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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:15 UTC

HMDB ID

HMDB0001511

Secondary Accession Numbers

HMDB01511

Metabolite Identification

Common Name

Phosphocreatine

Description

Phosphocreatine, also known as creatine phosphate (CP) or PCr (Pcr), is a phosphorylated creatine molecule that serves as a rapidly mobilizable reserve of high-energy phosphates in skeletal muscle, myocardium and the brain to recycle adenosine triphosphate, the energy currency of the cell. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds (PMID:10079702 ).

Structure

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

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0    8693.1548694.261   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8694.4918693.492   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0    8691.8218693.492   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0    8693.1548695.801   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8695.8278694.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8694.4918691.952   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0    8690.4878694.261   0.000  0.00  0.00           P+0
HETATM    8  C   UNK     0    8697.1598693.492   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8691.2598695.597   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8689.1498693.488   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8689.7198695.597   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8698.4918694.261   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8697.1598691.952   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2    8                                                       
CONECT    6    2                                                            
CONECT    7    3    9   10   11                                             
CONECT    8    5   12   13                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
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
Creatine phosphate	ChEBI
Creatine phosphic acid	ChEBI
N-(N-Phosphonoamido)sarcosine	ChEBI
N-(Phosphonoamidino)sarcosine	ChEBI
N-Phosphorylcreatine	ChEBI
N(Omega)-phosphonocreatine	ChEBI
Phosphorylcreatine	ChEBI
{[imino(phosphonoamino)methyl](methyl)amino}acetic acid	ChEBI
N-Phosphocreatine	Kegg
Creatine phosphoric acid	Generator
{[imino(phosphonoamino)methyl](methyl)amino}acetate	Generator
Creatine-p	HMDB
Creatine-phosphate	HMDB
Creatinephosphoric acid	HMDB
N-(Phosphonoamidino)-sarcosine	HMDB
N-Phosphorocreatine	HMDB
N-[Imino(phosphonoamino)methyl]-N-methyl-glycine	HMDB
Neo-ton	HMDB
p-Creatine	HMDB

Chemical Formula

C₄H₁₀N₃O₅P

Average Molecular Weight

211.1131

Monoisotopic Molecular Weight

211.035806957

IUPAC Name

2-(N-methyl-N'-phosphonocarbamimidamido)acetic acid

Traditional Name

creatine-phosphate

CAS Registry Number

67-07-2

SMILES

CN(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,(H,8,9)(H4,5,6,10,11,12)

InChI Key

DRBBFCLWYRJSJZ-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
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphagen (CHEBI:17287 )
phosphoamino acid (CHEBI:17287 )

Ontology

Not Available

Adipose Tissue (HMDB: HMDB0001511)

Basal Ganglia (HMDB: HMDB0001511)

Muscle tissue

Skeletal Muscle (HMDB: HMDB0001511)

Epithelium

Epidermis (HMDB: HMDB0001511)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0001511)

Biofluid or Excreta

Excreta

Urine (PMID: 21389975)
Breast Milk (PMID: 24027187)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0001511)

Tissue substructure

Source

Endogenous

Endogenous (HMDB: HMDB0001511)

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Poultry

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

Lagomorph

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Arginine and Proline Metabolism (PathBank: SMP0087178)

Arginine and Proline Metabolism (HMDB: HMDB0001511)

Disease pathway

Arginine: Glycine Amidinotransferase Deficiency (AGAT Deficiency) (PathBank: SMP0120454)
Guanidinoacetate Methyltransferase Deficiency (GAMT Deficiency) (PathBank: SMP0120490)
Hyperprolinemia Type I (PathBank: SMP0120499)
Hyperprolinemia Type II (PathBank: SMP0120501)
Ornithine Aminotransferase Deficiency (OAT Deficiency) (PathBank: SMP0120538)
Prolinemia Type II (PathBank: SMP0120539)
Prolidase Deficiency (PD) (PathBank: SMP0120541)
Creatine Deficiency, Guanidinoacetate Methyltransferase Deficiency (PathBank: SMP0120569)
Hyperornithinemia with Gyrate Atrophy (HOGA) (PathBank: SMP0120570)
Hyperornithinemia-Hyperammonemia-Homocitrullinuria [HHH-syndrome] (PathBank: SMP0120571)
L-Arginine:Glycine Amidinotransferase Deficiency (PathBank: SMP0120572)
Hyperornithinemia-Hyperammonemia-Homocitrullinuria [HHH-syndrome] (PathBank: SMP0000506)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001511)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Astarita_neg	140.7	30932474
[M+H]+	Baker	153.767	30932474
[M+H]+	MetCCS_train_pos	144.44	30932474
[M+H]+	Not Available	144.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000498

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.52 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	13.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	133.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.18 m³·mol⁻¹	ChemAxon
Polarizability	16.82 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]+	146.157	31661259
DarkChem	[M+H]+	146.157	31661259
DarkChem	[M-H]-	141.273	31661259
DarkChem	[M-H]-	141.273	31661259
AllCCS	[M+H]+	145.58	32859911
AllCCS	[M-H]-	138.356	32859911
DeepCCS	[M+H]+	134.733	30932474
DeepCCS	[M-H]-	130.905	30932474
DeepCCS	[M-2H]-	168.492	30932474
DeepCCS	[M+Na]+	144.031	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	148.9	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	138.4	32859911
AllCCS	[M+Na-2H]-	139.8	32859911
AllCCS	[M+HCOO]-	141.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphocreatine	CN(CC(O)=O)C(=N)NP(O)(O)=O	3325.2	Standard polar	33892256
Phosphocreatine	CN(CC(O)=O)C(=N)NP(O)(O)=O	1693.6	Standard non polar	33892256
Phosphocreatine	CN(CC(O)=O)C(=N)NP(O)(O)=O	2222.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphocreatine,1TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O)O	2060.2	Semi standard non polar	33892256
Phosphocreatine,1TMS,isomer #2	CN(CC(=O)O)C(=N)NP(=O)(O)O[Si](C)(C)C	2070.4	Semi standard non polar	33892256
Phosphocreatine,1TMS,isomer #3	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O)O	2080.4	Semi standard non polar	33892256
Phosphocreatine,1TMS,isomer #4	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O)O	2079.8	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O)O[Si](C)(C)C	2050.9	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O)O[Si](C)(C)C	1891.7	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O)O[Si](C)(C)C	3499.6	Standard polar	33892256
Phosphocreatine,2TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)NP(=O)(O)O	2039.1	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)NP(=O)(O)O	1896.0	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)NP(=O)(O)O	3683.1	Standard polar	33892256
Phosphocreatine,2TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([Si](C)(C)C)P(=O)(O)O	2041.2	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([Si](C)(C)C)P(=O)(O)O	1929.3	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([Si](C)(C)C)P(=O)(O)O	3501.0	Standard polar	33892256
Phosphocreatine,2TMS,isomer #4	CN(CC(=O)O)C(=N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2048.1	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #4	CN(CC(=O)O)C(=N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1879.3	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #4	CN(CC(=O)O)C(=N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3229.3	Standard polar	33892256
Phosphocreatine,2TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2040.6	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	1910.4	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	3284.0	Standard polar	33892256
Phosphocreatine,2TMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2053.3	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1917.0	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3243.8	Standard polar	33892256
Phosphocreatine,2TMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2062.6	Semi standard non polar	33892256
Phosphocreatine,2TMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	1997.2	Standard non polar	33892256
Phosphocreatine,2TMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3256.5	Standard polar	33892256
Phosphocreatine,3TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2054.4	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1912.8	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3072.4	Standard polar	33892256
Phosphocreatine,3TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2017.6	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	1863.9	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	3124.5	Standard polar	33892256
Phosphocreatine,3TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2029.9	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1990.8	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3074.2	Standard polar	33892256
Phosphocreatine,3TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2036.5	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	1953.3	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3031.9	Standard polar	33892256
Phosphocreatine,3TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2051.2	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1910.4	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2869.8	Standard polar	33892256
Phosphocreatine,3TMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2062.3	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2012.2	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2867.9	Standard polar	33892256
Phosphocreatine,3TMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2038.8	Semi standard non polar	33892256
Phosphocreatine,3TMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1995.8	Standard non polar	33892256
Phosphocreatine,3TMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2830.2	Standard polar	33892256
Phosphocreatine,4TMS,isomer #1	CN(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	2052.4	Semi standard non polar	33892256
Phosphocreatine,4TMS,isomer #1	CN(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	1885.9	Standard non polar	33892256
Phosphocreatine,4TMS,isomer #1	CN(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	2754.4	Standard polar	33892256
Phosphocreatine,4TMS,isomer #2	CN(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	2091.3	Semi standard non polar	33892256
Phosphocreatine,4TMS,isomer #2	CN(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	2064.8	Standard non polar	33892256
Phosphocreatine,4TMS,isomer #2	CN(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	2783.6	Standard polar	33892256
Phosphocreatine,4TMS,isomer #3	CN(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	2044.6	Semi standard non polar	33892256
Phosphocreatine,4TMS,isomer #3	CN(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	1958.6	Standard non polar	33892256
Phosphocreatine,4TMS,isomer #3	CN(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	2685.0	Standard polar	33892256
Phosphocreatine,4TMS,isomer #4	CN(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	2068.7	Semi standard non polar	33892256
Phosphocreatine,4TMS,isomer #4	CN(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	2026.3	Standard non polar	33892256
Phosphocreatine,4TMS,isomer #4	CN(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	2535.7	Standard polar	33892256
Phosphocreatine,5TMS,isomer #1	CN(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	2105.1	Semi standard non polar	33892256
Phosphocreatine,5TMS,isomer #1	CN(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	2007.4	Standard non polar	33892256
Phosphocreatine,5TMS,isomer #1	CN(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	2439.7	Standard polar	33892256
Phosphocreatine,1TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)NP(=O)(O)O	2327.3	Semi standard non polar	33892256
Phosphocreatine,1TBDMS,isomer #2	CN(CC(=O)O)C(=N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2320.9	Semi standard non polar	33892256
Phosphocreatine,1TBDMS,isomer #3	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2317.8	Semi standard non polar	33892256
Phosphocreatine,1TBDMS,isomer #4	CN(CC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2340.3	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2504.5	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2286.0	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3728.3	Standard polar	33892256
Phosphocreatine,2TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2475.6	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2245.9	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O	3700.2	Standard polar	33892256
Phosphocreatine,2TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2495.7	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2306.0	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3675.1	Standard polar	33892256
Phosphocreatine,2TBDMS,isomer #4	CN(CC(=O)O)C(=N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2513.8	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #4	CN(CC(=O)O)C(=N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2282.1	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #4	CN(CC(=O)O)C(=N)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3466.5	Standard polar	33892256
Phosphocreatine,2TBDMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2467.6	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2239.2	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3415.1	Standard polar	33892256
Phosphocreatine,2TBDMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2497.7	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2290.9	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #6	CN(CC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3441.7	Standard polar	33892256
Phosphocreatine,2TBDMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2472.1	Semi standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2278.4	Standard non polar	33892256
Phosphocreatine,2TBDMS,isomer #7	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3342.6	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #1	CN(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	2692.4	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #1	CN(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	2449.6	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #1	CN(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	3420.9	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #2	CN(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	2636.4	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #2	CN(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	2377.6	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #2	CN(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	3322.9	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #3	CN(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	2682.8	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #3	CN(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	2508.0	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #3	CN(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	3386.9	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #4	CN(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	2626.9	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #4	CN(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	2465.8	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #4	CN(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	3227.8	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #5	CN(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	2645.9	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #5	CN(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	2371.6	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #5	CN(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	3125.4	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #6	CN(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	2702.3	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #6	CN(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	2512.4	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #6	CN(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	3210.5	Standard polar	33892256
Phosphocreatine,3TBDMS,isomer #7	CN(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	2632.3	Semi standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #7	CN(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	2421.9	Standard non polar	33892256
Phosphocreatine,3TBDMS,isomer #7	CN(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	3085.4	Standard polar	33892256
Phosphocreatine,4TBDMS,isomer #1	CN(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	2821.8	Semi standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #1	CN(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	2507.5	Standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #1	CN(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	3049.3	Standard polar	33892256
Phosphocreatine,4TBDMS,isomer #2	CN(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	2876.2	Semi standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #2	CN(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	2681.6	Standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #2	CN(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	3186.1	Standard polar	33892256
Phosphocreatine,4TBDMS,isomer #3	CN(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	2813.0	Semi standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #3	CN(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	2601.0	Standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #3	CN(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	2985.2	Standard polar	33892256
Phosphocreatine,4TBDMS,isomer #4	CN(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	2829.1	Semi standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #4	CN(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	2571.1	Standard non polar	33892256
Phosphocreatine,4TBDMS,isomer #4	CN(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	2893.7	Standard polar	33892256
Phosphocreatine,5TBDMS,isomer #1	CN(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	2976.2	Semi standard non polar	33892256
Phosphocreatine,5TBDMS,isomer #1	CN(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	2756.8	Standard non polar	33892256
Phosphocreatine,5TBDMS,isomer #1	CN(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	2885.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphocreatine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-8900000000-629042926c139865eee8	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphocreatine GC-MS (1 TMS) - 70eV, Positive	splash10-00y0-9450000000-df5020cc675b212f021d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphocreatine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-03di-3690000000-d78c9794110f04d1d633	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004i-9000000000-da3c0dcb3f5eaa623db1	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-004i-9000000000-0b9440fbeacd93f8e2c6	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-0002-0910000000-fcb05b7d59cf907f4d6b	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-0002-1900000000-1901e001fedfc2ec7b4b	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-000b-2900000000-12f13784032f6e791b0b	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-02a9-6900000000-946c0f3e6d7108360bdf	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-00lr-9300000000-722ca5d041fac0c0f953	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-03dl-0900000000-6b9000773d9aa9ba1496	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-03di-0900000000-02aa21f28669c4667876	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-000i-9200000000-1372c766f644a9c6d8fd	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ , positive-QTOF	splash10-0002-0910000000-fcb05b7d59cf907f4d6b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ , positive-QTOF	splash10-0002-1900000000-1e02029e1cea569106e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ , positive-QTOF	splash10-000b-2900000000-b5cede82b0440338b1ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ , positive-QTOF	splash10-02a9-6900000000-946c0f3e6d7108360bdf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-QQ , positive-QTOF	splash10-00lr-9300000000-d6c9bf7b75ad1b890b8e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine LC-ESI-IT , positive-QTOF	splash10-03dl-0900000000-90e746baee0981214042	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine , positive-QTOF	splash10-03dl-6930000000-d778a54d1b16d7bf961a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosphocreatine , positive-QTOF	splash10-03dl-6940000000-fce4c19798ec230e0704	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphocreatine 10V, Positive-QTOF	splash10-03di-3590000000-34c39ac175e1138311df	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphocreatine 20V, Positive-QTOF	splash10-00lu-5900000000-026fce60f9dbc70cfa3f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphocreatine 40V, Positive-QTOF	splash10-00di-9200000000-4b05eb4ed02e14eb6029	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphocreatine 10V, Negative-QTOF	splash10-03di-3980000000-c662d51968748ca689d8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphocreatine 20V, Negative-QTOF	splash10-0409-9630000000-6983e9fb7f6307837b6b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphocreatine 40V, Negative-QTOF	splash10-00ba-9300000000-e548628e02490258e375	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria

Biospecimen Locations

Blood
Breast Milk
Urine

Tissue Locations

Adipose Tissue
Basal Ganglia
Brain
Epidermis
Fibroblasts
Kidney
Neuron
Placenta
Skeletal Muscle
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Arginine and proline metabolism	Not Available
Prolidase Deficiency (PD)		Not Available
Arginine: Glycine Amidinotransferase Deficiency (AGAT Deficiency)		Not Available
Hyperprolinemia Type II		Not Available
Hyperprolinemia Type I		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breast Milk	Detected and Quantified	22.9 +/- 17.1 uM	Adult (>18 years old)	Female	Normal	24027187	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21389975	details
Urine	Detected and Quantified	53.679 +/- 28.387 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected and Quantified	68.734 +/- 79.735 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details

Associated Disorders and Diseases

Disease References

Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

DB13191

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022665

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17287

Food Biomarker Ontology

Not Available

VMH ID

PCREAT

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hou, Lixiang. Method for producing creatine phosphate. Faming Zhuanli Shenqing Gongkai Shuomingshu (2004), 7 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Pastoris O, Dossena M, Foppa P, Catapano M, Arbustini E, Bellini O, Dal Bello B, Minzioni G, Ceriana P, Barzaghi N: Effect of L-carnitine on myocardial metabolism: results of a balanced, placebo-controlled, double-blind study in patients undergoing open heart surgery. Pharmacol Res. 1998 Feb;37(2):115-22. [PubMed:9572066 ]
Schmidt A, Marescau B, Boehm EA, Renema WK, Peco R, Das A, Steinfeld R, Chan S, Wallis J, Davidoff M, Ullrich K, Waldschutz R, Heerschap A, De Deyn PP, Neubauer S, Isbrandt D: Severely altered guanidino compound levels, disturbed body weight homeostasis and impaired fertility in a mouse model of guanidinoacetate N-methyltransferase (GAMT) deficiency. Hum Mol Genet. 2004 May 1;13(9):905-21. Epub 2004 Mar 17. [PubMed:15028668 ]
Gideon P, Henriksen O, Sperling B, Christiansen P, Olsen TS, Jorgensen HS, Arlien-Soborg P: Early time course of N-acetylaspartate, creatine and phosphocreatine, and compounds containing choline in the brain after acute stroke. A proton magnetic resonance spectroscopy study. Stroke. 1992 Nov;23(11):1566-72. [PubMed:1440704 ]
Green AL, Hultman E, Macdonald IA, Sewell DA, Greenhaff PL: Carbohydrate ingestion augments skeletal muscle creatine accumulation during creatine supplementation in humans. Am J Physiol. 1996 Nov;271(5 Pt 1):E821-6. [PubMed:8944667 ]
Skare OC, Skadberg, Wisnes AR: Creatine supplementation improves sprint performance in male sprinters. Scand J Med Sci Sports. 2001 Apr;11(2):96-102. [PubMed:11252467 ]
Greenhaff PL, Soderlund K, Ren JM, Hultman E: Energy metabolism in single human muscle fibres during intermittent contraction with occluded circulation. J Physiol. 1993 Jan;460:443-53. [PubMed:8487203 ]
Greiner A, Esterhammer R, Pilav S, Arnold W, Santner W, Neuhauser B, Fraedrich G, Jaschke WR, Schocke MF: High-energy phosphate metabolism in the calf muscle during moderate isotonic exercise under different degrees of cuff compression: a phosphorus 31 magnetic resonance spectroscopy study. J Vasc Surg. 2005 Aug;42(2):259-67. [PubMed:16102624 ]
Murphy AJ, Watsford ML, Coutts AJ, Richards DA: Effects of creatine supplementation on aerobic power and cardiovascular structure and function. J Sci Med Sport. 2005 Sep;8(3):305-13. [PubMed:16248471 ]
Braegger CP, Schlattner U, Wallimann T, Utiger A, Frank F, Schaefer B, Heizmann CW, Sennhauser FH: Effects of creatine supplementation in cystic fibrosis: results of a pilot study. J Cyst Fibros. 2003 Dec;2(4):177-82. [PubMed:15463870 ]
Kemp GJ, Hands LJ, Ramaswami G, Taylor DJ, Nicolaides A, Amato A, Radda GK: Calf muscle mitochondrial and glycogenolytic ATP synthesis in patients with claudication due to peripheral vascular disease analysed using 31P magnetic resonance spectroscopy. Clin Sci (Lond). 1995 Dec;89(6):581-90. [PubMed:8549076 ]
Taylor DJ, Thompson CH, Kemp GJ, Barnes PR, Sanderson AL, Radda GK, Phillips DI: A relationship between impaired fetal growth and reduced muscle glycolysis revealed by 31P magnetic resonance spectroscopy. Diabetologia. 1995 Oct;38(10):1205-12. [PubMed:8690173 ]
Ferguson RA, Ball D, Krustrup P, Aagaard P, Kjaer M, Sargeant AJ, Hellsten Y, Bangsbo J: Muscle oxygen uptake and energy turnover during dynamic exercise at different contraction frequencies in humans. J Physiol. 2001 Oct 1;536(Pt 1):261-71. [PubMed:11579174 ]
Ferguson RA, Krustrup P, Kjaer M, Mohr M, Ball D, Bangsbo J: Effect of temperature on skeletal muscle energy turnover during dynamic knee-extensor exercise in humans. J Appl Physiol (1985). 2006 Jul;101(1):47-52. Epub 2006 Mar 2. [PubMed:16514001 ]
Duffield R, Dawson B, Goodman C: Energy system contribution to 1500- and 3000-metre track running. J Sports Sci. 2005 Oct;23(10):993-1002. [PubMed:16194976 ]
Hargreaves M: Skeletal muscle metabolism during exercise in humans. Clin Exp Pharmacol Physiol. 2000 Mar;27(3):225-8. [PubMed:10744352 ]
Crowther GJ, Kemper WF, Carey MF, Conley KE: Control of glycolysis in contracting skeletal muscle. II. Turning it off. Am J Physiol Endocrinol Metab. 2002 Jan;282(1):E74-9. [PubMed:11739086 ]
Preen D, Dawson B, Goodman C, Beilby J, Ching S: Creatine supplementation: a comparison of loading and maintenance protocols on creatine uptake by human skeletal muscle. Int J Sport Nutr Exerc Metab. 2003 Mar;13(1):97-111. [PubMed:12660409 ]
Raymer GH, Marsh GD, Kowalchuk JM, Thompson RT: Metabolic effects of induced alkalosis during progressive forearm exercise to fatigue. J Appl Physiol (1985). 2004 Jun;96(6):2050-6. Epub 2004 Feb 6. [PubMed:14766777 ]
Krustrup P, Mohr M, Amstrup T, Rysgaard T, Johansen J, Steensberg A, Pedersen PK, Bangsbo J: The yo-yo intermittent recovery test: physiological response, reliability, and validity. Med Sci Sports Exerc. 2003 Apr;35(4):697-705. [PubMed:12673156 ]
Iyo M, Sekine Y, Mori N: Neuromechanism of developing methamphetamine psychosis: a neuroimaging study. Ann N Y Acad Sci. 2004 Oct;1025:288-95. [PubMed:15542729 ]
Feldman EB: Creatine: a dietary supplement and ergogenic aid. Nutr Rev. 1999 Feb;57(2):45-50. [PubMed:10079702 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Creatine kinase S-type, mitochondrial

General function:: Involved in kinase activity
Specific function:: Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with large, fluctuating energy demands, such as skeletal muscle, heart, brain and spermatozoa.
Gene Name:: CKMT2
Uniprot ID:: P17540
Molecular weight:: 47504.08

Reactions

Adenosine triphosphate + Creatine → ADP + Phosphocreatine	details

Enzyme Details

2. Creatine kinase B-type

General function:: Involved in kinase activity
Specific function:: Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with large, fluctuating energy demands, such as skeletal muscle, heart, brain and spermatozoa.
Gene Name:: CKB
Uniprot ID:: P12277
Molecular weight:: 42643.95

Reactions

Adenosine triphosphate + Creatine → ADP + Phosphocreatine	details

Enzyme Details

3. Creatine kinase U-type, mitochondrial

General function:: Involved in kinase activity
Specific function:: Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with large, fluctuating energy demands, such as skeletal muscle, heart, brain and spermatozoa.
Gene Name:: CKMT1A
Uniprot ID:: P12532
Molecular weight:: 47036.3

Reactions

Adenosine triphosphate + Creatine → ADP + Phosphocreatine	details

Enzyme Details

4. Creatine kinase M-type

General function:: Involved in kinase activity
Specific function:: Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with large, fluctuating energy demands, such as skeletal muscle, heart, brain and spermatozoa.
Gene Name:: CKM
Uniprot ID:: P06732
Molecular weight:: 43100.91

Reactions

Adenosine triphosphate + Creatine → ADP + Phosphocreatine	details

Showing metabocard for Phosphocreatine (HMDB0001511)

MOL for HMDB0001511 (Phosphocreatine)

3D MOL for HMDB0001511 (Phosphocreatine)

3D SDF for HMDB0001511 (Phosphocreatine)

3D-SDF for HMDB0001511 (Phosphocreatine)

PDB for HMDB0001511 (Phosphocreatine)

3D PDB for HMDB0001511 (Phosphocreatine)

SMILES for HMDB0001511 (Phosphocreatine)

INCHI for HMDB0001511 (Phosphocreatine)

Structure for HMDB0001511 (Phosphocreatine)

3D Structure for HMDB0001511 (Phosphocreatine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions