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Showing metabocard for 4-Guanidinobenzoic acid (HMDB0246433)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:27:12 UTC
Update Date2021-09-26 22:55:30 UTC
HMDB IDHMDB0246433
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Guanidinobenzoic acid
Description4-guanidinobenzoic acid belongs to the class of organic compounds known as guanidinobenzoic acids. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid. Based on a literature review a significant number of articles have been published on 4-guanidinobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-guanidinobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Guanidinobenzoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246433 (4-Guanidinobenzoic acid)


  Mrv0541 02231216132D          

 13 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
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3D MOL for HMDB0246433 (4-Guanidinobenzoic acid)

HMDB0246433
     RDKit          3D
4-Guanidinobenzoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8417    0.7782   -0.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.1176   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.7735    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -0.3810   -1.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.3706   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.0807    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.0496    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.3145    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.2848    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -0.5378   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    0.0099    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.6059   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.6376   -1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    1.3245   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.8115    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -0.2512    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.6060   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.1314    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.1767    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    0.1979    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -0.8121   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.8671   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0246433 (4-Guanidinobenzoic acid)


  Mrv0541 02231216132D          

 13 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246433

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

> <INCHI_KEY>
SXTSBZBQQRIYCU-UHFFFAOYSA-N

> <FORMULA>
C8H9N3O2

> <MOLECULAR_WEIGHT>
179.176

> <EXACT_MASS>
179.069476547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.621390735356137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidamidobenzoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.0406762508516554

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0228883260404

> <JCHEM_PKA_STRONGEST_BASIC>
10.264994836072923

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
59.44800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-guanidinobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246433 (4-Guanidinobenzoic acid)

HMDB0246433
     RDKit          3D
4-Guanidinobenzoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8417    0.7782   -0.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.1176   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.7735    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -0.3810   -1.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.3706   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.0807    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.0496    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.3145    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.2848    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -0.5378   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    0.0099    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.6059   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.6376   -1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    1.3245   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.8115    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -0.2512    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.6060   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.1314    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.1767    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    0.1979    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -0.8121   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.8671   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0246433 (4-Guanidinobenzoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246433 (4-Guanidinobenzoic acid)

COMPND    HMDB0246433
HETATM    1  N1  UNL     1       3.842   0.778  -0.616  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.976  -0.118  -0.262  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.198  -0.773   0.971  1.00  0.00           N  
HETATM    4  N3  UNL     1       1.887  -0.381  -1.108  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.540  -0.371  -0.729  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.219  -0.081   0.581  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.078  -0.050   1.035  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.107  -0.314   0.165  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.504  -0.285   0.638  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.389  -0.538  -0.217  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.803   0.010   1.964  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.799  -0.606  -1.149  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.484  -0.638  -1.609  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.783   1.324  -1.500  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.267  -1.812   1.034  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.303  -0.251   1.867  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.112  -0.606  -2.118  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.006   0.131   1.286  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.320   0.177   2.056  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.777   0.198   2.174  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.607  -0.812  -1.824  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.263  -0.867  -2.638  1.00  0.00           H  
CONECT    1    2    2   14
CONECT    2    3    4
CONECT    3   15   16
CONECT    4    5   17
CONECT    5    6    6   13
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   11   20
CONECT   12   13   13   21
CONECT   13   22
END
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SMILES for HMDB0246433 (4-Guanidinobenzoic acid)

NC(=N)NC1=CC=C(C=C1)C(O)=O
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INCHI for HMDB0246433 (4-Guanidinobenzoic acid)

InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Guanidino-benzoic acidChEBI
p-Guanidinobenzoic acidChEBI
4-Guanidino-benzoateGenerator
p-GuanidinobenzoateGenerator
4-GuanidinobenzoateGenerator
Para-guanidinobenzoateMeSH
4-Guanidinobenzoate, monohydrobromideMeSH
4-Guanidinobenzoate, monohydrochlorideMeSH
Chemical FormulaC8H9N3O2
Average Molecular Weight179.176
Monoisotopic Molecular Weight179.069476547
IUPAC Name4-carbamimidamidobenzoic acid
Traditional Name4-guanidinobenzoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChI KeySXTSBZBQQRIYCU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidinobenzoic acids. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGuanidinobenzoic acids
Alternative Parents
Substituents
  • Guanidinobenzoic acid
  • Benzoic acid
  • Benzoyl
  • Guanidine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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-0.34ALOGPS
logP-1ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.45 m³·mol⁻¹ChemAxon
Polarizability17.62 ųChemAxon
Number of Rings1ChemAxon
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]+141.66530932474
DeepCCS[M-H]-137.83830932474
DeepCCS[M-2H]-175.4130932474
DeepCCS[M+Na]+150.94830932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-137.132859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Guanidinobenzoic acidNC(=N)NC1=CC=C(C=C1)C(O)=O3506.3Standard polar33892256
4-Guanidinobenzoic acidNC(=N)NC1=CC=C(C=C1)C(O)=O1818.3Standard non polar33892256
4-Guanidinobenzoic acidNC(=N)NC1=CC=C(C=C1)C(O)=O2273.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Guanidinobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)O[Si](C)(C)C)C=C12423.7Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)O[Si](C)(C)C)C=C12113.7Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)O[Si](C)(C)C)C=C13258.2Standard polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N)[Si](C)(C)C)C=C12152.4Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N)[Si](C)(C)C)C=C12114.2Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N)[Si](C)(C)C)C=C13225.4Standard polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)O[Si](C)(C)C)C=C12238.6Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)O[Si](C)(C)C)C=C12048.5Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)O[Si](C)(C)C)C=C13313.3Standard polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2487.6Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2341.1Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C3273.8Standard polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #5C[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N[Si](C)(C)C2344.3Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #5C[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N[Si](C)(C)C2141.1Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #5C[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N[Si](C)(C)C3409.2Standard polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #6C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2365.4Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #6C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2251.4Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #6C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C3183.7Standard polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #7C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2278.7Semi standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #7C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2157.0Standard non polar33892256
4-Guanidinobenzoic acid,2TMS,isomer #7C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C3315.2Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C12401.4Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C12276.4Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C12917.3Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #2C[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C)C=C1)N[Si](C)(C)C2291.7Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #2C[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C)C=C1)N[Si](C)(C)C1948.4Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #2C[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C)C=C1)N[Si](C)(C)C3092.6Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #3C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2237.0Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #3C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2177.0Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #3C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2831.2Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #4C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2152.4Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #4C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2034.1Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #4C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C3081.5Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #5C[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2393.1Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #5C[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2229.5Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #5C[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N([Si](C)(C)C)[Si](C)(C)C3002.8Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #6C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)O)C=C12305.2Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #6C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)O)C=C12443.6Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #6C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)O)C=C12883.0Standard polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2267.4Semi standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2195.7Standard non polar33892256
4-Guanidinobenzoic acid,3TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C2833.3Standard polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12222.2Semi standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12353.2Standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12628.7Standard polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #2C[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2338.6Semi standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #2C[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2044.0Standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #2C[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2779.3Standard polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2195.1Semi standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2042.4Standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2607.0Standard polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #4C[Si](C)(C)N=C(N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2307.1Semi standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #4C[Si](C)(C)N=C(N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2438.2Standard non polar33892256
4-Guanidinobenzoic acid,4TMS,isomer #4C[Si](C)(C)N=C(N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2504.4Standard polar33892256
4-Guanidinobenzoic acid,5TMS,isomer #1C[Si](C)(C)N=C(N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2274.1Semi standard non polar33892256
4-Guanidinobenzoic acid,5TMS,isomer #1C[Si](C)(C)N=C(N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2262.9Standard non polar33892256
4-Guanidinobenzoic acid,5TMS,isomer #1C[Si](C)(C)N=C(N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2338.2Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12977.0Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12501.5Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C13186.5Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C12740.4Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C12481.2Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C13284.0Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12779.0Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C12431.9Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C13370.4Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2968.3Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2679.4Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C3147.1Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N[Si](C)(C)C(C)(C)C2935.6Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N[Si](C)(C)C(C)(C)C2483.7Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N[Si](C)(C)C(C)(C)C3199.8Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2890.9Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2639.8Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C3090.5Standard polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2755.1Semi standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2532.1Standard non polar33892256
4-Guanidinobenzoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C3310.1Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13165.0Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12801.4Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13049.9Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C3075.9Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C2437.5Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C3108.7Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3039.1Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2724.2Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2992.8Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2916.6Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2559.9Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3254.6Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3135.5Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.5Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3015.8Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C13063.2Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C12947.6Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C12961.9Standard polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C3017.7Semi standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2694.8Standard non polar33892256
4-Guanidinobenzoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2916.1Standard polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13209.3Semi standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13008.4Standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12899.0Standard polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3263.2Semi standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2703.8Standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3012.1Standard polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3123.8Semi standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2674.2Standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2900.7Standard polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3225.5Semi standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3064.1Standard non polar33892256
4-Guanidinobenzoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2785.8Standard polar33892256
4-Guanidinobenzoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3373.4Semi standard non polar33892256
4-Guanidinobenzoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3068.1Standard non polar33892256
4-Guanidinobenzoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2792.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rl-4900000000-f9f5981405d532cb626a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Guanidinobenzoic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 10V, Positive-QTOFsplash10-01q9-0900000000-c816107372631533e1042017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 20V, Positive-QTOFsplash10-03di-0900000000-7b90fcbaf4608fd5a1b52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 40V, Positive-QTOFsplash10-0006-9800000000-d12c4de18f465ca63b642017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 10V, Negative-QTOFsplash10-002r-1900000000-cfa923dab45e5c6b24002017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 20V, Negative-QTOFsplash10-000f-5900000000-344b8b23c005d710c80c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 40V, Negative-QTOFsplash10-0006-9200000000-c2f22f26d4e7eee74f122017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 10V, Positive-QTOFsplash10-001i-0900000000-190040124e8ceba5a2d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 20V, Positive-QTOFsplash10-008i-1900000000-a623257ef634bc1f20962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 40V, Positive-QTOFsplash10-014i-5900000000-f7c0233a7cebe985b46f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 10V, Negative-QTOFsplash10-000i-2900000000-af13bbfe39428ab1e1442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 20V, Negative-QTOFsplash10-00mo-5900000000-bbd7aa9b09dcf50579f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Guanidinobenzoic acid 40V, Negative-QTOFsplash10-0006-9300000000-5855a268bcb5a45259d92021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 300 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 NMR13C NMR Spectrum (1D, 400 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 NMR1H NMR Spectrum (1D, 500 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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, 800 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 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 ID140479
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID125204
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 ]