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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:55:14 UTC

Update Date

2021-09-26 22:57:40 UTC

HMDB ID

HMDB0247784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid

Description

7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid, also known as cilastatin or salt, cilastatin monosodium, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-[[(2r)-2-amino-2-carboxyethyl]thio]-2-[[[(1s)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic 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

HMDB0247784
     RDKit          3D
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxom...
 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.3039   -0.5420   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -0.2054    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769   -1.0315    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    1.2957    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.3939    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    0.7817    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.0877   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    0.8283    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.1949    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    0.3467    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.9870    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -2.0649    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.0606   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.2476    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -2.2067   -0.6138 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.5509   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    0.4811   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.0842    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.8077   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    2.4218   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.4349   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    2.5342   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    2.8525   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2399   -1.3999    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7109   -0.5516   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2035    0.1457    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    3.4124   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.9720   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  3 29  1  0
  3 30  1  0
  4 31  1  0
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  5 33  1  0
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 18 48  1  0
 21 49  1  0
 24 50  1  0
M  END

  Mrv1652309112102552D          

 24 24  0  0  0  0            999 V2000
   -4.0673    3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247784

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
DHSUYTOATWAVLW-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O5S

> <MOLECULAR_WEIGHT>
358.45

> <EXACT_MASS>
358.156243119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59541882185306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2-amino-2-carboxyethyl)sulfanyl]-2-[(2,2-dimethylcyclopropyl)formamido]hept-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.2590919226410249

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.376665286734443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.531970616604837

> <JCHEM_PKA_STRONGEST_BASIC>
9.142243765363126

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
92.85069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2-amino-2-carboxyethyl)sulfanyl]-2-[(2,2-dimethylcyclopropyl)formamido]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247784
     RDKit          3D
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxom...
 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.3039   -0.5420   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -0.2054    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769   -1.0315    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    1.2957    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.3939    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    0.7817    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.0877   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    0.8283    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.1949    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    0.3467    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.9870    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -2.0649    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.0606   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.2476    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -2.2067   -0.6138 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.5509   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    0.4811   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.0842    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.8077   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    2.4218   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.4349   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    2.5342   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    2.8525   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    3.4185   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    0.1022   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5683   -0.4062    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.0038   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9592   -0.2267   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.5516   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    0.4940    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.9145    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    0.1457    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    3.4124   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.9720   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
  5  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 24 50  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      -7.592   7.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.772   8.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.542   9.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  10.312   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668  11.852   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -5.335   9.542   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001  10.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  10.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   9.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  10.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.542   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.001  10.312   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       5.335   9.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  10.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.542   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  10.312   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   8.002   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.668  11.852   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001  11.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  12.622   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335  12.622   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.952   7.219   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    2    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0247784
HETATM    1  C1  UNL     1      -5.304  -0.542  -1.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.224  -0.205   0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.177  -1.031   1.223  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.241   1.296   0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.059   0.394   1.019  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.821   0.782   0.338  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.757   1.088  -0.883  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.599   0.828   1.060  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.370   1.195   0.462  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.637   0.347   0.454  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.455  -0.987   1.080  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.657  -2.065   0.056  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.012  -2.061  -0.572  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.146  -2.248   0.387  1.00  0.00           C  
HETATM   15  S1  UNL     1       4.684  -2.207  -0.614  1.00  0.00           S  
HETATM   16  C13 UNL     1       4.863  -0.551  -1.287  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.113   0.481  -0.183  1.00  0.00           C  
HETATM   18  N2  UNL     1       6.340   0.084   0.487  1.00  0.00           N  
HETATM   19  C15 UNL     1       5.292   1.808  -0.789  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.385   2.422  -0.684  1.00  0.00           O  
HETATM   21  O3  UNL     1       4.280   2.435  -1.493  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.254   2.534  -0.142  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.830   2.853  -0.667  1.00  0.00           O  
HETATM   24  O5  UNL     1      -1.319   3.418  -0.127  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.120   0.102  -1.532  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.408  -0.339  -1.680  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.683  -1.590  -1.242  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.545  -1.812   1.700  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.971  -1.501   0.608  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.568  -0.406   2.044  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.137   2.004  -0.182  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.884   1.669   1.468  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.953   0.158   2.111  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.619   0.577   2.083  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.598   0.575   0.010  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.175  -1.047   1.917  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.552  -1.086   1.523  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.082  -1.912  -0.771  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.393  -3.049   0.504  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.039  -2.948  -1.269  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.187  -1.156  -1.163  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.131  -3.236   0.876  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.240  -1.400   1.102  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.959  -0.227  -1.860  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.711  -0.552  -2.002  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.253   0.494   0.497  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.608  -0.915   0.240  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.203   0.146   1.519  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.014   3.412  -1.315  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.560   3.972  -0.960  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   33
CONECT    6    7    7    8
CONECT    8    9   34
CONECT    9   10   10   22
CONECT   10   11   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   17   44   45
CONECT   17   18   19   46
CONECT   18   47   48
CONECT   19   20   20   21
CONECT   21   49
CONECT   22   23   23   24
CONECT   24   50
END

HMDB0247784
     RDKit          3D
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxom...
 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.3039   -0.5420   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -0.2054    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769   -1.0315    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    1.2957    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.3939    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    0.7817    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.0877   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    0.8283    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.1949    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    0.3467    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.9870    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -2.0649    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.0606   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.2476    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -2.2067   -0.6138 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.5509   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    0.4811   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.0842    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.8077   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    2.4218   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.4349   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    2.5342   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    2.8525   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    3.4185   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    0.1022   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -0.3389   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -1.5905   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -1.8118    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -1.5008    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -0.4062    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.0038   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    1.6686    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    0.1576    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    0.5768    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    0.5755    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -1.0472    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.0865    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -1.9123   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -3.0488    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -2.9484   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.1556   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -3.2363    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.3999    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.2267   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.5516   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    0.4940    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.9145    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    0.1457    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    3.4124   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.9720   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 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  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
  5  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoate	Generator
Cilastatin	HMDB
Cilastatin monosodium salt	HMDB
Cilastatin sodium	HMDB
Monosodium salt, cilastatin	HMDB
Salt, cilastatin monosodium	HMDB
Sodium, cilastatin	HMDB

Chemical Formula

C₁₆H₂₆N₂O₅S

Average Molecular Weight

358.45

Monoisotopic Molecular Weight

358.156243119

IUPAC Name

7-[(2-amino-2-carboxyethyl)sulfanyl]-2-[(2,2-dimethylcyclopropyl)formamido]hept-2-enoic acid

Traditional Name

7-[(2-amino-2-carboxyethyl)sulfanyl]-2-[(2,2-dimethylcyclopropyl)formamido]hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)

InChI Key

DHSUYTOATWAVLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid
Medium-chain fatty acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Fatty acid
Fatty acyl
Amino acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidic acid
Carboximidic acid derivative
Thioether
Carboxylic acid
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	-0.29	ALOGPS
logP	-1.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	92.85 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	187.696	30932474
DeepCCS	[M-H]-	185.338	30932474
DeepCCS	[M-2H]-	218.224	30932474
DeepCCS	[M+Na]+	193.789	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.0	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid	CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O	4291.7	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid	CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O	2359.4	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid	CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O	3005.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #1	CC1(C)CC1C(=O)NC(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2914.0	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #1	CC1(C)CC1C(=O)NC(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2846.6	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #1	CC1(C)CC1C(=O)NC(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3771.6	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #2	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2749.5	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #2	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2742.7	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #2	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3847.3	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2821.7	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2824.0	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3594.6	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #4	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3040.4	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #4	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2961.5	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #4	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3901.8	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #5	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2789.4	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #5	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2790.0	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #5	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3630.4	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #6	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3024.6	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #6	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2951.8	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #6	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3901.3	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #7	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2927.6	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #7	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2933.1	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TMS,isomer #7	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3749.5	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2769.2	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2826.3	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3218.6	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #2	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2987.9	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #2	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2964.9	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #2	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3542.9	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2894.0	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2948.7	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3407.4	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #4	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2899.0	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #4	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2927.5	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TMS,isomer #4	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3385.7	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,5TMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2901.4	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,5TMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2946.5	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,5TMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3068.9	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #1	CC1(C)CC1C(=O)NC(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3572.2	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #1	CC1(C)CC1C(=O)NC(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3321.6	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #1	CC1(C)CC1C(=O)NC(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3846.5	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #2	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.9	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #2	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.9	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #2	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3904.5	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3509.8	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3284.0	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3719.2	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #4	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3776.2	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #4	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3458.7	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #4	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3944.2	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #5	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3469.5	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #5	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.2	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #5	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3730.6	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #6	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3739.6	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #6	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3398.1	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #6	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3935.9	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #7	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3642.4	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #7	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3376.1	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,3TBDMS,isomer #7	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3819.3	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.1	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.6	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #1	CC1(C)CC1C(=O)N(C(=CCCCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.9	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #2	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3920.6	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #2	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3553.6	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #2	CC1(C)CC1C(=O)NC(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3719.8	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3826.8	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3530.0	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #3	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3617.9	Standard polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #4	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3813.7	Semi standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #4	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3478.0	Standard non polar	33892256
7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid,4TBDMS,isomer #4	CC1(C)CC1C(=O)N(C(=CCCCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3583.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-9133000000-2a70cac67536d7ac3392	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid GC-MS (TBDMS_2_7) - 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 - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid 10V, Positive-QTOF	splash10-0btc-1269000000-a75db3ce2b209e2fc9fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid 20V, Positive-QTOF	splash10-01b9-9541000000-ee38f8698c0915f46f19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid 40V, Positive-QTOF	splash10-0ldi-9010000000-cfb04ea4a624e4d55df3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid 10V, Negative-QTOF	splash10-00di-0094000000-d9b77e26e3cf79e1221c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid 20V, Negative-QTOF	splash10-0600-1890000000-c03c1fe78e3ec4b85409	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid 40V, Negative-QTOF	splash10-00dl-6982000000-91ea9550d795081741cc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

94653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104867

PDB ID

Not Available

ChEBI ID

91950

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 7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid (HMDB0247784)

MOL for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

3D MOL for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

3D SDF for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

3D-SDF for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

PDB for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

3D PDB for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

SMILES for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

INCHI for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

Structure for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

3D Structure for HMDB0247784 (7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra