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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:05 UTC

Update Date

2021-09-26 23:08:24 UTC

HMDB ID

HMDB0254424

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Melevodopa

Description

Melevodopa, also known as methyl L-dopa, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Melevodopa. This compound has been identified in human blood as reported by (PMID: 31557052 ). Melevodopa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Melevodopa 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

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


  Mrv1652309112115442D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254424

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3

> <INCHI_KEY>
XBBDACCLCFWBSI-UHFFFAOYSA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.217

> <EXACT_MASS>
211.084457903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.295441245568615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.6163784656666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.735157434138372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287385164328645

> <JCHEM_PKA_STRONGEST_BASIC>
6.971131532520737

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
53.8472

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    9                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0254424
HETATM    1  C1  UNL     1      -5.011   0.450   0.506  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.612   0.715   0.380  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.751  -0.183  -0.227  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.242  -1.252  -0.670  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.297   0.030  -0.390  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.869   1.300   0.165  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.494  -1.047   0.346  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.948  -0.715   0.102  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.567  -1.260  -1.002  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.885  -0.977  -1.256  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.609  -0.147  -0.413  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.942   0.116  -0.702  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.002   0.401   0.689  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.705   1.222   1.530  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.658   0.101   0.932  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.466   1.281   1.069  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.506   0.406  -0.492  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.202  -0.520   0.993  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.996   0.020  -1.465  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.388   1.542   1.036  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.840   2.062  -0.523  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.702  -0.888   1.439  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.744  -2.051   0.008  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.007  -1.925  -1.687  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.399  -1.393  -2.120  1.00  0.00           H  
HETATM   26  H11 UNL     1       5.539   0.689  -0.170  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.662   1.482   1.426  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.197   0.544   1.808  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   19
CONECT    6   20   21
CONECT    7    8   22   23
CONECT    8    9    9   15
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   15   15
CONECT   14   27
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Dopa methyl ester	MeSH
DL-Dopa methyl ester	MeSH
Dopa methyl ester, (D)-isomer	MeSH
Levodopa methyl ester	MeSH
Levodopa methyl ester hydrochloride	MeSH
Levodopa methyl ester hydrochloride, (DL)-isomer	MeSH
Methyl L-dopa	MeSH

Chemical Formula

C₁₀H₁₃NO₄

Average Molecular Weight

211.217

Monoisotopic Molecular Weight

211.084457903

IUPAC Name

methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

Traditional Name

methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(N)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3

InChI Key

XBBDACCLCFWBSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
Amphetamine or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.2	ALOGPS
logP	0.62	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	6.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.85 m³·mol⁻¹	ChemAxon
Polarizability	21.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	150.223	30932474
DeepCCS	[M-H]-	147.865	30932474
DeepCCS	[M-2H]-	181.446	30932474
DeepCCS	[M+Na]+	156.331	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.1	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melevodopa	COC(=O)C(N)CC1=CC(O)=C(O)C=C1	3200.1	Standard polar	33892256
Melevodopa	COC(=O)C(N)CC1=CC(O)=C(O)C=C1	2103.3	Standard non polar	33892256
Melevodopa	COC(=O)C(N)CC1=CC(O)=C(O)C=C1	1942.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melevodopa,3TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2021.5	Semi standard non polar	33892256
Melevodopa,3TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2059.4	Standard non polar	33892256
Melevodopa,3TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2276.2	Standard polar	33892256
Melevodopa,3TMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2148.4	Semi standard non polar	33892256
Melevodopa,3TMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2194.2	Standard non polar	33892256
Melevodopa,3TMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2442.6	Standard polar	33892256
Melevodopa,3TMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2177.5	Semi standard non polar	33892256
Melevodopa,3TMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2174.7	Standard non polar	33892256
Melevodopa,3TMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2409.9	Standard polar	33892256
Melevodopa,4TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2258.1	Semi standard non polar	33892256
Melevodopa,4TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2168.1	Standard non polar	33892256
Melevodopa,4TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2224.7	Standard polar	33892256
Melevodopa,3TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2678.0	Semi standard non polar	33892256
Melevodopa,3TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2674.3	Standard non polar	33892256
Melevodopa,3TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2645.7	Standard polar	33892256
Melevodopa,3TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2815.0	Semi standard non polar	33892256
Melevodopa,3TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2806.7	Standard non polar	33892256
Melevodopa,3TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2710.2	Standard polar	33892256
Melevodopa,3TBDMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.7	Semi standard non polar	33892256
Melevodopa,3TBDMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.1	Standard non polar	33892256
Melevodopa,3TBDMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2686.4	Standard polar	33892256
Melevodopa,4TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3104.3	Semi standard non polar	33892256
Melevodopa,4TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.1	Standard non polar	33892256
Melevodopa,4TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2643.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-e055720d5e2f6e27f360	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melevodopa GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - Melevodopa 10V, Positive-QTOF	splash10-0gw0-0920000000-bec65c8b1513834a60d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melevodopa 20V, Positive-QTOF	splash10-0f79-1900000000-e537c17495be38039e27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melevodopa 40V, Positive-QTOF	splash10-0pc3-9700000000-2af8639c22b2fd9159e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melevodopa 10V, Negative-QTOF	splash10-03ki-7690000000-b13ea8e39f17aec2f4c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melevodopa 20V, Negative-QTOF	splash10-0abi-9740000000-66de3651b52e38bbc89e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melevodopa 40V, Negative-QTOF	splash10-0ab9-3950000000-713e46f2b11e4c8204f9	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

375741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Melevodopa

METLIN ID

Not Available

PubChem Compound

424631

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

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 ]

Showing metabocard for Melevodopa (HMDB0254424)

MOL for HMDB0254424 (Melevodopa)

3D MOL for HMDB0254424 (Melevodopa)

3D SDF for HMDB0254424 (Melevodopa)

3D-SDF for HMDB0254424 (Melevodopa)

PDB for HMDB0254424 (Melevodopa)

3D PDB for HMDB0254424 (Melevodopa)

SMILES for HMDB0254424 (Melevodopa)

INCHI for HMDB0254424 (Melevodopa)

Structure for HMDB0254424 (Melevodopa)

3D Structure for HMDB0254424 (Melevodopa)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra