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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:26:00 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062567

Secondary Accession Numbers

HMDB62567

Metabolite Identification

Common Name

N-phosphocreatinate(2-)

Description

{[(carboxymethyl)(methyl)azaniumyl](iminiumyl)methyl}(phosphono)azanide belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). {[(carboxymethyl)(methyl)azaniumyl](iminiumyl)methyl}(phosphono)azanide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652305171803452D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0062567

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](CC(O)=O)=C(N)NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H5,5,6,8,9,10,11,12)/p+1

> <INCHI_KEY>
RMRKEMHUAGATCC-UHFFFAOYSA-O

> <FORMULA>
C4H11N3O5P

> <MOLECULAR_WEIGHT>
212.121

> <EXACT_MASS>
212.043083884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.184125725336678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino(phosphonoamino)methylidene](carboxymethyl)methylazanium

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-5.684895685471746

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.702217047179107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7560248110613528

> <JCHEM_PKA_STRONGEST_BASIC>
-4.389109757320925

> <JCHEM_POLAR_SURFACE_AREA>
135.89000000000001

> <JCHEM_REFRACTIVITY>
53.70199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino(phosphonoamino)methylidene](carboxymethyl)methylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM   10  P   UNK     0       0.000  -2.667   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Phosphocreatinic acid(2-)	Generator

Chemical Formula

C₄H₁₁N₃O₅P

Average Molecular Weight

212.121

Monoisotopic Molecular Weight

212.043083884

IUPAC Name

[amino(phosphonoamino)methylidene](carboxymethyl)methylazanium

Traditional Name

[amino(phosphonoamino)methylidene](carboxymethyl)methylazanium

CAS Registry Number

Not Available

SMILES

C[N+](CC(O)=O)=C(N)NP(O)(O)=O

InChI Identifier

InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H5,5,6,8,9,10,11,12)/p+1

InChI Key

RMRKEMHUAGATCC-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

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

Alternative Parents

Substituents

Alpha-amino acid
Organic phosphoric acid derivative
Guanidine
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	23.4 g/l	ALOGPS
LogP	-1.11	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.73	ALOGPS
logP	-5.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.7 m³·mol⁻¹	ChemAxon
Polarizability	17.18 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]+	131.821	30932474
DeepCCS	[M-H]-	129.089	30932474
DeepCCS	[M-2H]-	165.032	30932474
DeepCCS	[M+Na]+	140.44	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.7	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	136.4	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	139.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-phosphocreatinate(2-)	C[N+](CC(O)=O)=C(N)NP(O)(O)=O	3345.5	Standard polar	33892256
N-phosphocreatinate(2-)	C[N+](CC(O)=O)=C(N)NP(O)(O)=O	1639.9	Standard non polar	33892256
N-phosphocreatinate(2-)	C[N+](CC(O)=O)=C(N)NP(O)(O)=O	2313.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-phosphocreatinate(2-),1TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O)O	2071.5	Semi standard non polar	33892256
N-phosphocreatinate(2-),1TMS,isomer #2	C[N+](CC(=O)O)=C(N)NP(=O)(O)O[Si](C)(C)C	2071.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),1TMS,isomer #3	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O)O	2204.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),1TMS,isomer #4	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O)O	2133.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O)O[Si](C)(C)C	2103.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O)O[Si](C)(C)C	1969.1	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O)O[Si](C)(C)C	3534.6	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O)O	2203.5	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O)O	2078.6	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O)O	3729.1	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O)O	2121.6	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O)O	2040.0	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O)O	3628.2	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #4	C[N+](CC(=O)O)=C(N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2101.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #4	C[N+](CC(=O)O)=C(N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1943.2	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #4	C[N+](CC(=O)O)=C(N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3395.5	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #5	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2181.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #5	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2037.6	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #5	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	3340.0	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #6	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2118.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #6	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2033.7	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #6	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3464.7	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #7	C[N+](CC(=O)O)=C(NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2262.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #7	C[N+](CC(=O)O)=C(NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2123.8	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #7	C[N+](CC(=O)O)=C(NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3608.9	Standard polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #8	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2185.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #8	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2089.7	Standard non polar	33892256
N-phosphocreatinate(2-),2TMS,isomer #8	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3369.3	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2138.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1959.8	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3366.3	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #10	C[N+](CC(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2228.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #10	C[N+](CC(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2208.7	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #10	C[N+](CC(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2967.8	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2212.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2056.0	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	3206.8	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2099.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2067.4	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3405.6	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2222.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2165.8	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3242.9	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2201.1	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2122.8	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3179.7	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #6	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2221.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #6	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2044.0	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #6	C[N+](CC(=O)O)=C(N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2952.8	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #7	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2132.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #7	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2093.5	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #7	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3282.5	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #8	C[N+](CC(=O)O)=C(NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2257.1	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #8	C[N+](CC(=O)O)=C(NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2133.1	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #8	C[N+](CC(=O)O)=C(NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2969.0	Standard polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #9	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2204.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #9	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2131.8	Standard non polar	33892256
N-phosphocreatinate(2-),3TMS,isomer #9	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2968.2	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2255.7	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2070.9	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2882.1	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2140.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2111.8	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3300.3	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2228.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2154.3	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2833.4	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2220.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2146.9	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2880.6	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2187.3	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2250.9	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2786.6	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #6	C[N+](CC(=O)O)=C(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2265.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #6	C[N+](CC(=O)O)=C(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2171.5	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #6	C[N+](CC(=O)O)=C(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2659.7	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #7	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2249.1	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #7	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2205.0	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #7	C[N+](CC(=O)O)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2713.8	Standard polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #8	C[N+](CC(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2252.7	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #8	C[N+](CC(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2269.3	Standard non polar	33892256
N-phosphocreatinate(2-),4TMS,isomer #8	C[N+](CC(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2668.0	Standard polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2256.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2171.2	Standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=C(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2564.7	Standard polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2287.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2194.9	Standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C)=C(N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2638.3	Standard polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2231.5	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2286.1	Standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2535.9	Standard polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #4	C[N+](CC(=O)O)=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	2275.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #4	C[N+](CC(=O)O)=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	2348.7	Standard non polar	33892256
N-phosphocreatinate(2-),5TMS,isomer #4	C[N+](CC(=O)O)=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	2445.9	Standard polar	33892256
N-phosphocreatinate(2-),6TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=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	2288.7	Semi standard non polar	33892256
N-phosphocreatinate(2-),6TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=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	2330.1	Standard non polar	33892256
N-phosphocreatinate(2-),6TMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C)=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	2370.0	Standard polar	33892256
N-phosphocreatinate(2-),1TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O)O	2328.1	Semi standard non polar	33892256
N-phosphocreatinate(2-),1TBDMS,isomer #2	C[N+](CC(=O)O)=C(N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2331.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),1TBDMS,isomer #3	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2460.3	Semi standard non polar	33892256
N-phosphocreatinate(2-),1TBDMS,isomer #4	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2392.6	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2552.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2371.3	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3825.0	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2679.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2433.8	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	3785.0	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2578.1	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2426.1	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3876.3	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #4	C[N+](CC(=O)O)=C(N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2546.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #4	C[N+](CC(=O)O)=C(N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2361.2	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #4	C[N+](CC(=O)O)=C(N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3689.8	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #5	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2663.6	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #5	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2403.9	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #5	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3518.7	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #6	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2565.7	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #6	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2404.3	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #6	C[N+](CC(=O)O)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3728.7	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #7	C[N+](CC(=O)O)=C(NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #7	C[N+](CC(=O)O)=C(NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2504.6	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #7	C[N+](CC(=O)O)=C(NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.0	Standard polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #8	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2629.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #8	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2434.7	Standard non polar	33892256
N-phosphocreatinate(2-),2TBDMS,isomer #8	C[N+](CC(=O)O)=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3482.9	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2730.3	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2514.7	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3746.4	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #10	C[N+](CC(=O)O)=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	2816.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #10	C[N+](CC(=O)O)=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	2741.9	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #10	C[N+](CC(=O)O)=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	3144.6	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2874.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2560.3	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3467.6	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2731.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2579.3	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3785.5	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2854.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2711.3	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(NP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.1	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2820.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2621.1	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3412.0	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #6	C[N+](CC(=O)O)=C(N[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	2878.6	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #6	C[N+](CC(=O)O)=C(N[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	2560.2	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #6	C[N+](CC(=O)O)=C(N[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	3268.8	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #7	C[N+](CC(=O)O)=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	2771.1	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #7	C[N+](CC(=O)O)=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	2593.4	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #7	C[N+](CC(=O)O)=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	3665.4	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #8	C[N+](CC(=O)O)=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	2877.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #8	C[N+](CC(=O)O)=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	2665.9	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #8	C[N+](CC(=O)O)=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	3170.4	Standard polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #9	C[N+](CC(=O)O)=C(N[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	2837.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #9	C[N+](CC(=O)O)=C(N[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	2620.1	Standard non polar	33892256
N-phosphocreatinate(2-),3TBDMS,isomer #9	C[N+](CC(=O)O)=C(N[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	3259.5	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	3038.7	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	2699.4	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	3247.3	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2908.0	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2725.5	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3773.4	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3027.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2814.2	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3066.2	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	2993.2	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	2756.7	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #4	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	3219.6	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3025.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2913.6	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #5	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3025.2	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #6	C[N+](CC(=O)O)=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	3072.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #6	C[N+](CC(=O)O)=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	2808.5	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #6	C[N+](CC(=O)O)=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	2975.6	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #7	C[N+](CC(=O)O)=C(N[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	3050.8	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #7	C[N+](CC(=O)O)=C(N[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	2771.6	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #7	C[N+](CC(=O)O)=C(N[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	3090.2	Standard polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #8	C[N+](CC(=O)O)=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	3046.3	Semi standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #8	C[N+](CC(=O)O)=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	2913.8	Standard non polar	33892256
N-phosphocreatinate(2-),4TBDMS,isomer #8	C[N+](CC(=O)O)=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	2962.4	Standard polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3170.4	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2971.1	Standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2961.3	Standard polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	3177.3	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	2918.9	Standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #2	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=C(N[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	3094.2	Standard polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3178.9	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3042.8	Standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #3	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2915.3	Standard polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #4	C[N+](CC(=O)O)=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	3230.6	Semi standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #4	C[N+](CC(=O)O)=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	3063.5	Standard non polar	33892256
N-phosphocreatinate(2-),5TBDMS,isomer #4	C[N+](CC(=O)O)=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	2862.3	Standard polar	33892256
N-phosphocreatinate(2-),6TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3307.3	Semi standard non polar	33892256
N-phosphocreatinate(2-),6TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	3217.7	Standard non polar	33892256
N-phosphocreatinate(2-),6TBDMS,isomer #1	C[N+](CC(=O)O[Si](C)(C)C(C)(C)C)=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	2894.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-phosphocreatinate(2-) 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 - N-phosphocreatinate(2-) 10V, Positive-QTOF	splash10-03di-3890000000-f3cfb429667c71a98fe8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-phosphocreatinate(2-) 20V, Positive-QTOF	splash10-06sl-9510000000-bac8ef23dffc89cf6a73	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-phosphocreatinate(2-) 40V, Positive-QTOF	splash10-0002-9200000000-2088858e3b1fd987f19c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-phosphocreatinate(2-) 10V, Positive-QTOF	splash10-03di-0390000000-940793b746d0c85f738e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-phosphocreatinate(2-) 20V, Positive-QTOF	splash10-0hgx-9820000000-7e2f2088978f704fcf01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-phosphocreatinate(2-) 40V, Positive-QTOF	splash10-05fr-9300000000-6a8b5cf54e8e3827ea4d	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

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7048564

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

Not Available

Showing metabocard for N-phosphocreatinate(2-) (HMDB0062567)

MOL for HMDB0062567 (N-phosphocreatinate(2-))

3D MOL for HMDB0062567 (N-phosphocreatinate(2-))

3D SDF for HMDB0062567 (N-phosphocreatinate(2-))

3D-SDF for HMDB0062567 (N-phosphocreatinate(2-))

PDB for HMDB0062567 (N-phosphocreatinate(2-))

3D PDB for HMDB0062567 (N-phosphocreatinate(2-))

SMILES for HMDB0062567 (N-phosphocreatinate(2-))

INCHI for HMDB0062567 (N-phosphocreatinate(2-))

Structure for HMDB0062567 (N-phosphocreatinate(2-))

3D Structure for HMDB0062567 (N-phosphocreatinate(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra