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Showing metabocard for Meldonium (HMDB0254733)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:07:30 UTC
Update Date2021-09-26 23:08:56 UTC
HMDB IDHMDB0254733
Secondary Accession NumbersNone
Metabolite Identification
Common NameMeldonium
DescriptionMeldonium, also known as mildronate or mildronic acid, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Meldonium. This compound has been identified in human blood as reported by (PMID: 31557052 ). Meldonium is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Meldonium 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 HMDB0254733 (Meldonium)


  Mrv1652306231722472D          

 10  9  0  0  0  0            999 V2000
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
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3D MOL for HMDB0254733 (Meldonium)

HMDB0254733
     RDKit          3D
Meldonium
 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.8594    0.6153    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.0935   -0.5074 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0249   -1.4680   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.0376   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.5381   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.0145    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    0.6654   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    0.0844    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.8415    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.5670    0.7648 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9513    0.3910    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.1466    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    1.6986    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.4587    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.9349   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -2.0777   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.6875   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -0.0124   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    1.0481   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.5503   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.0470    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.1014   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.5532   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.7473    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
M  CHG  2   2   1  10  -1
M  END
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3D SDF for HMDB0254733 (Meldonium)


  Mrv1652306231722472D          

 10  9  0  0  0  0            999 V2000
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
HMDB0254733

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)NCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3

> <INCHI_KEY>
PVBQYTCFVWZSJK-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.19

> <EXACT_MASS>
146.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.61739062376122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-1.374387106471746

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13850892746921

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
61.82280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254733 (Meldonium)

HMDB0254733
     RDKit          3D
Meldonium
 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.8594    0.6153    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.0935   -0.5074 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0249   -1.4680   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.0376   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.5381   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.0145    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    0.6654   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    0.0844    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.8415    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.5670    0.7648 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9513    0.3910    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.1466    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    1.6986    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.4587    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.9349   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -2.0777   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.6875   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -0.0124   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    1.0481   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.5503   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.0470    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.1014   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.5532   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.7473    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
M  CHG  2   2   1  10  -1
M  END
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PDB for HMDB0254733 (Meldonium)

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       0.770   6.668   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   5.335   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.206   4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0254733 (Meldonium)

COMPND    HMDB0254733
HETATM    1  C1  UNL     1      -1.859   0.615   0.554  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.165  -0.093  -0.507  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.025  -1.468  -0.087  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.954   0.038  -1.715  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.045   0.538  -0.713  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.068  -0.014   0.137  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.404   0.665  -0.073  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.433   0.084   0.805  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.117  -0.842   1.575  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.719   0.567   0.765  1.00  0.00           O1-
HETATM   11  H1  UNL     1      -2.951   0.391   0.401  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.556   0.147   1.527  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.651   1.699   0.522  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.635  -1.459   0.953  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.031  -1.935  -0.063  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.415  -2.078  -0.778  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.690  -0.687  -2.495  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.048  -0.012  -1.519  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.735   1.048  -2.133  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.046   1.550  -0.470  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.730   0.047   1.174  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.237  -1.101  -0.083  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.754   0.553  -1.115  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.252   1.747   0.112  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    5
CONECT    3   14   15   16
CONECT    4   17   18   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   10
END
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SMILES for HMDB0254733 (Meldonium)

C[N+](C)(C)NCCC([O-])=O
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INCHI for HMDB0254733 (Meldonium)

InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(2-Carboxyethyl)-1,1,1-trimethyldiazaniumChEBI
3-(2,2,2-Trimethyldiazaniumyl)propanoateChEBI
3-(2,2,2-Trimethylhydrazine)propionateChEBI
MildronateChEBI
3-(2,2,2-Trimethyldiazaniumyl)propanoic acidGenerator
3-(2,2,2-Trimethylhydrazine)propionic acidGenerator
Mildronic acidGenerator
3-(2,2,2-Trimethylhydrazinium)propionateMeSH
3-TMHPMeSH
MET-88MeSH
N-Trimethylhydrazine-3-propionateMeSH
Q-4224-IOSMeSH
QuaterinMeSH
VasonatMeSH
MildronatMeSH
MindronateMeSH
TrimethylhydraziniumpropionateMeSH
MeldoniumMeSH
Chemical FormulaC6H14N2O2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.105527699
IUPAC Name3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate
Traditional Name3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)NCCC([O-])=O
InChI Identifier
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
InChI KeyPVBQYTCFVWZSJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-2.6ALOGPS
logP-1.4ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.16 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.82 m³·mol⁻¹ChemAxon
Polarizability15.62 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]+129.77930932474
DeepCCS[M-H]-126.59430932474
DeepCCS[M-2H]-163.44630932474
DeepCCS[M+Na]+138.48230932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-144.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MeldoniumC[N+](C)(C)NCCC([O-])=O1772.4Standard polar33892256
MeldoniumC[N+](C)(C)NCCC([O-])=O1003.5Standard non polar33892256
MeldoniumC[N+](C)(C)NCCC([O-])=O1134.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Meldonium,1TMS,isomer #1C[N+](C)(C)N(CCC(=O)[O-])[Si](C)(C)C1298.4Semi standard non polar33892256
Meldonium,1TMS,isomer #1C[N+](C)(C)N(CCC(=O)[O-])[Si](C)(C)C1305.3Standard non polar33892256
Meldonium,1TMS,isomer #1C[N+](C)(C)N(CCC(=O)[O-])[Si](C)(C)C1646.2Standard polar33892256
Meldonium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC(=O)[O-])[N+](C)(C)C1551.5Semi standard non polar33892256
Meldonium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC(=O)[O-])[N+](C)(C)C1517.1Standard non polar33892256
Meldonium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC(=O)[O-])[N+](C)(C)C1697.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Meldonium GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvr-9300000000-17e7e0691addd22a02772017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Meldonium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDDB13723
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110405
KEGG Compound IDNot Available
BioCyc IDCPD-10661
BiGG IDNot Available
Wikipedia LinkMeldonium
METLIN IDNot Available
PubChem Compound123868
PDB IDNot Available
ChEBI ID131843
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 ]