Hmdb loader

Showing metabocard for 1-Benzylguanidine (HMDB0243835)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:40 UTC
Update Date2021-09-26 22:51:09 UTC
HMDB IDHMDB0243835
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Benzylguanidine
Description1-Benzylguanidine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-Benzylguanidine exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on 1-Benzylguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-benzylguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Benzylguanidine 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 HMDB0243835 (1-Benzylguanidine)

Structure #1
  Mrv0541 02241207192D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243835 (1-Benzylguanidine)

HMDB0243835
     RDKit          3D
1-Benzylguanidine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.6996   -1.4688    0.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.3287    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -0.2435   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.8763    0.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    1.5065    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.6074   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.2512   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.0778   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.0678   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.2028    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.6237    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.5124    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.8975   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.5054   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    1.2709    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.4420    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.8686   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.2813   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.7615   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7124   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -0.1993    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    1.3043    1.7249 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0243835 (1-Benzylguanidine)

Structure #1
  Mrv0541 02241207192D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243835

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)

> <INCHI_KEY>
ABSNGNUGFQIDDO-UHFFFAOYSA-N

> <FORMULA>
C8H11N3

> <MOLECULAR_WEIGHT>
149.193

> <EXACT_MASS>
149.095297367

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.409927725143508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzylguanidine

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.7652435013333336

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.387640557425327

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
55.245999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanidine, benzyl-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243835 (1-Benzylguanidine)

HMDB0243835
     RDKit          3D
1-Benzylguanidine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.6996   -1.4688    0.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.3287    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -0.2435   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.8763    0.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    1.5065    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.6074   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.2512   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.0778   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.0678   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.2028    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.6237    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.5124    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.8975   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.5054   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    1.2709    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.4420    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.8686   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.2813   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.7615   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.7124   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -0.1993    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    1.3043    1.7249 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

PDB for HMDB0243835 (1-Benzylguanidine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    7   11                                                       
CONECT    7    4    5    6                                                  
CONECT    8    9   10   11                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0243835 (1-Benzylguanidine)

COMPND    HMDB0243835
HETATM    1  N1  UNL     1      -1.700  -1.469   0.531  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.229  -0.329   0.246  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.391  -0.243  -0.565  1.00  0.00           N  
HETATM    4  N3  UNL     1      -1.650   0.876   0.747  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.570   1.507   0.027  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.620   0.607  -0.102  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.775  -0.251  -1.172  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.891  -1.078  -1.269  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.876  -1.068  -0.304  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.700  -0.203   0.755  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.601   0.624   0.869  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.857  -1.512   1.121  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.192  -0.897  -0.476  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.452   0.505  -1.285  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.030   1.271   1.630  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.281   2.442   0.591  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.882   1.869  -0.975  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.025  -0.281  -1.939  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.030  -1.761  -2.106  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.755  -1.712  -0.371  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.474  -0.199   1.508  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.486   1.304   1.725  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3    4
CONECT    3   13   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   22
END
Download

SMILES for HMDB0243835 (1-Benzylguanidine)

NC(=N)NCC1=CC=CC=C1
Download

INCHI for HMDB0243835 (1-Benzylguanidine)

InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Benzyl-guanidineHMDB
BenzylguanidineHMDB
Benzylguanidine hemisulfateHMDB
Chemical FormulaC8H11N3
Average Molecular Weight149.193
Monoisotopic Molecular Weight149.095297367
IUPAC Name1-benzylguanidine
Traditional Nameguanidine, benzyl-
CAS Registry NumberNot Available
SMILES
NC(=N)NCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
InChI KeyABSNGNUGFQIDDO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.27ALOGPS
logP0.77ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)12.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area61.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.25 m³·mol⁻¹ChemAxon
Polarizability16.41 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]+134.39830932474
DeepCCS[M-H]-130.73330932474
DeepCCS[M-2H]-168.16830932474
DeepCCS[M+Na]+143.61430932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-BenzylguanidineNC(=N)NCC1=CC=CC=C12956.3Standard polar33892256
1-BenzylguanidineNC(=N)NCC1=CC=CC=C11511.1Standard non polar33892256
1-BenzylguanidineNC(=N)NCC1=CC=CC=C11736.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Benzylguanidine,1TMS,isomer #1C[Si](C)(C)NC(=N)NCC1=CC=CC=C11879.9Semi standard non polar33892256
1-Benzylguanidine,1TMS,isomer #1C[Si](C)(C)NC(=N)NCC1=CC=CC=C11530.0Standard non polar33892256
1-Benzylguanidine,1TMS,isomer #1C[Si](C)(C)NC(=N)NCC1=CC=CC=C12500.7Standard polar33892256
1-Benzylguanidine,1TMS,isomer #2C[Si](C)(C)N=C(N)NCC1=CC=CC=C11758.2Semi standard non polar33892256
1-Benzylguanidine,1TMS,isomer #2C[Si](C)(C)N=C(N)NCC1=CC=CC=C11526.2Standard non polar33892256
1-Benzylguanidine,1TMS,isomer #2C[Si](C)(C)N=C(N)NCC1=CC=CC=C12549.4Standard polar33892256
1-Benzylguanidine,1TMS,isomer #3C[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N1779.3Semi standard non polar33892256
1-Benzylguanidine,1TMS,isomer #3C[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N1616.8Standard non polar33892256
1-Benzylguanidine,1TMS,isomer #3C[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N2590.2Standard polar33892256
1-Benzylguanidine,2TMS,isomer #1C[Si](C)(C)N(C(=N)NCC1=CC=CC=C1)[Si](C)(C)C1909.2Semi standard non polar33892256
1-Benzylguanidine,2TMS,isomer #1C[Si](C)(C)N(C(=N)NCC1=CC=CC=C1)[Si](C)(C)C1752.7Standard non polar33892256
1-Benzylguanidine,2TMS,isomer #1C[Si](C)(C)N(C(=N)NCC1=CC=CC=C1)[Si](C)(C)C2470.5Standard polar33892256
1-Benzylguanidine,2TMS,isomer #2C[Si](C)(C)N=C(NCC1=CC=CC=C1)N[Si](C)(C)C1857.3Semi standard non polar33892256
1-Benzylguanidine,2TMS,isomer #2C[Si](C)(C)N=C(NCC1=CC=CC=C1)N[Si](C)(C)C1567.0Standard non polar33892256
1-Benzylguanidine,2TMS,isomer #2C[Si](C)(C)N=C(NCC1=CC=CC=C1)N[Si](C)(C)C2505.7Standard polar33892256
1-Benzylguanidine,2TMS,isomer #3C[Si](C)(C)NC(=N)N(CC1=CC=CC=C1)[Si](C)(C)C1853.1Semi standard non polar33892256
1-Benzylguanidine,2TMS,isomer #3C[Si](C)(C)NC(=N)N(CC1=CC=CC=C1)[Si](C)(C)C1719.7Standard non polar33892256
1-Benzylguanidine,2TMS,isomer #3C[Si](C)(C)NC(=N)N(CC1=CC=CC=C1)[Si](C)(C)C2462.5Standard polar33892256
1-Benzylguanidine,2TMS,isomer #4C[Si](C)(C)N=C(N)N(CC1=CC=CC=C1)[Si](C)(C)C1780.9Semi standard non polar33892256
1-Benzylguanidine,2TMS,isomer #4C[Si](C)(C)N=C(N)N(CC1=CC=CC=C1)[Si](C)(C)C1612.1Standard non polar33892256
1-Benzylguanidine,2TMS,isomer #4C[Si](C)(C)N=C(N)N(CC1=CC=CC=C1)[Si](C)(C)C2543.6Standard polar33892256
1-Benzylguanidine,3TMS,isomer #1C[Si](C)(C)N=C(NCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1879.4Semi standard non polar33892256
1-Benzylguanidine,3TMS,isomer #1C[Si](C)(C)N=C(NCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1750.9Standard non polar33892256
1-Benzylguanidine,3TMS,isomer #1C[Si](C)(C)N=C(NCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2352.7Standard polar33892256
1-Benzylguanidine,3TMS,isomer #2C[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C1832.9Semi standard non polar33892256
1-Benzylguanidine,3TMS,isomer #2C[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C1906.0Standard non polar33892256
1-Benzylguanidine,3TMS,isomer #2C[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C2377.8Standard polar33892256
1-Benzylguanidine,3TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CC1=CC=CC=C1)[Si](C)(C)C1836.2Semi standard non polar33892256
1-Benzylguanidine,3TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CC1=CC=CC=C1)[Si](C)(C)C1692.3Standard non polar33892256
1-Benzylguanidine,3TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CC1=CC=CC=C1)[Si](C)(C)C2320.7Standard polar33892256
1-Benzylguanidine,4TMS,isomer #1C[Si](C)(C)N=C(N(CC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1891.0Semi standard non polar33892256
1-Benzylguanidine,4TMS,isomer #1C[Si](C)(C)N=C(N(CC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1899.9Standard non polar33892256
1-Benzylguanidine,4TMS,isomer #1C[Si](C)(C)N=C(N(CC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2084.4Standard polar33892256
1-Benzylguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCC1=CC=CC=C12099.0Semi standard non polar33892256
1-Benzylguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCC1=CC=CC=C11779.1Standard non polar33892256
1-Benzylguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCC1=CC=CC=C12590.0Standard polar33892256
1-Benzylguanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)NCC1=CC=CC=C12001.3Semi standard non polar33892256
1-Benzylguanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)NCC1=CC=CC=C11750.4Standard non polar33892256
1-Benzylguanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)NCC1=CC=CC=C12687.3Standard polar33892256
1-Benzylguanidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N1993.2Semi standard non polar33892256
1-Benzylguanidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N1822.3Standard non polar33892256
1-Benzylguanidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N2725.7Standard polar33892256
1-Benzylguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)NCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2276.4Semi standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)NCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2180.9Standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)NCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2559.0Standard polar33892256
1-Benzylguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C2292.7Semi standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C1987.1Standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C2570.3Standard polar33892256
1-Benzylguanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2295.9Semi standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2147.7Standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2598.9Standard polar33892256
1-Benzylguanidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2231.8Semi standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2004.6Standard non polar33892256
1-Benzylguanidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2742.6Standard polar33892256
1-Benzylguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2470.5Semi standard non polar33892256
1-Benzylguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2306.2Standard non polar33892256
1-Benzylguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2559.7Standard polar33892256
1-Benzylguanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2496.7Semi standard non polar33892256
1-Benzylguanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2486.6Standard non polar33892256
1-Benzylguanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2605.5Standard polar33892256
1-Benzylguanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2472.9Semi standard non polar33892256
1-Benzylguanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2211.3Standard non polar33892256
1-Benzylguanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2570.9Standard polar33892256
1-Benzylguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2734.7Semi standard non polar33892256
1-Benzylguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2584.2Standard non polar33892256
1-Benzylguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2452.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Benzylguanidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-6f3e2bdf3605a85dd17e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Benzylguanidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 10V, Positive-QTOFsplash10-0udi-1900000000-80f426afcedb221787dd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 20V, Positive-QTOFsplash10-0006-9600000000-fe9d1f74311e3ab1bb9a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 40V, Positive-QTOFsplash10-0006-9000000000-74b69c4942ef0abb01bc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 10V, Negative-QTOFsplash10-0a4j-0900000000-ee94b0f6aa91fb8d724a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 20V, Negative-QTOFsplash10-0a4i-1900000000-0ed3ec79355b3beb7ca22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 40V, Negative-QTOFsplash10-002f-9100000000-16eb3c20acd04006277d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 10V, Positive-QTOFsplash10-0f6x-9600000000-20504ba5663b24744b692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 20V, Positive-QTOFsplash10-0006-9000000000-be05a7d83f970378f1ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 40V, Positive-QTOFsplash10-00kf-9000000000-fa7f99752e384c22a3a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 10V, Negative-QTOFsplash10-054k-5900000000-5abbe09ad6be456fbda72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 20V, Negative-QTOFsplash10-004l-9100000000-0a4c23d9187848bfab0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylguanidine 40V, Negative-QTOFsplash10-0006-9000000000-f0490f22cd1bbffcbb632021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID15781
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16644
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 ]