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Showing metabocard for Creatine ethyl ester (HMDB0250523)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:33:17 UTC
Update Date2021-09-26 23:02:01 UTC
HMDB IDHMDB0250523
Secondary Accession NumbersNone
Metabolite Identification
Common NameCreatine ethyl ester
DescriptionCreatine ethyl ester belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Creatine ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Creatine ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Creatine ethyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250523 (Creatine ethyl ester)


  Mrv1652309112109332D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0250523 (Creatine ethyl ester)

HMDB0250523
     RDKit          3D
Creatine ethyl ester
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.4102   -0.5166   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.1783   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.3296    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.2197   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    1.1294   -0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -0.3193    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.2582    0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.6091    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.5718   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.1696   -1.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.7326   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -1.1314   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2416    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.1436    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.0868   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.2558   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.1677    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.4135    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.9310   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    1.6258    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    2.3226    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.7845   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.5087   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -1.0693    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
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3D SDF for HMDB0250523 (Creatine ethyl ester)


  Mrv1652309112109332D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250523

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CN(C)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)

> <INCHI_KEY>
UFUWQSYRGLMLKP-UHFFFAOYSA-N

> <FORMULA>
C6H13N3O2

> <MOLECULAR_WEIGHT>
159.189

> <EXACT_MASS>
159.100776671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.2959436003175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-(N-methylcarbamimidamido)acetate

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.7165682313333332

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.592009602044724

> <JCHEM_POLAR_SURFACE_AREA>
79.41

> <JCHEM_REFRACTIVITY>
51.5304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-methylcarbamimidamidoacetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250523 (Creatine ethyl ester)

HMDB0250523
     RDKit          3D
Creatine ethyl ester
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.4102   -0.5166   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.1783   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.3296    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.2197   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    1.1294   -0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -0.3193    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.2582    0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.6091    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.5718   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.1696   -1.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.7326   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -1.1314   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2416    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.1436    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.0868   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.2558   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.1677    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.4135    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.9310   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    1.6258    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    2.3226    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.7845   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.5087   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -1.0693    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0250523 (Creatine ethyl ester)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0250523 (Creatine ethyl ester)

COMPND    HMDB0250523
HETATM    1  C1  UNL     1       4.410  -0.517  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.175   0.178  -0.448  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.998  -0.330   0.201  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.764   0.220  -0.117  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.744   1.129  -0.954  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.427  -0.319   0.565  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.658   0.258   0.174  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.091   1.609   0.435  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.560  -0.572  -0.552  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.093  -1.170  -1.581  1.00  0.00           N  
HETATM   11  N3  UNL     1      -3.904  -0.733  -0.167  1.00  0.00           N  
HETATM   12  H1  UNL     1       4.858  -1.131  -0.843  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.178   0.242   0.246  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.294  -1.144   0.900  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.071   0.087  -1.540  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.232   1.256  -0.133  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.341  -0.168   1.676  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.445  -1.414   0.420  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.692   1.931  -0.441  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.770   1.626   1.311  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.259   2.323   0.577  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.715  -1.784  -2.141  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.650  -0.509  -0.845  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.119  -1.069   0.786  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   17   18
CONECT    7    8    9
CONECT    8   19   20   21
CONECT    9   10   10   11
CONECT   10   22
CONECT   11   23   24
END
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SMILES for HMDB0250523 (Creatine ethyl ester)

CCOC(=O)CN(C)C(N)=N
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INCHI for HMDB0250523 (Creatine ethyl ester)

InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl N-carbamimidoyl-N-methylglycinateMeSH
Chemical FormulaC6H13N3O2
Average Molecular Weight159.189
Monoisotopic Molecular Weight159.100776671
IUPAC Nameethyl 2-(N-methylcarbamimidamido)acetate
Traditional Nameethyl N-methylcarbamimidamidoacetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CN(C)C(N)=N
InChI Identifier
InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChI KeyUFUWQSYRGLMLKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Guanidine
  • Carboxylic acid ester
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.57ALOGPS
logP-0.72ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)11.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.41 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.53 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.54830932474
DeepCCS[M-H]-133.98430932474
DeepCCS[M-2H]-171.47830932474
DeepCCS[M+Na]+146.64330932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.332859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-137.232859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Creatine ethyl esterCCOC(=O)CN(C)C(N)=N2380.0Standard polar33892256
Creatine ethyl esterCCOC(=O)CN(C)C(N)=N1349.5Standard non polar33892256
Creatine ethyl esterCCOC(=O)CN(C)C(N)=N1450.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Creatine ethyl ester,1TMS,isomer #1CCOC(=O)CN(C)C(=N)N[Si](C)(C)C1635.9Semi standard non polar33892256
Creatine ethyl ester,1TMS,isomer #1CCOC(=O)CN(C)C(=N)N[Si](C)(C)C1450.9Standard non polar33892256
Creatine ethyl ester,1TMS,isomer #1CCOC(=O)CN(C)C(=N)N[Si](C)(C)C2772.7Standard polar33892256
Creatine ethyl ester,1TMS,isomer #2CCOC(=O)CN(C)C(N)=N[Si](C)(C)C1534.9Semi standard non polar33892256
Creatine ethyl ester,1TMS,isomer #2CCOC(=O)CN(C)C(N)=N[Si](C)(C)C1394.6Standard non polar33892256
Creatine ethyl ester,1TMS,isomer #2CCOC(=O)CN(C)C(N)=N[Si](C)(C)C2735.3Standard polar33892256
Creatine ethyl ester,2TMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C)N[Si](C)(C)C1621.2Semi standard non polar33892256
Creatine ethyl ester,2TMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C)N[Si](C)(C)C1433.5Standard non polar33892256
Creatine ethyl ester,2TMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C)N[Si](C)(C)C2374.0Standard polar33892256
Creatine ethyl ester,2TMS,isomer #2CCOC(=O)CN(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C1718.8Semi standard non polar33892256
Creatine ethyl ester,2TMS,isomer #2CCOC(=O)CN(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C1608.3Standard non polar33892256
Creatine ethyl ester,2TMS,isomer #2CCOC(=O)CN(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C2348.6Standard polar33892256
Creatine ethyl ester,3TMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1728.9Semi standard non polar33892256
Creatine ethyl ester,3TMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1597.5Standard non polar33892256
Creatine ethyl ester,3TMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2027.1Standard polar33892256
Creatine ethyl ester,1TBDMS,isomer #1CCOC(=O)CN(C)C(=N)N[Si](C)(C)C(C)(C)C1853.8Semi standard non polar33892256
Creatine ethyl ester,1TBDMS,isomer #1CCOC(=O)CN(C)C(=N)N[Si](C)(C)C(C)(C)C1666.4Standard non polar33892256
Creatine ethyl ester,1TBDMS,isomer #1CCOC(=O)CN(C)C(=N)N[Si](C)(C)C(C)(C)C2689.9Standard polar33892256
Creatine ethyl ester,1TBDMS,isomer #2CCOC(=O)CN(C)C(N)=N[Si](C)(C)C(C)(C)C1765.7Semi standard non polar33892256
Creatine ethyl ester,1TBDMS,isomer #2CCOC(=O)CN(C)C(N)=N[Si](C)(C)C(C)(C)C1602.1Standard non polar33892256
Creatine ethyl ester,1TBDMS,isomer #2CCOC(=O)CN(C)C(N)=N[Si](C)(C)C(C)(C)C2798.2Standard polar33892256
Creatine ethyl ester,2TBDMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2018.5Semi standard non polar33892256
Creatine ethyl ester,2TBDMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1809.5Standard non polar33892256
Creatine ethyl ester,2TBDMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2407.4Standard polar33892256
Creatine ethyl ester,2TBDMS,isomer #2CCOC(=O)CN(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2127.3Semi standard non polar33892256
Creatine ethyl ester,2TBDMS,isomer #2CCOC(=O)CN(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2022.6Standard non polar33892256
Creatine ethyl ester,2TBDMS,isomer #2CCOC(=O)CN(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2432.6Standard polar33892256
Creatine ethyl ester,3TBDMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2339.3Semi standard non polar33892256
Creatine ethyl ester,3TBDMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2174.5Standard non polar33892256
Creatine ethyl ester,3TBDMS,isomer #1CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2305.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Creatine ethyl ester GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-de3cbe48f734e387d1862021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Creatine ethyl ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Creatine ethyl ester 10V, Positive-QTOFsplash10-03xr-2900000000-195194ef67ea7441593d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Creatine ethyl ester 20V, Positive-QTOFsplash10-000f-9200000000-ef78cbc2260766d193792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Creatine ethyl ester 40V, Positive-QTOFsplash10-0006-9000000000-1766253c0e732e7f03652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Creatine ethyl ester 10V, Negative-QTOFsplash10-00xr-9700000000-cf3168efe322fabd19752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Creatine ethyl ester 20V, Negative-QTOFsplash10-030c-9700000000-e9ec21cc3e4497bbc65d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Creatine ethyl ester 40V, Negative-QTOFsplash10-0006-9000000000-7cf652f1227072162bc32021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8373317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCreatine
METLIN IDNot Available
PubChem Compound10197817
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]