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Showing metabocard for 6-Guanidino-2-oxocaproic acid (HMDB0247067)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:05:01 UTC
Update Date2021-09-26 22:56:31 UTC
HMDB IDHMDB0247067
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Guanidino-2-oxocaproic acid
Description6-Guanidino-2-oxocaproic acid belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a small amount of articles have been published on 6-Guanidino-2-oxocaproic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-guanidino-2-oxocaproic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Guanidino-2-oxocaproic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247067 (6-Guanidino-2-oxocaproic acid)


  Mrv1652309112102052D          

 13 12  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0247067 (6-Guanidino-2-oxocaproic acid)

HMDB0247067
     RDKit          3D
6-Guanidino-2-oxocaproic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.2040    0.2016    0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5577   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.3797   -1.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.5174   -0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.3178    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.9116    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.1529    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.5478   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.3975   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -1.6283   -0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.1139   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    1.3366   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -0.7732   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    1.0796    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.0610    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -1.0099   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.3031   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.2422    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    1.1668    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.5276   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    1.5679    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.7395    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -0.8181   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2206   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    1.2194    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812   -0.6308   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 13 26  1  0
M  END
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3D SDF for HMDB0247067 (6-Guanidino-2-oxocaproic acid)


  Mrv1652309112102052D          

 13 12  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247067

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O3/c8-7(9)10-4-2-1-3-5(11)6(12)13/h1-4H2,(H,12,13)(H4,8,9,10)

> <INCHI_KEY>
OFEGDEMQQFIEPP-UHFFFAOYSA-N

> <FORMULA>
C7H13N3O3

> <MOLECULAR_WEIGHT>
187.199

> <EXACT_MASS>
187.095691291

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.792903352703775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(diaminomethylidene)amino]-2-oxohexanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.9206972520396297

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1155145088480216

> <JCHEM_PKA_STRONGEST_BASIC>
11.82109005136307

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
45.82660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(diaminomethylidene)amino]-2-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247067 (6-Guanidino-2-oxocaproic acid)

HMDB0247067
     RDKit          3D
6-Guanidino-2-oxocaproic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.2040    0.2016    0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5577   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.3797   -1.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.5174   -0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.3178    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.9116    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.1529    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.5478   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.3975   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -1.6283   -0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.1139   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    1.3366   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -0.7732   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    1.0796    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.0610    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -1.0099   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.3031   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.2422    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    1.1668    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.5276   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    1.5679    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.7395    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -0.8181   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2206   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    1.2194    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812   -0.6308   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0247067 (6-Guanidino-2-oxocaproic acid)

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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.715   2.667   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.619   4.977   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0247067 (6-Guanidino-2-oxocaproic acid)

COMPND    HMDB0247067
HETATM    1  N1  UNL     1      -4.204   0.202   0.453  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.315  -0.558  -0.318  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.789  -1.380  -1.368  1.00  0.00           N  
HETATM    4  N3  UNL     1      -2.059  -0.517  -0.082  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.557   0.318   0.988  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.214   0.912   0.611  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.815  -0.153   0.341  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.106   0.548  -0.023  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.196  -0.398  -0.311  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.938  -1.628  -0.226  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.496   0.114  -0.675  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.702   1.337  -0.746  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.513  -0.773  -0.944  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.647   1.080   0.049  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.461  -0.061   1.437  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.713  -1.010  -2.344  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.187  -2.303  -1.115  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.516  -0.242   1.923  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.268   1.167   1.101  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.328   1.528  -0.298  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.146   1.568   1.416  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.010  -0.739   1.261  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.532  -0.818  -0.485  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.882   1.221  -0.884  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.440   1.219   0.806  1.00  0.00           H  
HETATM   26  H13 UNL     1       6.481  -0.631  -0.779  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    4    4
CONECT    3   16   17
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   26
END
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SMILES for HMDB0247067 (6-Guanidino-2-oxocaproic acid)

NC(N)=NCCCCC(=O)C(O)=O
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INCHI for HMDB0247067 (6-Guanidino-2-oxocaproic acid)

InChI=1S/C7H13N3O3/c8-7(9)10-4-2-1-3-5(11)6(12)13/h1-4H2,(H,12,13)(H4,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Guanidino-2-oxocaproateGenerator
Chemical FormulaC7H13N3O3
Average Molecular Weight187.199
Monoisotopic Molecular Weight187.095691291
IUPAC Name6-[(diaminomethylidene)amino]-2-oxohexanoic acid
Traditional Name6-[(diaminomethylidene)amino]-2-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
NC(N)=NCCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C7H13N3O3/c8-7(9)10-4-2-1-3-5(11)6(12)13/h1-4H2,(H,12,13)(H4,8,9,10)
InChI KeyOFEGDEMQQFIEPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Amino fatty acid
  • Alpha-keto acid
  • Fatty acyl
  • Alpha-hydroxy ketone
  • Guanidine
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.87ALOGPS
logP-1.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.12ChemAxon
pKa (Strongest Basic)11.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.77 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.83 m³·mol⁻¹ChemAxon
Polarizability18.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.26230932474
DeepCCS[M-H]-135.43430932474
DeepCCS[M-2H]-172.83830932474
DeepCCS[M+Na]+148.43430932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+137.332859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.532859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Guanidino-2-oxocaproic acidNC(N)=NCCCCC(=O)C(O)=O2597.7Standard polar33892256
6-Guanidino-2-oxocaproic acidNC(N)=NCCCCC(=O)C(O)=O1956.6Standard non polar33892256
6-Guanidino-2-oxocaproic acidNC(N)=NCCCCC(=O)C(O)=O2105.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Guanidino-2-oxocaproic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCCN=C(N)N)O[Si](C)(C)C1943.3Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCCN=C(N)N)O[Si](C)(C)C1789.7Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCCN=C(N)N)O[Si](C)(C)C3630.4Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #2C[Si](C)(C)NC(N)=NCCCCC(=O)C(=O)O[Si](C)(C)C2002.1Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #2C[Si](C)(C)NC(N)=NCCCCC(=O)C(=O)O[Si](C)(C)C1773.2Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #2C[Si](C)(C)NC(N)=NCCCCC(=O)C(=O)O[Si](C)(C)C3521.4Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #3C[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C)C(=O)O2145.0Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #3C[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C)C(=O)O1881.7Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #3C[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C)C(=O)O3619.2Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #4C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N[Si](C)(C)C2185.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #4C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N[Si](C)(C)C1786.9Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #4C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N[Si](C)(C)C3500.0Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #5C[Si](C)(C)N(C(N)=NCCCCC(=O)C(=O)O)[Si](C)(C)C2112.2Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #5C[Si](C)(C)N(C(N)=NCCCCC(=O)C(=O)O)[Si](C)(C)C1942.7Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TMS,isomer #5C[Si](C)(C)N(C(N)=NCCCCC(=O)C(=O)O)[Si](C)(C)C3479.5Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #1C[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2095.0Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #1C[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1801.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #1C[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C3384.8Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #2C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C2151.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #2C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C1783.7Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #2C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C3169.9Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C2034.8Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C1926.0Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C3310.0Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #4C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C2286.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #4C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C1834.3Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #4C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C3286.9Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #5C[Si](C)(C)OC(=CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2174.0Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #5C[Si](C)(C)OC(=CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2020.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #5C[Si](C)(C)OC(=CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3387.9Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #6C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2220.8Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #6C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1998.4Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TMS,isomer #6C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2979.1Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #1C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C2222.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #1C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C1773.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #1C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C2979.1Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2121.2Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1919.6Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3199.4Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #3C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2145.8Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #3C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1969.6Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #3C[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2671.7Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #4C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2248.8Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #4C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2028.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #4C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2819.3Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #5C[Si](C)(C)N(C(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2259.6Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #5C[Si](C)(C)N(C(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2201.6Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TMS,isomer #5C[Si](C)(C)N(C(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2552.8Standard polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #1C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2167.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #1C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1941.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #1C[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2550.5Standard polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2226.3Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2163.5Standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2301.0Standard polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #3C[Si](C)(C)OC(=CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2307.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #3C[Si](C)(C)OC(=CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2206.4Standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TMS,isomer #3C[Si](C)(C)OC(=CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2471.3Standard polar33892256
6-Guanidino-2-oxocaproic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2238.5Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2114.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2234.6Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N)N)O[Si](C)(C)C(C)(C)C2380.1Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N)N)O[Si](C)(C)C(C)(C)C2182.6Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N)N)O[Si](C)(C)C(C)(C)C3661.6Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C2470.9Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C2141.2Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C3555.7Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2578.2Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2201.5Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O3621.2Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N[Si](C)(C)C(C)(C)C2624.9Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N[Si](C)(C)C(C)(C)C2106.0Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N[Si](C)(C)C(C)(C)C3305.2Standard polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=NCCCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2535.5Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=NCCCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2317.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=NCCCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C3459.6Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2719.9Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2248.3Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3490.6Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2822.0Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2247.2Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3135.3Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2680.9Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2460.6Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3427.5Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C2908.6Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C2262.4Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C3231.6Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2789.2Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2489.2Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3489.9Standard polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2827.4Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2514.5Standard non polar33892256
6-Guanidino-2-oxocaproic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2989.9Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3028.2Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2307.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3064.9Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2922.3Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2537.3Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3394.0Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2958.8Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2620.0Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2901.3Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3051.9Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.4Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2990.1Standard polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3041.7Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2850.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=NCCCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2802.7Standard polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3163.2Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2642.8Standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2876.0Standard polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3196.1Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2952.3Standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2731.4Standard polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3275.6Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2899.5Standard non polar33892256
6-Guanidino-2-oxocaproic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2817.4Standard polar33892256
6-Guanidino-2-oxocaproic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3409.6Semi standard non polar33892256
6-Guanidino-2-oxocaproic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2962.3Standard non polar33892256
6-Guanidino-2-oxocaproic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2778.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9200000000-5a3200a0d8d81befa30d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Guanidino-2-oxocaproic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Guanidino-2-oxocaproic acid 10V, Positive-QTOFsplash10-000i-2900000000-6dd926c36d33000af0e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Guanidino-2-oxocaproic acid 20V, Positive-QTOFsplash10-0a4i-9200000000-2862be750a491a669daa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Guanidino-2-oxocaproic acid 40V, Positive-QTOFsplash10-0bt9-9000000000-d83f0a40b593f1d34f712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Guanidino-2-oxocaproic acid 10V, Negative-QTOFsplash10-000i-0900000000-65e2698f6b47cea4dbe22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Guanidino-2-oxocaproic acid 20V, Negative-QTOFsplash10-0006-9500000000-e7abb96da70ca22b83582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Guanidino-2-oxocaproic acid 40V, Negative-QTOFsplash10-0006-9000000000-be60bebbe0f35c3eb06a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60488832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13154346
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]