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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:36 UTC

Update Date

2023-05-30 20:56:03 UTC

HMDB ID

HMDB0003148

Secondary Accession Numbers

HMDB03148

Metabolite Identification

Common Name

Argininic acid

Description

Tissue accumulation of argininic acid (AA) occurs in hyperargininemia. Hyperargininemia, an inborn error of the urea cycle, is caused by a severe deficiency of liver arginase, resulting in elevated tissue levels of arginine (Arg) and other guanidino compounds (GC). Affected patients present a neurological syndrome consisting of a variable degree of mental retardation, epilepsy and progressive spasticity whose pathophysiology is far from understood. Guanidino compounds accumulate in other pathological conditions such as uremia and epilepsy and some evidence supports the hypothesis that these compounds contribute to the neurological dysfunction characteristic of these diseases. The increase of these compounds occurs by blockage of the arginase reaction, activating secondary biochemical pathways. Thus, Arg is converted to α-keto-δ-guanidinovaleric acid by transamination, and this compound forms AA by hydrogenation. (PMID 12615083 ). AA has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      25.926 -16.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.928 -16.452   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      24.593 -17.222   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      33.928 -14.912   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      27.260 -17.222   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      32.595 -17.222   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      25.926 -14.912   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      32.595 -18.762   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      28.594 -16.452   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.261 -16.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.927 -17.222   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      35.262 -17.222   0.000  0.00  0.00           O+0
CONECT    1    3    5    7                                                  
CONECT    2    6    4   12                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    5   11                                                       
CONECT   10    6   11                                                       
CONECT   11    9   10                                                       
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Argininate	Generator
Arginic acid	HMDB
(2S)-5-Carbamimidamido-2-hydroxypentanoate	Generator, HMDB
Argininic acid	MeSH

Chemical Formula

C₆H₁₃N₃O₃

Average Molecular Weight

175.1857

Monoisotopic Molecular Weight

175.095691297

IUPAC Name

(2S)-5-carbamimidamido-2-hydroxypentanoic acid

Traditional Name

argininic acid

CAS Registry Number

157-07-3

SMILES

NC(=N)NCCC[C@H](O)C(O)=O

InChI Identifier

InChI=1S/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1

InChI Key

BMFMQGXDDJALKQ-BYPYZUCNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Fatty acid
Secondary alcohol
Guanidine
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organooxygen compound
Organonitrogen compound
Alcohol
Imine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Digestive system disorder

Hepatobiliary disorder

Hepatic disorder

Liver damage (PMID: 31434538)
Cirrhosis (HMDB: HMDB0003148)

Nervous system disorder

Nerve damage (PMID: 31434538)
Coma (HMDB: HMDB0003148)

Central nervous system disorder

Psychiatric disorder

Psychosis (HMDB: HMDB0003148)

Renal system and urinary system

Renal disorder

Kidney disease (HMDB: HMDB0003148)
Uremia (HMDB: HMDB0003148)
Chronic kidney disease (HMDB: HMDB0003148)

Observation

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0003148)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 7752905)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Cellular substructure

Membrane (HMDB: HMDB0003148)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0003148)

Enteral

Ingestion (HMDB: HMDB0003148)

Source

Endogenous

Endogenous (HMDB: HMDB0003148)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Biological role

Waste product (PMID: 35448883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.35 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	12.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.27 m³·mol⁻¹	ChemAxon
Polarizability	17.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.711	31661259
DarkChem	[M-H]-	135.873	31661259
DeepCCS	[M+H]+	139.085	30932474
DeepCCS	[M-H]-	135.257	30932474
DeepCCS	[M-2H]-	172.842	30932474
DeepCCS	[M+Na]+	148.381	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.7	32859911
AllCCS	[M-H]-	136.0	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.66 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6368 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.31 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	360.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	426.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	35.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	296.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	228.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	847.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	593.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	664.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	903.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	527.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	379.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Argininic acid	NC(=N)NCCC[C@H](O)C(O)=O	2923.1	Standard polar	33892256
Argininic acid	NC(=N)NCCC[C@H](O)C(O)=O	1747.0	Standard non polar	33892256
Argininic acid	NC(=N)NCCC[C@H](O)C(O)=O	2109.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Argininic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H](CCCNC(=N)N)C(=O)O	1993.9	Semi standard non polar	33892256
Argininic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N	1942.7	Semi standard non polar	33892256
Argininic acid,1TMS,isomer #3	C[Si](C)(C)NC(=N)NCCC[C@H](O)C(=O)O	2113.6	Semi standard non polar	33892256
Argininic acid,1TMS,isomer #4	C[Si](C)(C)N=C(N)NCCC[C@H](O)C(=O)O	2003.1	Semi standard non polar	33892256
Argininic acid,1TMS,isomer #5	C[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N	2067.8	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N)O[Si](C)(C)C	1998.2	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #10	C[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C	2170.7	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #11	C[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C	2068.2	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #2	C[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C)C(=O)O	2132.9	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #3	C[Si](C)(C)O[C@@H](CCCN(C(=N)N)[Si](C)(C)C)C(=O)O	2059.7	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #4	C[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C)C(=O)O	1975.5	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #5	C[Si](C)(C)NC(=N)NCCC[C@H](O)C(=O)O[Si](C)(C)C	2115.6	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N)[Si](C)(C)C	2019.1	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #7	C[Si](C)(C)N=C(N)NCCC[C@H](O)C(=O)O[Si](C)(C)C	1912.7	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #8	C[Si](C)(C)N(C(=N)NCCC[C@H](O)C(=O)O)[Si](C)(C)C	2210.1	Semi standard non polar	33892256
Argininic acid,2TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N[Si](C)(C)C	2071.0	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #1	C[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2145.6	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #1	C[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1858.3	Standard non polar	33892256
Argininic acid,3TMS,isomer #1	C[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3198.8	Standard polar	33892256
Argininic acid,3TMS,isomer #10	C[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2103.8	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #10	C[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1908.1	Standard non polar	33892256
Argininic acid,3TMS,isomer #10	C[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3055.4	Standard polar	33892256
Argininic acid,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2002.4	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1758.7	Standard non polar	33892256
Argininic acid,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3212.5	Standard polar	33892256
Argininic acid,3TMS,isomer #12	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2129.5	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #12	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1893.3	Standard non polar	33892256
Argininic acid,3TMS,isomer #12	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3074.5	Standard polar	33892256
Argininic acid,3TMS,isomer #13	C[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2203.1	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #13	C[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2040.2	Standard non polar	33892256
Argininic acid,3TMS,isomer #13	C[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3100.3	Standard polar	33892256
Argininic acid,3TMS,isomer #14	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C	2135.5	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #14	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C	1849.4	Standard non polar	33892256
Argininic acid,3TMS,isomer #14	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C	3098.1	Standard polar	33892256
Argininic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N)[Si](C)(C)C)O[Si](C)(C)C	2012.4	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N)[Si](C)(C)C)O[Si](C)(C)C	1837.5	Standard non polar	33892256
Argininic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N)[Si](C)(C)C)O[Si](C)(C)C	3280.6	Standard polar	33892256
Argininic acid,3TMS,isomer #3	C[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1943.4	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #3	C[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1754.4	Standard non polar	33892256
Argininic acid,3TMS,isomer #3	C[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3310.9	Standard polar	33892256
Argininic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2193.0	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1960.3	Standard non polar	33892256
Argininic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3009.1	Standard polar	33892256
Argininic acid,3TMS,isomer #5	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2073.7	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #5	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	1747.3	Standard non polar	33892256
Argininic acid,3TMS,isomer #5	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3165.0	Standard polar	33892256
Argininic acid,3TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2133.5	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1930.1	Standard non polar	33892256
Argininic acid,3TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3085.4	Standard polar	33892256
Argininic acid,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2029.8	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1779.3	Standard non polar	33892256
Argininic acid,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3247.9	Standard polar	33892256
Argininic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C	2157.2	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C	1936.7	Standard non polar	33892256
Argininic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C	2973.6	Standard polar	33892256
Argininic acid,3TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2047.8	Semi standard non polar	33892256
Argininic acid,3TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	1696.6	Standard non polar	33892256
Argininic acid,3TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3131.7	Standard polar	33892256
Argininic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2145.9	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2019.4	Standard non polar	33892256
Argininic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2760.5	Standard polar	33892256
Argininic acid,4TMS,isomer #10	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2087.3	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #10	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1818.9	Standard non polar	33892256
Argininic acid,4TMS,isomer #10	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2736.9	Standard polar	33892256
Argininic acid,4TMS,isomer #11	C[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2191.6	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #11	C[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2046.3	Standard non polar	33892256
Argininic acid,4TMS,isomer #11	C[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2650.6	Standard polar	33892256
Argininic acid,4TMS,isomer #2	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2075.5	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #2	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	1768.0	Standard non polar	33892256
Argininic acid,4TMS,isomer #2	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2911.5	Standard polar	33892256
Argininic acid,4TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2111.7	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1959.8	Standard non polar	33892256
Argininic acid,4TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2810.8	Standard polar	33892256
Argininic acid,4TMS,isomer #4	C[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2012.6	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #4	C[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1795.8	Standard non polar	33892256
Argininic acid,4TMS,isomer #4	C[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3168.4	Standard polar	33892256
Argininic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H](CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2173.6	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H](CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2104.0	Standard non polar	33892256
Argininic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H](CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2769.8	Standard polar	33892256
Argininic acid,4TMS,isomer #6	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2134.5	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #6	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1892.1	Standard non polar	33892256
Argininic acid,4TMS,isomer #6	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2760.1	Standard polar	33892256
Argininic acid,4TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2110.8	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1854.3	Standard non polar	33892256
Argininic acid,4TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2766.1	Standard polar	33892256
Argininic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2128.0	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2084.6	Standard non polar	33892256
Argininic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2740.5	Standard polar	33892256
Argininic acid,4TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2095.5	Semi standard non polar	33892256
Argininic acid,4TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1851.0	Standard non polar	33892256
Argininic acid,4TMS,isomer #9	C[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2731.7	Standard polar	33892256
Argininic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2170.9	Semi standard non polar	33892256
Argininic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2125.8	Standard non polar	33892256
Argininic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2508.2	Standard polar	33892256
Argininic acid,5TMS,isomer #2	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2125.0	Semi standard non polar	33892256
Argininic acid,5TMS,isomer #2	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1890.6	Standard non polar	33892256
Argininic acid,5TMS,isomer #2	C[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2537.4	Standard polar	33892256
Argininic acid,5TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2110.3	Semi standard non polar	33892256
Argininic acid,5TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1888.6	Standard non polar	33892256
Argininic acid,5TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2531.5	Standard polar	33892256
Argininic acid,5TMS,isomer #4	C[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2187.6	Semi standard non polar	33892256
Argininic acid,5TMS,isomer #4	C[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2056.9	Standard non polar	33892256
Argininic acid,5TMS,isomer #4	C[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.6	Standard polar	33892256
Argininic acid,5TMS,isomer #5	C[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2167.7	Semi standard non polar	33892256
Argininic acid,5TMS,isomer #5	C[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2043.3	Standard non polar	33892256
Argininic acid,5TMS,isomer #5	C[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2349.5	Standard polar	33892256
Argininic acid,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2171.3	Semi standard non polar	33892256
Argininic acid,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2078.7	Standard non polar	33892256
Argininic acid,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2176.3	Standard polar	33892256
Argininic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CCCNC(=N)N)C(=O)O	2247.4	Semi standard non polar	33892256
Argininic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N	2192.5	Semi standard non polar	33892256
Argininic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)NCCC[C@H](O)C(=O)O	2381.0	Semi standard non polar	33892256
Argininic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCC[C@H](O)C(=O)O	2230.2	Semi standard non polar	33892256
Argininic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N	2284.1	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N)O[Si](C)(C)C(C)(C)C	2467.8	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C	2624.1	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C	2502.2	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2690.6	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O	2538.8	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2457.3	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2632.7	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N)[Si](C)(C)C(C)(C)C	2489.8	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2387.6	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=N)NCCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C	2630.4	Semi standard non polar	33892256
Argininic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N[Si](C)(C)C(C)(C)C	2557.5	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2849.2	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2410.1	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3144.1	Standard polar	33892256
Argininic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.4	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2479.8	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.8	Standard polar	33892256
Argininic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2659.4	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2306.1	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.8	Standard polar	33892256
Argininic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2748.4	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2373.3	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.1	Standard polar	33892256
Argininic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.7	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2589.5	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCC[C@H](O)C(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.3	Standard polar	33892256
Argininic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C	2733.4	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C	2303.4	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C	3040.5	Standard polar	33892256
Argininic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2677.0	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2440.5	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3358.6	Standard polar	33892256
Argininic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2590.5	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2294.3	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3393.7	Standard polar	33892256
Argininic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2828.9	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2504.4	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3053.1	Standard polar	33892256
Argininic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	2787.5	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	2221.2	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3090.6	Standard polar	33892256
Argininic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2832.0	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2480.3	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3101.0	Standard polar	33892256
Argininic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2704.7	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2290.6	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3360.6	Standard polar	33892256
Argininic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2774.2	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.6	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.7	Standard polar	33892256
Argininic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2727.0	Semi standard non polar	33892256
Argininic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2219.6	Standard non polar	33892256
Argininic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3069.7	Standard polar	33892256
Argininic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2977.3	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2705.1	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2954.1	Standard polar	33892256
Argininic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2890.2	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2482.4	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2925.5	Standard polar	33892256
Argininic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.9	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2677.0	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.0	Standard polar	33892256
Argininic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2917.8	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2431.7	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2985.6	Standard polar	33892256
Argininic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2972.3	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2666.5	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2989.0	Standard polar	33892256
Argininic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2869.5	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2483.7	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.5	Standard polar	33892256
Argininic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3025.8	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2779.8	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2966.3	Standard polar	33892256
Argininic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.0	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2508.9	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.1	Standard polar	33892256
Argininic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2948.6	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2461.7	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2934.3	Standard polar	33892256
Argininic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2974.6	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.6	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.8	Standard polar	33892256
Argininic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.4	Semi standard non polar	33892256
Argininic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2536.9	Standard non polar	33892256
Argininic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.4	Standard polar	33892256
Argininic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3198.9	Semi standard non polar	33892256
Argininic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2968.9	Standard non polar	33892256
Argininic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2862.3	Standard polar	33892256
Argininic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.5	Semi standard non polar	33892256
Argininic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.9	Standard non polar	33892256
Argininic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.9	Standard polar	33892256
Argininic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.3	Semi standard non polar	33892256
Argininic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2692.4	Standard non polar	33892256
Argininic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2872.3	Standard polar	33892256
Argininic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.8	Semi standard non polar	33892256
Argininic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.8	Standard non polar	33892256
Argininic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.5	Standard polar	33892256
Argininic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O)C(=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)C	3165.7	Semi standard non polar	33892256
Argininic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O)C(=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)C	2882.0	Standard non polar	33892256
Argininic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O)C(=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)C	2756.3	Standard polar	33892256
Argininic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=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)C	3371.6	Semi standard non polar	33892256
Argininic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=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)C	3051.6	Standard non polar	33892256
Argininic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=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)C	2755.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Argininic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9200000000-6f302c47d64e02269bc9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argininic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9141000000-1aead8bbea065a0186d5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argininic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 10V, Positive-QTOF	splash10-057i-1900000000-2d1d1cee3d0099850520	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 20V, Positive-QTOF	splash10-03dl-8900000000-cd768aaed4580f086b7b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 40V, Positive-QTOF	splash10-03dl-9000000000-469fb41d2217ab0e3966	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 10V, Negative-QTOF	splash10-0089-2900000000-27145a1db9569918a58e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 20V, Negative-QTOF	splash10-0540-9600000000-a8f091526c1341099a19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 40V, Negative-QTOF	splash10-052f-9000000000-f2333a264a75ca0fbc45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 10V, Positive-QTOF	splash10-00or-3900000000-b8247dfeffc01b9940fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 20V, Positive-QTOF	splash10-00di-9300000000-185d5bb26980fe95eef5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 40V, Positive-QTOF	splash10-022c-9000000000-2b53c47edc989c217d24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 10V, Negative-QTOF	splash10-001i-0900000000-e738b0eaa5e2d6c8f10c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 20V, Negative-QTOF	splash10-001i-3900000000-6a75d81dbc8726c0fd50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argininic acid 40V, Negative-QTOF	splash10-0006-9000000000-1c8520c5f7efb1187e43	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.2 (0.015-0.44) uM	Adult (>18 years old)	Both	Normal	7752905	details
Blood	Detected and Quantified	0.12 +/- 0.02 uM	Adult (>18 years old)	Both	Normal	22626821	details
Blood	Detected and Quantified	<0.440 uM	Adult (>18 years old)	Both	Normal	12675874	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected and Quantified	8.21 (3.83-13.95) umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	Analysis of 40 NI...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.25 (0.015-0.5) uM	Adult (>18 years old)	Both	Cirrhosis	7752905	details
Blood	Detected and Quantified	0.33 +/- 0.11 uM	Adult (>18 years old)	Both	uremia	22626821	details
Blood	Detected and Quantified	0.460 +/- 0.320 uM	Adult (>18 years old)	Both	Uremia	12675874	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Cirrhosis
Marescau B, De Deyn PP, Holvoet J, Possemiers I, Nagels G, Saxena V, Mahler C: Guanidino compounds in serum and urine of cirrhotic patients. Metabolism. 1995 May;44(5):584-8. [PubMed:7752905 ]
Uremia
Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ] 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 IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023114

KNApSAcK ID

Not Available

Chemspider ID

140984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160437

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mizutani N, Hayakawa C, Ohya Y, Watanabe K, Watanabe Y, Mori A: Guanidino compounds in hyperargininemia. Tohoku J Exp Med. 1987 Nov;153(3):197-205. [PubMed:3433275 ]
Balz D, de Souza Wyse AT, Morsch VM, da Silva AC, Vieira VL, Morsch AL, Schetinger MR: In vitro effects of L-arginine and guanidino compounds on NTPDase1 and 5'-nucleotidase activities from rat brain synaptosomes. Int J Dev Neurosci. 2003 Apr;21(2):75-82. [PubMed:12615083 ]
Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]

Showing metabocard for Argininic acid (HMDB0003148)

MOL for HMDB0003148 (Argininic acid)

3D MOL for HMDB0003148 (Argininic acid)

3D SDF for HMDB0003148 (Argininic acid)

3D-SDF for HMDB0003148 (Argininic acid)

PDB for HMDB0003148 (Argininic acid)

3D PDB for HMDB0003148 (Argininic acid)

SMILES for HMDB0003148 (Argininic acid)

INCHI for HMDB0003148 (Argininic acid)

Structure for HMDB0003148 (Argininic acid)

3D Structure for HMDB0003148 (Argininic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra