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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 03:42:06 UTC

Update Date

2023-02-21 17:16:48 UTC

HMDB ID

HMDB0003705

Secondary Accession Numbers

HMDB03705

Metabolite Identification

Common Name

Phosphoguanidinoacetate

Description

Phosphoguanidinoacetate, also known as guanidinoacetate phosphate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Phosphoguanidinoacetate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make phosphoguanidinoacetate a potential biomarker for the consumption of these foods. Phosphoguanidinoacetate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Phosphoguanidinoacetate.

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  P   UNK     0      26.533 -28.414   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      25.763 -27.080   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      25.199 -29.184   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.868 -33.034   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.303 -29.748   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.200 -33.034   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      27.866 -27.644   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      30.534 -27.644   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      29.200 -29.954   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.534 -30.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.200 -28.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.534 -32.264   0.000  0.00  0.00           C+0
CONECT    1    2    3    5    7                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   12                                                            
CONECT    5    1                                                            
CONECT    6   12                                                            
CONECT    7    1   11                                                       
CONECT    8   11                                                            
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    7    8    9                                                  
CONECT   12    4    6   10                                                  
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
(N'-phosphonocarbamimidamido)acetic acid	ChEBI
(N'-phosphonoguanidino)acetic acid	ChEBI
Guanidinoacetate phosphate	ChEBI
Phosphoguanidoacetate	ChEBI
(N'-phosphonocarbamimidamido)acetate	Generator
(N'-phosphonoguanidino)acetate	Generator
Guanidinoacetic acid phosphoric acid	Generator
Phosphoguanidoacetic acid	Generator
Phosphoguanidinoacetic acid	Generator
Phosphoglycocyamine	MeSH, HMDB
Phosphoguanidinoacetate	ChEBI

Chemical Formula

C₃H₈N₃O₅P

Average Molecular Weight

197.0865

Monoisotopic Molecular Weight

197.020156893

IUPAC Name

2-[(E)-[amino(phosphonoamino)methylidene]amino]acetic acid

Traditional Name

[(E)-[amino(phosphonoamino)methylidene]amino]acetic acid

CAS Registry Number

5115-19-5

SMILES

N\C(NP(O)(O)=O)=N/CC(O)=O

InChI Identifier

InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)

InChI Key

UUZLOPBEONRDRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Organic phosphoric acid derivative
Guanidine
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

guanidinoacetates (CHEBI:16034 )
phosphoramide (CHEBI:16034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0003705)

Source

Endogenous

Endogenous (HMDB: HMDB0003705)

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

Not Available

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	7.18 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	37.59 m³·mol⁻¹	ChemAxon
Polarizability	15.06 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
DeepCCS	[M+H]+	132.574	30932474
DeepCCS	[M-H]-	128.746	30932474
DeepCCS	[M-2H]-	166.16	30932474
DeepCCS	[M+Na]+	141.698	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	135.8	32859911
AllCCS	[M+HCOO]-	137.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphoguanidinoacetate	N\C(NP(O)(O)=O)=N/CC(O)=O	2902.0	Standard polar	33892256
Phosphoguanidinoacetate	N\C(NP(O)(O)=O)=N/CC(O)=O	1512.2	Standard non polar	33892256
Phosphoguanidinoacetate	N\C(NP(O)(O)=O)=N/CC(O)=O	2380.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphoguanidinoacetate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O	2040.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)N/C(N)=N/CC(=O)O	2038.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,1TMS,isomer #3	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O	2203.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,1TMS,isomer #4	C[Si](C)(C)N(/C(N)=N/CC(=O)O)P(=O)(O)O	2062.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O[Si](C)(C)C	2051.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O[Si](C)(C)C	1815.9	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O[Si](C)(C)C	3678.9	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O)O	2172.8	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O)O	1816.5	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O)O	4074.8	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O)O	2038.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O)O	1858.2	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O)O	3746.4	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(N/C(N)=N/CC(=O)O)O[Si](C)(C)C	2032.2	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(N/C(N)=N/CC(=O)O)O[Si](C)(C)C	1830.2	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(N/C(N)=N/CC(=O)O)O[Si](C)(C)C	3557.6	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #5	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O[Si](C)(C)C	2138.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #5	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O[Si](C)(C)C	1828.8	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #5	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O[Si](C)(C)C	3639.5	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)N(/C(N)=N/CC(=O)O)[Si](C)(C)C	2023.8	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)N(/C(N)=N/CC(=O)O)[Si](C)(C)C	1866.9	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)N(/C(N)=N/CC(=O)O)[Si](C)(C)C	3606.6	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #7	C[Si](C)(C)N(/C(=N\CC(=O)O)NP(=O)(O)O)[Si](C)(C)C	2199.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #7	C[Si](C)(C)N(/C(=N\CC(=O)O)NP(=O)(O)O)[Si](C)(C)C	1991.7	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #7	C[Si](C)(C)N(/C(=N\CC(=O)O)NP(=O)(O)O)[Si](C)(C)C	3951.1	Standard polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #8	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O	2142.4	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #8	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O	1915.4	Standard non polar	33892256
Phosphoguanidinoacetate,2TMS,isomer #8	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O	3641.9	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2040.9	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1798.2	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3514.8	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #10	C[Si](C)(C)N(/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O)[Si](C)(C)C	2169.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #10	C[Si](C)(C)N(/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O)[Si](C)(C)C	2098.9	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #10	C[Si](C)(C)N(/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O)[Si](C)(C)C	3187.7	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2151.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	1798.8	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	3493.7	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2008.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1871.8	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3522.2	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2132.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	1964.4	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3564.0	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #5	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2120.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #5	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	1860.7	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #5	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3417.8	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #6	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2133.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #6	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1834.6	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #6	C[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3236.9	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(/C(N)=N/CC(=O)O)[Si](C)(C)C	2021.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(/C(N)=N/CC(=O)O)[Si](C)(C)C	1930.0	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(/C(N)=N/CC(=O)O)[Si](C)(C)C	3417.9	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)N/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2148.4	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)N/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1967.6	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)N/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3241.6	Standard polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #9	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2112.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #9	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1907.0	Standard non polar	33892256
Phosphoguanidinoacetate,3TMS,isomer #9	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3205.1	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #1	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2186.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #1	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1828.7	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #1	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3169.7	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2043.4	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1921.5	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3435.4	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2158.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1947.0	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3065.7	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #4	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2135.7	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #4	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1886.7	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #4	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3091.7	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2116.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2087.7	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2947.2	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #6	C[Si](C)(C)OP(=O)(N/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2158.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #6	C[Si](C)(C)OP(=O)(N/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1969.0	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #6	C[Si](C)(C)OP(=O)(N/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2854.6	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #7	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2147.2	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #7	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1951.9	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #7	C[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2913.0	Standard polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)N(/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2134.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)N(/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2101.1	Standard non polar	33892256
Phosphoguanidinoacetate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)N(/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2821.1	Standard polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2207.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1961.6	Standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2701.6	Standard polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2198.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1946.4	Standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #2	C[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2815.3	Standard polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2156.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2090.2	Standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2626.8	Standard polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2166.8	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2133.0	Standard non polar	33892256
Phosphoguanidinoacetate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(/C(=N/CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2544.9	Standard polar	33892256
Phosphoguanidinoacetate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2226.7	Semi standard non polar	33892256
Phosphoguanidinoacetate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2126.8	Standard non polar	33892256
Phosphoguanidinoacetate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2433.4	Standard polar	33892256
Phosphoguanidinoacetate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O	2291.2	Semi standard non polar	33892256
Phosphoguanidinoacetate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)N/C(N)=N/CC(=O)O	2286.9	Semi standard non polar	33892256
Phosphoguanidinoacetate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O	2442.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(/C(N)=N/CC(=O)O)P(=O)(O)O	2291.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2467.9	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2193.6	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3978.5	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2641.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2133.1	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O)O	4144.1	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2469.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2183.4	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3998.9	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(N/C(N)=N/CC(=O)O)O[Si](C)(C)C(C)(C)C	2459.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(N/C(N)=N/CC(=O)O)O[Si](C)(C)C(C)(C)C	2166.2	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(N/C(N)=N/CC(=O)O)O[Si](C)(C)C(C)(C)C	3850.7	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2604.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2137.9	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3809.6	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)N(/C(N)=N/CC(=O)O)[Si](C)(C)C(C)(C)C	2448.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)N(/C(N)=N/CC(=O)O)[Si](C)(C)C(C)(C)C	2172.9	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)N(/C(N)=N/CC(=O)O)[Si](C)(C)C(C)(C)C	3857.1	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(/C(=N\CC(=O)O)NP(=O)(O)O)[Si](C)(C)C(C)(C)C	2583.7	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(/C(=N\CC(=O)O)NP(=O)(O)O)[Si](C)(C)C(C)(C)C	2330.3	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(/C(=N\CC(=O)O)NP(=O)(O)O)[Si](C)(C)C(C)(C)C	3842.9	Standard polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2549.2	Semi standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2185.8	Standard non polar	33892256
Phosphoguanidinoacetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3743.1	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2628.7	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2330.2	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3917.3	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O)[Si](C)(C)C(C)(C)C	2732.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O)[Si](C)(C)C(C)(C)C	2529.5	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O)[Si](C)(C)C(C)(C)C	3331.4	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2780.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2278.9	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3781.5	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2621.4	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2331.5	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3924.1	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2761.8	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2495.1	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3597.1	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2728.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2329.0	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3659.4	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2767.2	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2272.2	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3544.3	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(/C(N)=N/CC(=O)O)[Si](C)(C)C(C)(C)C	2643.3	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(/C(N)=N/CC(=O)O)[Si](C)(C)C(C)(C)C	2327.5	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(/C(N)=N/CC(=O)O)[Si](C)(C)C(C)(C)C	3797.9	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)N/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2756.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)N/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2441.3	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)N/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.0	Standard polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2321.3	Standard non polar	33892256
Phosphoguanidinoacetate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3487.3	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2945.7	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2452.0	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3520.8	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2795.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2486.5	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3918.4	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2610.8	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.8	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2909.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2490.6	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3426.2	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2927.0	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2724.2	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3144.9	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(N/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2936.9	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(N/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2560.0	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(N/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3107.9	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2927.9	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2482.1	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3271.9	Standard polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)N(/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.6	Semi standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)N(/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.1	Standard non polar	33892256
Phosphoguanidinoacetate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)N(/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.8	Standard polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.7	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2760.0	Standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(/NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.0	Standard polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3100.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2683.1	Standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N/C(=N\CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3213.4	Standard polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3078.9	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2841.2	Standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2982.0	Standard polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.1	Semi standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.7	Standard non polar	33892256
Phosphoguanidinoacetate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(/C(=N/CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2946.1	Standard polar	33892256
Phosphoguanidinoacetate,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3219.5	Semi standard non polar	33892256
Phosphoguanidinoacetate,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3002.6	Standard non polar	33892256
Phosphoguanidinoacetate,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/N=C(\N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2922.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoguanidinoacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fml-8900000000-a9c99f14c0a4273a5db3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoguanidinoacetate GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-9830000000-0250eab77b5966323812	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoguanidinoacetate 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 - Phosphoguanidinoacetate 10V, Positive-QTOF	splash10-0002-4900000000-fd04e0fc4d282ced04b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 20V, Positive-QTOF	splash10-100s-9800000000-21f7fb8bdb677787b7d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 40V, Positive-QTOF	splash10-00fs-9000000000-a732b1066eac4b90e213	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 10V, Negative-QTOF	splash10-006t-4900000000-d8e36cf13bc5bee1d1c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 20V, Negative-QTOF	splash10-00ba-9200000000-47392665e2f134290e56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 40V, Negative-QTOF	splash10-004j-9100000000-6f46ddad5eabf221e3b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 10V, Positive-QTOF	splash10-0002-0900000000-7baf2799160abbfe7233	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 20V, Positive-QTOF	splash10-0udi-6900000000-d8595db7c16de701d442	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 40V, Positive-QTOF	splash10-00di-9200000000-cc519acf30274f6dfc5b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 10V, Negative-QTOF	splash10-0002-3900000000-c12a011b6dc1c32ea0c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 20V, Negative-QTOF	splash10-0092-9300000000-77cf62521c258650be85	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoguanidinoacetate 40V, Negative-QTOF	splash10-004i-9000000000-9360aaf3012af5fba865	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023217

KNApSAcK ID

Not Available

Chemspider ID

164212

KEGG Compound ID

C03166

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188984

PDB ID

Not Available

ChEBI ID

16034

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

Shirokane Y, Nakajima M, Mizusawa K: A new enzymatic assay of urinary guanidinoacetic acid. Clin Chim Acta. 1991 Oct 31;202(3):227-36. [PubMed:1667626 ]
Schulze A, Hess T, Wevers R, Mayatepek E, Bachert P, Marescau B, Knopp MV, De Deyn PP, Bremer HJ, Rating D: Creatine deficiency syndrome caused by guanidinoacetate methyltransferase deficiency: diagnostic tools for a new inborn error of metabolism. J Pediatr. 1997 Oct;131(4):626-31. [PubMed:9386672 ]

Showing metabocard for Phosphoguanidinoacetate (HMDB0003705)

MOL for HMDB0003705 (Phosphoguanidinoacetate)

3D MOL for HMDB0003705 (Phosphoguanidinoacetate)

3D SDF for HMDB0003705 (Phosphoguanidinoacetate)

3D-SDF for HMDB0003705 (Phosphoguanidinoacetate)

PDB for HMDB0003705 (Phosphoguanidinoacetate)

3D PDB for HMDB0003705 (Phosphoguanidinoacetate)

SMILES for HMDB0003705 (Phosphoguanidinoacetate)

INCHI for HMDB0003705 (Phosphoguanidinoacetate)

Structure for HMDB0003705 (Phosphoguanidinoacetate)

3D Structure for HMDB0003705 (Phosphoguanidinoacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra