23 UNL     1       2.570   0.412   2.400  1.00  0.00           C  
HETATM   35  C24 UNL     1       2.646  -0.525   3.532  1.00  0.00           C  
HETATM   36  O7  UNL     1       2.880  -0.049   4.681  1.00  0.00           O  
HETATM   37  O8  UNL     1       2.474  -1.867   3.393  1.00  0.00           O  
HETATM   38  C25 UNL     1       3.485  -1.030   0.775  1.00  0.00           C  
HETATM   39  C26 UNL     1       4.837  -0.502   0.719  1.00  0.00           C  
HETATM   40  O9  UNL     1       5.107   0.679   0.970  1.00  0.00           O  
HETATM   41  O10 UNL     1       5.867  -1.361   0.366  1.00  0.00           O  
HETATM   42  H1  UNL     1      -0.223  -5.100   2.326  1.00  0.00           H  
HETATM   43  H2  UNL     1      -0.785  -1.387   2.439  1.00  0.00           H  
HETATM   44  H3  UNL     1      -2.453  -1.681   2.922  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.005  -2.545   1.015  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.069  -4.036   1.405  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.703  -4.512  -1.832  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.277  -1.587  -0.822  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.417  -0.044   1.787  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.691  -0.584   0.712  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.346   2.132   1.295  1.00  0.00           H  
HETATM   52  H11 UNL     1      -1.508   4.271   0.160  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.291   2.572  -2.563  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.110   0.421  -1.438  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.152  -1.981  -0.451  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.188  -0.826   0.861  1.00  0.00           H  
HETATM   57  H16 UNL     1      -0.377   0.680  -3.026  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.549  -0.377  -2.295  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.459  -2.518  -4.590  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.997  -0.551  -1.436  1.00  0.00           H  
HETATM   61  H20 UNL     1       1.456   1.130  -3.192  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.912   1.420  -2.230  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.702   3.421  -2.637  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.286   2.835  -1.692  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.169   3.441  -0.781  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.564   4.156  -0.238  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.911   2.381   0.961  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.677   2.482   1.319  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.263   0.970  -0.366  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.480   1.076   2.452  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.660   1.055   2.588  1.00  0.00           H  
HETATM   72  H31 UNL     1       2.738  -2.541   4.123  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.521  -1.940   1.428  1.00  0.00           H  
HETATM   74  H33 UNL     1       3.215  -1.498  -0.236  1.00  0.00           H  
HETATM   75  H34 UNL     1       6.153  -1.477  -0.610  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   42
CONECT    4    5   43   44
CONECT    5    6   10
CONECT    6    7   45   46
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   21   48
CONECT   11   12   49   50
CONECT   12   13   13   20
CONECT   13   14   51
CONECT   14   15   15   52
CONECT   15   16   19
CONECT   16   17   17
CONECT   17   18   18
CONECT   19   20   20   53
CONECT   20   54
CONECT   21   22   55   56
CONECT   22   23   27
CONECT   23   24   57   58
CONECT   24   25   25   26
CONECT   26   59
CONECT   27   28   32   60
CONECT   28   29   61   62
CONECT   29   30   63   64
CONECT   30   31   65   66
CONECT   31   32   67   68
CONECT   32   33   69
CONECT   33   34   38
CONECT   34   35   70   71
CONECT   35   36   36   37
CONECT   37   72
CONECT   38   39   73   74
CONECT   39   40   40   41
CONECT   41   75
END

HMDB0259654
     RDKit          3D
N-((1S,2S)-2-(Bis(carboxymethyl)amino)cyclohexyl)-N-((2R)-2-(bis(carboxymethy...
 75 76  0  0  0  0  0  0  0  0999 V2000
   -0.9162   -3.3639    4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -3.3837    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -4.5827    2.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -2.1372    2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -2.4104    1.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.1218    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -3.5915   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -3.9887   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -3.6412   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -1.2379    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.1935    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.0972    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.1869    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    3.4221   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    3.5796   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    4.8220   -1.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    5.8862   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    7.3903   -0.9790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    2.4965   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.2733   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.9882   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    0.0923   -1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.2007   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -1.3302   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.1203   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.5764   -4.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.3565   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.3652   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    2.7577   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    3.2128   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.2185    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.8439    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.1443    1.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.4122    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.5249    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.0488    4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.8672    3.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.0301    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -0.5024    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.6794    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -1.3606    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.1002    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -1.3870    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.6811    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.5454    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -4.0364    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -4.5117   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.5866   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.0441    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.5845    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    2.1315    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    4.2708    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    2.5716   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.4206   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.9813   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -0.8259    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.6795   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.3772   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -2.5183   -4.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.5512   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.1302   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    1.4200   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    3.4213   -2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    2.8349   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    3.4414   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    4.1561   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    2.3806    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    2.4825    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.9698   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.0757    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.0552    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -2.5409    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -1.9403    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4980   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -1.4774   -0.6095 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  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 20 12  1  0
 32 27  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 41 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetate	Generator
2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetate	HMDB

Chemical Formula

C₂₆H₃₄N₄O₁₀S

Average Molecular Weight

594.64

Monoisotopic Molecular Weight

594.199564485

IUPAC Name

2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid

Traditional Name

({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CC(O)=O)C(CN(CC(O)=O)C1CCCCC1N(CC(O)=O)CC(O)=O)CC1=CC=C(C=C1)N=C=S

InChI Identifier

InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)

InChI Key

QZVREUUCWLULJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Cyclohexylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Isothiocyanate
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.58	ALOGPS
logP	-1.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.09	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	208.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	148.63 m³·mol⁻¹	ChemAxon
Polarizability	58.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.018	30932474
DeepCCS	[M-H]-	220.623	30932474
DeepCCS	[M-2H]-	253.506	30932474
DeepCCS	[M+Na]+	228.931	30932474
AllCCS	[M+H]+	227.6	32859911
AllCCS	[M+H-H2O]+	226.6	32859911
AllCCS	[M+NH4]+	228.4	32859911
AllCCS	[M+Na]+	228.7	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	225.3	32859911
AllCCS	[M+HCOO]-	227.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	5061.0	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4490.4	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	7781.5	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	5061.7	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4483.6	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	7775.6	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	5057.8	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4485.0	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	7778.6	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4881.0	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4484.2	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	7364.7	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	4854.7	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	4483.9	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	7365.4	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4857.6	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4485.0	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	7372.0	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4850.6	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4477.6	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	7360.4	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4854.9	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4475.1	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	7360.1	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	4720.2	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	4451.6	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	6923.6	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4725.5	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4452.6	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	6934.6	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4700.4	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4453.9	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	6936.1	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4707.8	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4452.1	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	6936.4	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4695.7	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4448.4	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	6921.1	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4585.5	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	4421.7	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C	6484.3	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4597.6	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4420.5	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	6483.7	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4568.7	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4423.1	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C)C1CCCCC1N(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	6493.5	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	5321.3	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4671.1	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	7607.3	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	5319.4	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4662.3	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	7601.3	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	5316.3	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4663.5	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	7604.3	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	5356.5	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	4791.8	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	7097.8	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	5340.3	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	4794.8	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCCCC1N(CC(=O)O)CC(=O)O	7100.7	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	5341.7	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	4796.4	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C(CC1=CC=C(N=C=S)C=C1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	7109.7	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	5341.9	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4791.7	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	7097.6	Standard polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	5350.5	Semi standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	4789.6	Standard non polar	33892256
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCCCC1N(CC(=O)O)CC(CC1=CC=C(N=C=S)C=C1)N(CC(=O)O)CC(=O)O	7097.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 10V, Positive-QTOF	splash10-005a-0000190000-9fc2052299b6c09907af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 20V, Positive-QTOF	splash10-0gc0-0110590000-0d8650caeb13569097ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 40V, Positive-QTOF	splash10-0fc0-3309400000-831aef11ae21cd0f3ee6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 10V, Negative-QTOF	splash10-0gya-0030590000-5b6ee550369e60380549	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 20V, Negative-QTOF	splash10-1009-0010390000-3fe8c143bb0793b88683	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid 40V, Negative-QTOF	splash10-052f-7590550000-6c3d2810a7d1c503b176	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

26503579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15045033

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 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid (HMDB0250219)

MOL for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D MOL for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D SDF for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D-SDF for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

PDB for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D PDB for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

SMILES for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

INCHI for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

Structure for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D Structure for HMDB0250219 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra