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Showing metabocard for Agmatine (HMDB0001432)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:42 UTC
HMDB IDHMDB0001432
Secondary Accession Numbers
  • HMDB0060259
  • HMDB01432
  • HMDB60259
Metabolite Identification
Common NameAgmatine
DescriptionAgmatine ((4-aminobutyl)guanidine, NH2-CH2-CH2-CH2-CH2-NH-C(-NH2)(=NH)) is the decarboxylation product of the amino acid arginine and is an intermediate in polyamine biosynthesis. It is a putative neurotransmitter. It is synthesized in the brain, stored in synaptic vesicles, accumulated by uptake, released by membrane depolarization, and inactivated by agmatinase. Agmatine binds to 2-adrenergic receptor and imidazoline binding sites, and blocks NMDA receptors and other cation ligand-gated channels. Agmatine inhibits nitric oxide synthase (NOS), and induces the release of some peptide hormones. Treatment with exogenous agmatine exerts neuroprotective effects in animal models of neurotrauma.
Structure
Data?1676999742
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001432 (Agmatine)


  Mrv1652305271900022D          

  9  8  0  0  0  0            999 V2000
    0.1594   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0001432 (Agmatine)

HMDB0001432
     RDKit          3D
Agmatine
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.5687   -0.0701   -0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.7771    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.1645    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.3358    0.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.3378    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.7085    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.4069    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.6081   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    0.6126   -0.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -1.0958   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    2.8815    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.5053   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    0.4919    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694    0.3886   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.1959   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.4163    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.2004    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.3191   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.7991    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.4004   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -1.2459   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.8779    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.3681   -1.0758 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  1  0
  8  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
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0001432 (Agmatine)


  Mrv1652305271900022D          

  9  8  0  0  0  0            999 V2000
    0.1594   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001432

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

> <INCHI_KEY>
QYPPJABKJHAVHS-UHFFFAOYSA-N

> <FORMULA>
C5H14N4

> <MOLECULAR_WEIGHT>
130.1915

> <EXACT_MASS>
130.121846468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.013803645262437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobutyl)guanidine

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.1788910146666667

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.605114263747222

> <JCHEM_POLAR_SURFACE_AREA>
87.92

> <JCHEM_REFRACTIVITY>
48.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agmatine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001432 (Agmatine)

HMDB0001432
     RDKit          3D
Agmatine
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.5687   -0.0701   -0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.7771    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.1645    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.3358    0.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.3378    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.7085    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.4069    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.6081   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    0.6126   -0.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -1.0958   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    2.8815    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.5053   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    0.4919    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694    0.3886   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.1959   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.4163    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.2004    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.3191   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.7991    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.4004   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -1.2459   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.8779    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.3681   -1.0758 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  1  0
  8  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
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0001432 (Agmatine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.298  -0.170   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.630   0.602   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.034   0.602   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.969  -0.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.373  -0.170   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.301   0.602   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.969  -1.715   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.706   0.602   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.045  -0.170   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001432 (Agmatine)

COMPND    HMDB0001432
HETATM    1  N1  UNL     1       3.569  -0.070  -0.351  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.719   0.777   0.174  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.007   2.165   0.057  1.00  0.00           N  
HETATM    4  N3  UNL     1       1.552   0.336   0.836  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.489  -0.338   0.129  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.646  -0.708   1.054  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.749  -1.407   0.324  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.370  -0.608  -0.772  1.00  0.00           C  
HETATM    9  N4  UNL     1      -2.965   0.613  -0.398  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.405  -1.096  -0.293  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.585   2.881   0.696  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.656   2.505  -0.680  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.440   0.492   1.855  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.069   0.389  -0.626  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.864  -1.196  -0.451  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.237  -1.416   1.803  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.975   0.200   1.581  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.294  -2.319  -0.154  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.511  -1.799   1.024  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.585  -0.400  -1.544  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.136  -1.246  -1.261  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.922   0.878   0.595  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.963   1.368  -1.076  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   18   19
CONECT    8    9   20   21
CONECT    9   22   23
END
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SMILES for HMDB0001432 (Agmatine)

NCCCCNC(N)=N
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INCHI for HMDB0001432 (Agmatine)

InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(4-Aminobutyl) guanidineChEBI
(4-Aminobutyl)guanidineChEBI
N-(4-Aminobutyl)guanidineChEBI
(4-Aminobutyl)-guanidineHMDB
1-(4-Aminobutyl)guanidineHMDB
1-Amino-4-guanidinobutaneHMDB
1-Amino-4-guanidobutaneHMDB
4-Guanidino-1-butanamineHMDB
AgmatiniumHMDB
ArgmatineHMDB
N-(Aminoiminomethyl)-1,4-butanediamineHMDB
N-4-AminobutylguanidineHMDB
1 Amino 4 guanidinobutaneHMDB
4-(Aminobutyl)guanidineHMDB
Chemical FormulaC5H14N4
Average Molecular Weight130.1915
Monoisotopic Molecular Weight130.121846468
IUPAC NameN-(4-aminobutyl)guanidine
Traditional Nameagmatine
CAS Registry Number306-60-5
SMILES
NCCCCNC(N)=N
InChI Identifier
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChI KeyQYPPJABKJHAVHS-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
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Baker129.96230932474
[M+H]+MetCCS_train_pos128.16130932474
[M+H]+Not Available128.5http://allccs.zhulab.cn/database/detail?ID=AllCCS00000538
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.61 g/LALOGPS
logP-1ALOGPS
logP-1.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)12.61ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area87.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.09 m³·mol⁻¹ChemAxon
Polarizability15.01 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]+127.96831661259
DarkChem[M-H]-124.97731661259
AllCCS[M+H]+130.20532859911
AllCCS[M-H]-129.58632859911
DeepCCS[M+H]+133.41430932474
DeepCCS[M-H]-131.42330932474
DeepCCS[M-2H]-166.93330932474
DeepCCS[M+Na]+141.5730932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+126.232859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AgmatineNCCCCNC(N)=N2509.9Standard polar33892256
AgmatineNCCCCNC(N)=N1416.2Standard non polar33892256
AgmatineNCCCCNC(N)=N1682.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Agmatine,1TMS,isomer #1C[Si](C)(C)NCCCCNC(=N)N1824.1Semi standard non polar33892256
Agmatine,1TMS,isomer #1C[Si](C)(C)NCCCCNC(=N)N1471.0Standard non polar33892256
Agmatine,1TMS,isomer #1C[Si](C)(C)NCCCCNC(=N)N3217.8Standard polar33892256
Agmatine,1TMS,isomer #2C[Si](C)(C)NC(=N)NCCCCN1856.5Semi standard non polar33892256
Agmatine,1TMS,isomer #2C[Si](C)(C)NC(=N)NCCCCN1506.3Standard non polar33892256
Agmatine,1TMS,isomer #2C[Si](C)(C)NC(=N)NCCCCN3162.1Standard polar33892256
Agmatine,1TMS,isomer #3C[Si](C)(C)N(CCCCN)C(=N)N1758.0Semi standard non polar33892256
Agmatine,1TMS,isomer #3C[Si](C)(C)N(CCCCN)C(=N)N1491.3Standard non polar33892256
Agmatine,1TMS,isomer #3C[Si](C)(C)N(CCCCN)C(=N)N3189.9Standard polar33892256
Agmatine,1TMS,isomer #4C[Si](C)(C)N=C(N)NCCCCN1705.4Semi standard non polar33892256
Agmatine,1TMS,isomer #4C[Si](C)(C)N=C(N)NCCCCN1462.3Standard non polar33892256
Agmatine,1TMS,isomer #4C[Si](C)(C)N=C(N)NCCCCN3057.9Standard polar33892256
Agmatine,2TMS,isomer #1C[Si](C)(C)NCCCCNC(=N)N[Si](C)(C)C2008.6Semi standard non polar33892256
Agmatine,2TMS,isomer #1C[Si](C)(C)NCCCCNC(=N)N[Si](C)(C)C1695.1Standard non polar33892256
Agmatine,2TMS,isomer #1C[Si](C)(C)NCCCCNC(=N)N[Si](C)(C)C3008.4Standard polar33892256
Agmatine,2TMS,isomer #2C[Si](C)(C)N(CCCCNC(=N)N)[Si](C)(C)C2021.2Semi standard non polar33892256
Agmatine,2TMS,isomer #2C[Si](C)(C)N(CCCCNC(=N)N)[Si](C)(C)C1706.6Standard non polar33892256
Agmatine,2TMS,isomer #2C[Si](C)(C)N(CCCCNC(=N)N)[Si](C)(C)C3292.4Standard polar33892256
Agmatine,2TMS,isomer #3C[Si](C)(C)NCCCCN(C(=N)N)[Si](C)(C)C1889.5Semi standard non polar33892256
Agmatine,2TMS,isomer #3C[Si](C)(C)NCCCCN(C(=N)N)[Si](C)(C)C1708.3Standard non polar33892256
Agmatine,2TMS,isomer #3C[Si](C)(C)NCCCCN(C(=N)N)[Si](C)(C)C2908.8Standard polar33892256
Agmatine,2TMS,isomer #4C[Si](C)(C)N=C(N)NCCCCN[Si](C)(C)C1788.1Semi standard non polar33892256
Agmatine,2TMS,isomer #4C[Si](C)(C)N=C(N)NCCCCN[Si](C)(C)C1647.5Standard non polar33892256
Agmatine,2TMS,isomer #4C[Si](C)(C)N=C(N)NCCCCN[Si](C)(C)C2885.5Standard polar33892256
Agmatine,2TMS,isomer #5C[Si](C)(C)N(C(=N)NCCCCN)[Si](C)(C)C1900.4Semi standard non polar33892256
Agmatine,2TMS,isomer #5C[Si](C)(C)N(C(=N)NCCCCN)[Si](C)(C)C1744.7Standard non polar33892256
Agmatine,2TMS,isomer #5C[Si](C)(C)N(C(=N)NCCCCN)[Si](C)(C)C2961.3Standard polar33892256
Agmatine,2TMS,isomer #6C[Si](C)(C)N=C(NCCCCN)N[Si](C)(C)C1836.6Semi standard non polar33892256
Agmatine,2TMS,isomer #6C[Si](C)(C)N=C(NCCCCN)N[Si](C)(C)C1622.5Standard non polar33892256
Agmatine,2TMS,isomer #6C[Si](C)(C)N=C(NCCCCN)N[Si](C)(C)C2926.4Standard polar33892256
Agmatine,2TMS,isomer #7C[Si](C)(C)NC(=N)N(CCCCN)[Si](C)(C)C1837.4Semi standard non polar33892256
Agmatine,2TMS,isomer #7C[Si](C)(C)NC(=N)N(CCCCN)[Si](C)(C)C1720.1Standard non polar33892256
Agmatine,2TMS,isomer #7C[Si](C)(C)NC(=N)N(CCCCN)[Si](C)(C)C2940.2Standard polar33892256
Agmatine,2TMS,isomer #8C[Si](C)(C)N=C(N)N(CCCCN)[Si](C)(C)C1739.5Semi standard non polar33892256
Agmatine,2TMS,isomer #8C[Si](C)(C)N=C(N)N(CCCCN)[Si](C)(C)C1634.0Standard non polar33892256
Agmatine,2TMS,isomer #8C[Si](C)(C)N=C(N)N(CCCCN)[Si](C)(C)C3038.3Standard polar33892256
Agmatine,3TMS,isomer #1C[Si](C)(C)NC(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C2187.3Semi standard non polar33892256
Agmatine,3TMS,isomer #1C[Si](C)(C)NC(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C1835.6Standard non polar33892256
Agmatine,3TMS,isomer #1C[Si](C)(C)NC(=N)NCCCCN([Si](C)(C)C)[Si](C)(C)C2880.2Standard polar33892256
Agmatine,3TMS,isomer #10C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C1800.4Semi standard non polar33892256
Agmatine,3TMS,isomer #10C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C1704.9Standard non polar33892256
Agmatine,3TMS,isomer #10C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN)[Si](C)(C)C2641.2Standard polar33892256
Agmatine,3TMS,isomer #2C[Si](C)(C)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C1942.3Semi standard non polar33892256
Agmatine,3TMS,isomer #2C[Si](C)(C)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C1875.3Standard non polar33892256
Agmatine,3TMS,isomer #2C[Si](C)(C)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C2619.4Standard polar33892256
Agmatine,3TMS,isomer #3C[Si](C)(C)N=C(NCCCCN[Si](C)(C)C)N[Si](C)(C)C1922.0Semi standard non polar33892256
Agmatine,3TMS,isomer #3C[Si](C)(C)N=C(NCCCCN[Si](C)(C)C)N[Si](C)(C)C1669.2Standard non polar33892256
Agmatine,3TMS,isomer #3C[Si](C)(C)N=C(NCCCCN[Si](C)(C)C)N[Si](C)(C)C2711.9Standard polar33892256
Agmatine,3TMS,isomer #4C[Si](C)(C)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C2008.5Semi standard non polar33892256
Agmatine,3TMS,isomer #4C[Si](C)(C)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C1897.1Standard non polar33892256
Agmatine,3TMS,isomer #4C[Si](C)(C)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C2568.2Standard polar33892256
Agmatine,3TMS,isomer #5C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N2031.7Semi standard non polar33892256
Agmatine,3TMS,isomer #5C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N1899.8Standard non polar33892256
Agmatine,3TMS,isomer #5C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N2888.6Standard polar33892256
Agmatine,3TMS,isomer #6C[Si](C)(C)N=C(N)NCCCCN([Si](C)(C)C)[Si](C)(C)C1923.5Semi standard non polar33892256
Agmatine,3TMS,isomer #6C[Si](C)(C)N=C(N)NCCCCN([Si](C)(C)C)[Si](C)(C)C1781.1Standard non polar33892256
Agmatine,3TMS,isomer #6C[Si](C)(C)N=C(N)NCCCCN([Si](C)(C)C)[Si](C)(C)C2912.2Standard polar33892256
Agmatine,3TMS,isomer #7C[Si](C)(C)N=C(N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1844.8Semi standard non polar33892256
Agmatine,3TMS,isomer #7C[Si](C)(C)N=C(N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1736.0Standard non polar33892256
Agmatine,3TMS,isomer #7C[Si](C)(C)N=C(N)N(CCCCN[Si](C)(C)C)[Si](C)(C)C2754.4Standard polar33892256
Agmatine,3TMS,isomer #8C[Si](C)(C)N=C(NCCCCN)N([Si](C)(C)C)[Si](C)(C)C1833.9Semi standard non polar33892256
Agmatine,3TMS,isomer #8C[Si](C)(C)N=C(NCCCCN)N([Si](C)(C)C)[Si](C)(C)C1741.4Standard non polar33892256
Agmatine,3TMS,isomer #8C[Si](C)(C)N=C(NCCCCN)N([Si](C)(C)C)[Si](C)(C)C2663.9Standard polar33892256
Agmatine,3TMS,isomer #9C[Si](C)(C)N(CCCCN)C(=N)N([Si](C)(C)C)[Si](C)(C)C1835.9Semi standard non polar33892256
Agmatine,3TMS,isomer #9C[Si](C)(C)N(CCCCN)C(=N)N([Si](C)(C)C)[Si](C)(C)C1922.4Standard non polar33892256
Agmatine,3TMS,isomer #9C[Si](C)(C)N(CCCCN)C(=N)N([Si](C)(C)C)[Si](C)(C)C2706.8Standard polar33892256
Agmatine,4TMS,isomer #1C[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2198.2Semi standard non polar33892256
Agmatine,4TMS,isomer #1C[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2007.1Standard non polar33892256
Agmatine,4TMS,isomer #1C[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2500.6Standard polar33892256
Agmatine,4TMS,isomer #2C[Si](C)(C)N=C(NCCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2076.1Semi standard non polar33892256
Agmatine,4TMS,isomer #2C[Si](C)(C)N=C(NCCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1742.8Standard non polar33892256
Agmatine,4TMS,isomer #2C[Si](C)(C)N=C(NCCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2625.0Standard polar33892256
Agmatine,4TMS,isomer #3C[Si](C)(C)NC(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2111.3Semi standard non polar33892256
Agmatine,4TMS,isomer #3C[Si](C)(C)NC(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1994.7Standard non polar33892256
Agmatine,4TMS,isomer #3C[Si](C)(C)NC(=N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2549.6Standard polar33892256
Agmatine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1898.2Semi standard non polar33892256
Agmatine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C1770.2Standard non polar33892256
Agmatine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN[Si](C)(C)C)[Si](C)(C)C2344.8Standard polar33892256
Agmatine,4TMS,isomer #5C[Si](C)(C)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1934.7Semi standard non polar33892256
Agmatine,4TMS,isomer #5C[Si](C)(C)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2040.8Standard non polar33892256
Agmatine,4TMS,isomer #5C[Si](C)(C)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2335.8Standard polar33892256
Agmatine,4TMS,isomer #6C[Si](C)(C)N=C(NCCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1905.8Semi standard non polar33892256
Agmatine,4TMS,isomer #6C[Si](C)(C)N=C(NCCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1807.1Standard non polar33892256
Agmatine,4TMS,isomer #6C[Si](C)(C)N=C(NCCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2357.9Standard polar33892256
Agmatine,4TMS,isomer #7C[Si](C)(C)N=C(N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2002.0Semi standard non polar33892256
Agmatine,4TMS,isomer #7C[Si](C)(C)N=C(N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1835.9Standard non polar33892256
Agmatine,4TMS,isomer #7C[Si](C)(C)N=C(N)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2782.3Standard polar33892256
Agmatine,4TMS,isomer #8C[Si](C)(C)N=C(N(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1871.1Semi standard non polar33892256
Agmatine,4TMS,isomer #8C[Si](C)(C)N=C(N(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1880.5Standard non polar33892256
Agmatine,4TMS,isomer #8C[Si](C)(C)N=C(N(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2333.0Standard polar33892256
Agmatine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C2144.3Semi standard non polar33892256
Agmatine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C2155.4Standard non polar33892256
Agmatine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C2292.9Standard polar33892256
Agmatine,5TMS,isomer #2C[Si](C)(C)N=C(NCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2128.3Semi standard non polar33892256
Agmatine,5TMS,isomer #2C[Si](C)(C)N=C(NCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1889.0Standard non polar33892256
Agmatine,5TMS,isomer #2C[Si](C)(C)N=C(NCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2304.8Standard polar33892256
Agmatine,5TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2096.6Semi standard non polar33892256
Agmatine,5TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1866.9Standard non polar33892256
Agmatine,5TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2292.5Standard polar33892256
Agmatine,5TMS,isomer #4C[Si](C)(C)N=C(N(CCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1947.1Semi standard non polar33892256
Agmatine,5TMS,isomer #4C[Si](C)(C)N=C(N(CCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1980.8Standard non polar33892256
Agmatine,5TMS,isomer #4C[Si](C)(C)N=C(N(CCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2005.9Standard polar33892256
Agmatine,6TMS,isomer #1C[Si](C)(C)N=C(N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2210.3Semi standard non polar33892256
Agmatine,6TMS,isomer #1C[Si](C)(C)N=C(N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2066.2Standard non polar33892256
Agmatine,6TMS,isomer #1C[Si](C)(C)N=C(N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1973.2Standard polar33892256
Agmatine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=N)N2001.2Semi standard non polar33892256
Agmatine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=N)N1692.8Standard non polar33892256
Agmatine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=N)N3381.0Standard polar33892256
Agmatine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)NCCCCN2070.4Semi standard non polar33892256
Agmatine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)NCCCCN1693.5Standard non polar33892256
Agmatine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)NCCCCN3153.3Standard polar33892256
Agmatine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)C(=N)N1935.2Semi standard non polar33892256
Agmatine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)C(=N)N1693.2Standard non polar33892256
Agmatine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)C(=N)N3255.1Standard polar33892256
Agmatine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NCCCCN1917.2Semi standard non polar33892256
Agmatine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NCCCCN1656.5Standard non polar33892256
Agmatine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NCCCCN3162.7Standard polar33892256
Agmatine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C2482.6Semi standard non polar33892256
Agmatine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C2056.7Standard non polar33892256
Agmatine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C2880.8Standard polar33892256
Agmatine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C2372.2Semi standard non polar33892256
Agmatine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C2050.7Standard non polar33892256
Agmatine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C3270.7Standard polar33892256
Agmatine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C2325.4Semi standard non polar33892256
Agmatine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C2105.6Standard non polar33892256
Agmatine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C2965.1Standard polar33892256
Agmatine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NCCCCN[Si](C)(C)C(C)(C)C2234.1Semi standard non polar33892256
Agmatine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NCCCCN[Si](C)(C)C(C)(C)C2004.5Standard non polar33892256
Agmatine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NCCCCN[Si](C)(C)C(C)(C)C2964.5Standard polar33892256
Agmatine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)NCCCCN)[Si](C)(C)C(C)(C)C2274.4Semi standard non polar33892256
Agmatine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)NCCCCN)[Si](C)(C)C(C)(C)C2099.8Standard non polar33892256
Agmatine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)NCCCCN)[Si](C)(C)C(C)(C)C2854.0Standard polar33892256
Agmatine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NCCCCN)N[Si](C)(C)C(C)(C)C2271.5Semi standard non polar33892256
Agmatine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NCCCCN)N[Si](C)(C)C(C)(C)C1942.7Standard non polar33892256
Agmatine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NCCCCN)N[Si](C)(C)C(C)(C)C2826.1Standard polar33892256
Agmatine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN)[Si](C)(C)C(C)(C)C2275.1Semi standard non polar33892256
Agmatine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN)[Si](C)(C)C(C)(C)C2095.7Standard non polar33892256
Agmatine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN)[Si](C)(C)C(C)(C)C2852.7Standard polar33892256
Agmatine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN)[Si](C)(C)C(C)(C)C2180.4Semi standard non polar33892256
Agmatine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN)[Si](C)(C)C(C)(C)C1992.2Standard non polar33892256
Agmatine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN)[Si](C)(C)C(C)(C)C3085.4Standard polar33892256
Agmatine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2768.2Semi standard non polar33892256
Agmatine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2373.2Standard non polar33892256
Agmatine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2851.5Standard polar33892256
Agmatine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C2428.9Semi standard non polar33892256
Agmatine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C2203.9Standard non polar33892256
Agmatine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN)[Si](C)(C)C(C)(C)C2670.8Standard polar33892256
Agmatine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2637.0Semi standard non polar33892256
Agmatine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2430.3Standard non polar33892256
Agmatine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2696.2Standard polar33892256
Agmatine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NCCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2590.7Semi standard non polar33892256
Agmatine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NCCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2169.4Standard non polar33892256
Agmatine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NCCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2690.9Standard polar33892256
Agmatine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
Agmatine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2429.5Standard non polar33892256
Agmatine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2668.2Standard polar33892256
Agmatine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N2642.4Semi standard non polar33892256
Agmatine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N2442.1Standard non polar33892256
Agmatine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N2989.1Standard polar33892256
Agmatine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2564.7Semi standard non polar33892256
Agmatine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2302.5Standard non polar33892256
Agmatine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3020.8Standard polar33892256
Agmatine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2505.6Semi standard non polar33892256
Agmatine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2259.6Standard non polar33892256
Agmatine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2920.5Standard polar33892256
Agmatine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(NCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2431.6Semi standard non polar33892256
Agmatine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(NCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2253.4Standard non polar33892256
Agmatine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(NCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2662.0Standard polar33892256
Agmatine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CCCCN)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2463.2Semi standard non polar33892256
Agmatine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CCCCN)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2469.3Standard non polar33892256
Agmatine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CCCCN)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2706.8Standard polar33892256
Agmatine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2951.5Semi standard non polar33892256
Agmatine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2686.5Standard non polar33892256
Agmatine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.0Standard polar33892256
Agmatine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2900.1Semi standard non polar33892256
Agmatine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2463.9Standard non polar33892256
Agmatine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2719.2Standard polar33892256
Agmatine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2949.2Semi standard non polar33892256
Agmatine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.4Standard non polar33892256
Agmatine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2725.1Standard polar33892256
Agmatine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2738.8Semi standard non polar33892256
Agmatine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2417.3Standard non polar33892256
Agmatine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2586.3Standard polar33892256
Agmatine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2817.8Semi standard non polar33892256
Agmatine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2744.7Standard non polar33892256
Agmatine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2617.1Standard polar33892256
Agmatine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NCCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2754.0Semi standard non polar33892256
Agmatine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NCCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2482.1Standard non polar33892256
Agmatine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NCCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2578.0Standard polar33892256
Agmatine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2848.0Semi standard non polar33892256
Agmatine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2555.4Standard non polar33892256
Agmatine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2994.0Standard polar33892256
Agmatine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2692.7Semi standard non polar33892256
Agmatine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2548.6Standard non polar33892256
Agmatine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2560.9Standard polar33892256
Agmatine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3143.4Semi standard non polar33892256
Agmatine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2964.0Standard non polar33892256
Agmatine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2637.1Standard polar33892256
Agmatine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCCCN([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)C3119.2Semi standard non polar33892256
Agmatine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCCCN([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)C2770.9Standard non polar33892256
Agmatine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCCCCN([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)C2618.8Standard polar33892256
Agmatine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3103.6Semi standard non polar33892256
Agmatine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2737.0Standard non polar33892256
Agmatine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2646.0Standard polar33892256
Agmatine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(CCCCN[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)C3006.2Semi standard non polar33892256
Agmatine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(CCCCN[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)C2799.5Standard non polar33892256
Agmatine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(CCCCN[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)C2482.1Standard polar33892256
Agmatine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CCCCN([Si](C)(C)C(C)(C)C)[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)C3353.4Semi standard non polar33892256
Agmatine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CCCCN([Si](C)(C)C(C)(C)C)[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)C3078.7Standard non polar33892256
Agmatine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(CCCCN([Si](C)(C)C(C)(C)C)[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)C2543.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Agmatine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-0900000000-a9f6a71ff1ddda580ea92014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Agmatine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00di-1910000000-4c97cf5e84d752009d1a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Agmatine GC-MS (3 TMS)splash10-00di-1910000000-de398de0f062b85c083c2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Agmatine GC-MS (Non-derivatized)splash10-00di-1910000000-de398de0f062b85c083c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Agmatine GC-MS (Non-derivatized)splash10-00di-1910000000-de398de0f062b85c083c2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Agmatine GC-MS (Non-derivatized) - 70eV, Positivesplash10-008c-9000000000-ba695487db67f42d26172017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Agmatine 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 - Agmatine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00e9-9700000000-dcb266f2466b6490a4872012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00di-9000000000-e4747ffbbb1c0aa02f4e2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00di-9000000000-e97e998997ab8bfcedb52012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-001i-0900000000-4843789c1dd06e41493d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-00di-9200000000-a6b84c1241179a3739f82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-00di-9000000000-57f390519e8ddbcb80a82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-00di-9000000000-e38858b8c1a4fb2a6b142012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-00di-9000000000-2e6fd942608b84941a7d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-001i-0900000000-075bad34dbbb7544e0532012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-00di-9600000000-368edccb095766335b382012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QTOF , positive-QTOFsplash10-001i-0900000000-6599222abf093d4065842017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-4843789c1dd06e41493d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ , positive-QTOFsplash10-00di-9200000000-a6b84c1241179a3739f82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-57f390519e8ddbcb80a82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-e38858b8c1a4fb2a6b142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-2e6fd942608b84941a7d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QTOF , positive-QTOFsplash10-001i-0900000000-075bad34dbbb7544e0532017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine LC-ESI-QTOF , positive-QTOFsplash10-00di-9600000000-368edccb095766335b382017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Agmatine , positive-QTOFsplash10-0229-9500000000-1c515d08e5bc52668dc42017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agmatine 10V, Positive-QTOFsplash10-03e9-3900000000-21dc8634e0e5c79fc8252015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agmatine 20V, Positive-QTOFsplash10-03di-9300000000-55aa9e9ef7923b67457f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agmatine 40V, Positive-QTOFsplash10-03dl-9000000000-ec5b24cf1199482a883d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agmatine 10V, Negative-QTOFsplash10-002r-9500000000-f8e119f2ba53222591a12015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agmatine 20V, Negative-QTOFsplash10-000i-9000000000-c4883e27e32ef6874c132015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agmatine 40V, Negative-QTOFsplash10-0006-9000000000-2b9c32eb2684272e86a22015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 Locations
  • Mitochondria
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.310 +/- 0.0699 uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.0232 +/- 0.0382 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.0403 +/- 0.0425 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.0578 +/- 0.0466 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.170 +/- 0.210 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.025 (0.02-0.03) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB08838
Phenol Explorer Compound IDNot Available
FooDB IDFDB008310
KNApSAcK IDC00001400
Chemspider ID194
KEGG Compound IDC00179
BioCyc IDAGMATHINE
BiGG ID34153
Wikipedia LinkAgmatine
METLIN ID3523
PubChem Compound199
PDB IDNot Available
ChEBI ID17431
Food Biomarker OntologyNot Available
VMH IDAGM
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Halaris A, Piletz JE: Relevance of imidazoline receptors and agmatine to psychiatry: a decade of progress. Ann N Y Acad Sci. 2003 Dec;1009:1-20. [PubMed:15028565 ]
  2. Feng Y, Halaris AE, Piletz JE: Determination of agmatine in brain and plasma using high-performance liquid chromatography with fluorescence detection. J Chromatogr B Biomed Sci Appl. 1997 Apr 11;691(2):277-86. [PubMed:9174263 ]
  3. Atlas D: Molecular and physiological properties of clonidine-displacing substance. Ann N Y Acad Sci. 1995 Jul 12;763:314-24. [PubMed:7677341 ]
  4. Zhao S, Wang B, Yuan H, Xiao D: Determination of agmatine in biological samples by capillary electrophoresis with optical fiber light-emitting-diode-induced fluorescence detection. J Chromatogr A. 2006 Aug 4;1123(1):138-41. Epub 2006 Jul 3. [PubMed:16820162 ]
  5. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

Enzyme Details
1. Arginine decarboxylase
General function:
Involved in catalytic activity
Specific function:
Decarboxylates L-arginine to agmatine. Truncated splice isoforms probably lack activity.
Gene Name:
ADC
Uniprot ID:
Q96A70
Molecular weight:
49979.185
Reactions
L-Arginine → Agmatine + CO(2)details
L-Arginine → Agmatine + Carbon dioxidedetails
Enzyme Details
2. Agmatinase, mitochondrial
General function:
Involved in agmatinase activity
Specific function:
Not Available
Gene Name:
AGMAT
Uniprot ID:
Q9BSE5
Molecular weight:
37660.065
Reactions
Agmatine + Water → Putrescine + Ureadetails
Enzyme Details
3. Solute carrier family 22 member 15
General function:
Involved in transporter activity
Specific function:
Probably transports organic cations. Appears not to be the agmatine transporter
Gene Name:
SLC22A15
Uniprot ID:
Q8IZD6
Molecular weight:
60539.5