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Showing metabocard for Guanidinopropionic acid (HMDB0013222)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:51:14 UTC
Update Date2023-07-07 20:53:56 UTC
HMDB IDHMDB0013222
Secondary Accession Numbers
  • HMDB13222
Metabolite Identification
Common NameGuanidinopropionic acid
DescriptionBeta-Guanidinopropionic acid, also known as guanidinopropionate or N-[amino(imino)methyl]-b-alanine, belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Based on a literature review a significant number of articles have been published on Beta-Guanidinopropionic acid.
Structure
Data?1676999876
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013222 (Guanidinopropionic acid)


  Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    3.5942  -12.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231  -12.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521  -12.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086  -11.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811  -12.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666  -11.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
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3D MOL for HMDB0013222 (Guanidinopropionic acid)

HMDB0013222
     RDKit          3D
Beta-Guanidinopropionic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.5662    0.3504   -1.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.4540   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -1.2687    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.5121    0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.6434    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.1851   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.2182   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.5478   -1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.0132   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.3693   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -2.3154    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -0.8212    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.4467    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    1.4633    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.4849    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    2.1145    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.4616   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -1.0071    0.6938 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  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0013222 (Guanidinopropionic acid)


  Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    3.5942  -12.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231  -12.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521  -12.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086  -11.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811  -12.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666  -11.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013222

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)

> <INCHI_KEY>
KMXXSJLYVJEBHI-UHFFFAOYSA-N

> <FORMULA>
C4H9N3O2

> <MOLECULAR_WEIGHT>
131.1332

> <EXACT_MASS>
131.069476547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.493162763286698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamimidamidopropanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.889204979082051

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9836477892739883

> <JCHEM_PKA_STRONGEST_BASIC>
12.617530902860116

> <JCHEM_POLAR_SURFACE_AREA>
99.19999999999999

> <JCHEM_REFRACTIVITY>
41.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-guanidinopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013222 (Guanidinopropionic acid)

HMDB0013222
     RDKit          3D
Beta-Guanidinopropionic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.5662    0.3504   -1.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.4540   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -1.2687    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.5121    0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.6434    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.1851   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.2182   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.5478   -1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.0132   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.3693   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -2.3154    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -0.8212    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.4467    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    1.4633    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.4849    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    2.1145    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.4616   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -1.0071    0.6938 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  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0013222 (Guanidinopropionic acid)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  N   UNK     0       6.709 -24.042   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.043 -23.272   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.376 -24.042   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.710 -23.272   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.044 -24.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.378 -23.272   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.043 -21.732   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      14.711 -24.042   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.378 -21.732   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8    9                                                  
CONECT    7    2                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0013222 (Guanidinopropionic acid)

COMPND    HMDB0013222
HETATM    1  N1  UNL     1      -1.566   0.350  -1.072  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.552  -0.454  -0.076  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.689  -1.269   0.160  1.00  0.00           N  
HETATM    4  N3  UNL     1      -0.400  -0.512   0.787  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.386   0.643   1.095  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.185   1.185  -0.066  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.170   0.218  -0.596  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.780   0.548  -1.645  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.461  -1.013  -0.014  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.427   0.369  -1.675  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.649  -2.315   0.212  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.645  -0.821   0.296  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.170  -1.447   1.181  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.328   1.463   1.399  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.040   0.485   1.971  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.677   2.114   0.287  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.514   1.462  -0.924  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.214  -1.007   0.694  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11   12
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8    8    9
CONECT    9   18
END
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SMILES for HMDB0013222 (Guanidinopropionic acid)

NC(=N)NCCC(O)=O
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INCHI for HMDB0013222 (Guanidinopropionic acid)

InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-GuanidinopropanoateChEBI
beta-GPAChEBI
N-[Amino(imino)methyl]-beta-alanineChEBI
Guanidinopropionic acidKegg
3-Guanidinopropanoic acidGenerator
b-GPAGenerator
Β-gpaGenerator
N-[Amino(imino)methyl]-b-alanineGenerator
N-[Amino(imino)methyl]-β-alanineGenerator
GuanidinopropionateGenerator
b-GuanidinopropionateGenerator
b-Guanidinopropionic acidGenerator
beta-GuanidinopropionateGenerator
Β-guanidinopropionateGenerator
Β-guanidinopropionic acidGenerator
3-Guanidinopropionic acidHMDB
beta-GuanadinopropionateHMDB
beta-Guanidinopropionic acid.HMDB
beta-Guanidine propionic acidMeSH, HMDB
Guanidine propionateMeSH, HMDB
beta-Guanidinopropionic acidChEBI
Amidino beta-alanineMeSH
Chemical FormulaC4H9N3O2
Average Molecular Weight131.1332
Monoisotopic Molecular Weight131.069476547
IUPAC Name3-carbamimidamidopropanoic acid
Traditional Name3-guanidinopropanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCC(O)=O
InChI Identifier
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
InChI KeyKMXXSJLYVJEBHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point299.10 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.680 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.39 g/LALOGPS
logP-1.7ALOGPS
logP-2.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
pKa (Strongest Basic)12.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.42 m³·mol⁻¹ChemAxon
Polarizability12.49 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
DarkChem[M+H]+128.26831661259
DarkChem[M-H]-122.76431661259
DeepCCS[M+H]+130.75430932474
DeepCCS[M-H]-127.85630932474
DeepCCS[M-2H]-164.23930932474
DeepCCS[M+Na]+139.31730932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-132.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Beta-Guanidinopropionic acidNC(=N)NCCC(O)=O2568.5Standard polar33892256
Beta-Guanidinopropionic acidNC(=N)NCCC(O)=O1435.6Standard non polar33892256
Beta-Guanidinopropionic acidNC(=N)NCCC(O)=O1887.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Beta-Guanidinopropionic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=N)N1708.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,1TMS,isomer #2C[Si](C)(C)NC(=N)NCCC(=O)O1807.3Semi standard non polar33892256
Beta-Guanidinopropionic acid,1TMS,isomer #3C[Si](C)(C)N=C(N)NCCC(=O)O1688.9Semi standard non polar33892256
Beta-Guanidinopropionic acid,1TMS,isomer #4C[Si](C)(C)N(CCC(=O)O)C(=N)N1762.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #1C[Si](C)(C)NC(=N)NCCC(=O)O[Si](C)(C)C1862.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #1C[Si](C)(C)NC(=N)NCCC(=O)O[Si](C)(C)C1557.9Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #1C[Si](C)(C)NC(=N)NCCC(=O)O[Si](C)(C)C3016.8Standard polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN(C(=N)N)[Si](C)(C)C1758.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN(C(=N)N)[Si](C)(C)C1585.7Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN(C(=N)N)[Si](C)(C)C2915.3Standard polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)NCCC(=O)O[Si](C)(C)C1704.6Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)NCCC(=O)O[Si](C)(C)C1481.7Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #3C[Si](C)(C)N=C(N)NCCC(=O)O[Si](C)(C)C2889.8Standard polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #4C[Si](C)(C)N(C(=N)NCCC(=O)O)[Si](C)(C)C1906.6Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #4C[Si](C)(C)N(C(=N)NCCC(=O)O)[Si](C)(C)C1609.2Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #4C[Si](C)(C)N(C(=N)NCCC(=O)O)[Si](C)(C)C2847.9Standard polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #5C[Si](C)(C)N=C(NCCC(=O)O)N[Si](C)(C)C1795.5Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #5C[Si](C)(C)N=C(NCCC(=O)O)N[Si](C)(C)C1530.3Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #5C[Si](C)(C)N=C(NCCC(=O)O)N[Si](C)(C)C2895.5Standard polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #6C[Si](C)(C)NC(=N)N(CCC(=O)O)[Si](C)(C)C1863.6Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #6C[Si](C)(C)NC(=N)N(CCC(=O)O)[Si](C)(C)C1633.5Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #6C[Si](C)(C)NC(=N)N(CCC(=O)O)[Si](C)(C)C2852.6Standard polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #7C[Si](C)(C)N=C(N)N(CCC(=O)O)[Si](C)(C)C1775.2Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #7C[Si](C)(C)N=C(N)N(CCC(=O)O)[Si](C)(C)C1600.4Standard non polar33892256
Beta-Guanidinopropionic acid,2TMS,isomer #7C[Si](C)(C)N=C(N)N(CCC(=O)O)[Si](C)(C)C2837.8Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=N)N([Si](C)(C)C)[Si](C)(C)C1916.2Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=N)N([Si](C)(C)C)[Si](C)(C)C1695.9Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=N)N([Si](C)(C)C)[Si](C)(C)C2504.1Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #2C[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1832.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #2C[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1484.4Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #2C[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C2659.0Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #3C[Si](C)(C)NC(=N)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1843.8Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #3C[Si](C)(C)NC(=N)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1697.8Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #3C[Si](C)(C)NC(=N)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2557.6Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #4C[Si](C)(C)N=C(N)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1750.5Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #4C[Si](C)(C)N=C(N)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1557.5Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #4C[Si](C)(C)N=C(N)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2735.3Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #5C[Si](C)(C)N=C(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1867.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #5C[Si](C)(C)N=C(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1670.8Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #5C[Si](C)(C)N=C(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2512.5Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #6C[Si](C)(C)N(CCC(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C1875.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #6C[Si](C)(C)N(CCC(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C1791.9Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #6C[Si](C)(C)N(CCC(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C2504.5Standard polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC(=O)O)[Si](C)(C)C1833.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC(=O)O)[Si](C)(C)C1636.7Standard non polar33892256
Beta-Guanidinopropionic acid,3TMS,isomer #7C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC(=O)O)[Si](C)(C)C2513.0Standard polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1863.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1851.5Standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2275.4Standard polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #2C[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1860.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #2C[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1642.0Standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #2C[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2301.6Standard polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1827.8Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1611.3Standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2288.4Standard polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #4C[Si](C)(C)N=C(N(CCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1904.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #4C[Si](C)(C)N=C(N(CCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1825.4Standard non polar33892256
Beta-Guanidinopropionic acid,4TMS,isomer #4C[Si](C)(C)N=C(N(CCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2128.6Standard polar33892256
Beta-Guanidinopropionic acid,5TMS,isomer #1C[Si](C)(C)N=C(N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1911.8Semi standard non polar33892256
Beta-Guanidinopropionic acid,5TMS,isomer #1C[Si](C)(C)N=C(N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1816.8Standard non polar33892256
Beta-Guanidinopropionic acid,5TMS,isomer #1C[Si](C)(C)N=C(N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1936.1Standard polar33892256
Beta-Guanidinopropionic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=N)N1910.5Semi standard non polar33892256
Beta-Guanidinopropionic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)NCCC(=O)O2049.8Semi standard non polar33892256
Beta-Guanidinopropionic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NCCC(=O)O1907.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=N)N1956.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCCC(=O)O[Si](C)(C)C(C)(C)C2322.2Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCCC(=O)O[Si](C)(C)C(C)(C)C1930.0Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCCC(=O)O[Si](C)(C)C(C)(C)C2863.0Standard polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=N)N)[Si](C)(C)C(C)(C)C2199.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=N)N)[Si](C)(C)C(C)(C)C1982.8Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=N)N)[Si](C)(C)C(C)(C)C2949.6Standard polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NCCC(=O)O[Si](C)(C)C(C)(C)C2141.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NCCC(=O)O[Si](C)(C)C(C)(C)C1842.3Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)NCCC(=O)O[Si](C)(C)C(C)(C)C2946.1Standard polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)NCCC(=O)O)[Si](C)(C)C(C)(C)C2328.3Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)NCCC(=O)O)[Si](C)(C)C(C)(C)C2006.6Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)NCCC(=O)O)[Si](C)(C)C(C)(C)C2718.9Standard polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O)N[Si](C)(C)C(C)(C)C2291.5Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O)N[Si](C)(C)C(C)(C)C1840.0Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O)N[Si](C)(C)C(C)(C)C2720.1Standard polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2302.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2023.0Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=N)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2738.4Standard polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2185.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCC(=O)O)[Si](C)(C)C(C)(C)C1922.6Standard non polar33892256
Beta-Guanidinopropionic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2869.6Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2528.1Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2275.2Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2625.6Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2460.6Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1997.0Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2654.6Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2502.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2270.7Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2659.4Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2394.4Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2088.2Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2901.8Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2478.5Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2175.1Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2565.6Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2487.6Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2372.4Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2614.9Standard polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2447.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2104.5Standard non polar33892256
Beta-Guanidinopropionic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2572.5Standard polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2710.4Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2584.4Standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2575.8Standard polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2670.5Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2327.6Standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2542.7Standard polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2620.4Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2270.7Standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2550.9Standard polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2693.0Semi standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2487.6Standard non polar33892256
Beta-Guanidinopropionic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2448.7Standard polar33892256
Beta-Guanidinopropionic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CCC(=O)O[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)C2895.7Semi standard non polar33892256
Beta-Guanidinopropionic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CCC(=O)O[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)C2662.3Standard non polar33892256
Beta-Guanidinopropionic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CCC(=O)O[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)C2428.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Guanidinopropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9100000000-351fe5459bc2aa982f1d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guanidinopropionic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9700000000-8fa57b59d327575729662017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guanidinopropionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QTOF , negative-QTOFsplash10-000i-9000000000-4458e96907418a84d54b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-555c4102f4a65d8aed9b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QQ , positive-QTOFsplash10-00di-9400000000-202f65d00956e051d5b02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-2ba68363493ccaf36ede2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QQ , positive-QTOFsplash10-05fr-9000000000-245d3980a77046e1db8d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QQ , positive-QTOFsplash10-052f-9000000000-4659c75c5d7116058d412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid LC-ESI-QTOF , positive-QTOFsplash10-0089-6900000000-23e0505168600ceb154d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Guanidinopropionic acid 35V, Positive-QTOFsplash10-03k9-9000000000-04ea2687312454f3f43b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 10V, Positive-QTOFsplash10-03di-2900000000-d05e3c3a923d5ffaf3982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 20V, Positive-QTOFsplash10-03k9-9200000000-6b780b0080ec3851a2a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 40V, Positive-QTOFsplash10-03fu-9000000000-585f46f520a38f066ad02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 10V, Negative-QTOFsplash10-001r-9600000000-e7ba0696feae67ecd2c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 20V, Negative-QTOFsplash10-059l-9000000000-1ad5c9a7f49f2b5eab632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 40V, Negative-QTOFsplash10-0006-9000000000-28676e3aacf9b4d8ea552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 10V, Negative-QTOFsplash10-000i-9000000000-d58857401b43d8ccc8b52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 20V, Negative-QTOFsplash10-006x-9000000000-5900927063e733df75f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 40V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 10V, Positive-QTOFsplash10-02tc-7900000000-23251cef83c81d03c9262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 20V, Positive-QTOFsplash10-00di-9000000000-9b84fcc1808b7ece83702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanidinopropionic acid 40V, Positive-QTOFsplash10-0006-9000000000-dd976c4f7e1faaec59fd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified<0.0252 uMAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified13.71 (6.38-69.84) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.220 +/- 0.140 uMAdult (>18 years old)Both
Uremia		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Uremia
  1. Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029341
KNApSAcK IDNot Available
Chemspider ID61020
KEGG Compound IDC03065
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGuanidinopropionic_acid
METLIN IDNot Available
PubChem Compound67701
PDB IDNot Available
ChEBI ID15968
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1190271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Metzner L, Dorn M, Markwardt F, Brandsch M: The orally active antihyperglycemic drug beta-guanidinopropionic acid is transported by the human proton-coupled amino acid transporter hPAT1. Mol Pharm. 2009 May-Jun;6(3):1006-11. doi: 10.1021/mp9000684. [PubMed:19358571 ]
  2. Oudman I, Clark JF, Brewster LM: The effect of the creatine analogue beta-guanidinopropionic acid on energy metabolism: a systematic review. PLoS One. 2013;8(1):e52879. doi: 10.1371/journal.pone.0052879. Epub 2013 Jan 9. [PubMed:23326362 ]