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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:28:04 UTC

Update Date

2021-09-26 23:09:25 UTC

HMDB ID

HMDB0254964

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Muzolimine

Description

Muzolimine, also known as bay g 2821 or g 2821, bay, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on Muzolimine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Muzolimine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Muzolimine 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


  Mrv1652306031609352D          

 17 18  0  0  0  0            999 V2000
   -2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -0.1507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254964

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N1NC(=N)CC1=O)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)

> <INCHI_KEY>
RLWRMIYXDPXIEX-UHFFFAOYSA-N

> <FORMULA>
C11H11Cl2N3O

> <MOLECULAR_WEIGHT>
272.13

> <EXACT_MASS>
271.0279174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.897410795228417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(3,4-dichlorophenyl)ethyl]-5-iminopyrazolidin-3-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.2033115373333336

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.94520213073206

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708326353654599

> <JCHEM_PKA_STRONGEST_BASIC>
8.153080142757892

> <JCHEM_POLAR_SURFACE_AREA>
56.190000000000005

> <JCHEM_REFRACTIVITY>
87.6568

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edrul

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -4.540   3.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.288   0.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.661  -1.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.851   1.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.088   5.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.009   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.382   1.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.130  -1.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.225  -0.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.564   4.100   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -0.503  -2.773   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.307  -0.281   0.000  0.00  0.00          Cl+0
HETATM   14  N   UNK     0      -1.334   8.010   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -2.580   5.565   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -2.104   4.100   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.342   2.854   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    7    9                                                       
CONECT    5   10   11                                                       
CONECT    6    1    7   16                                                  
CONECT    7    2    4    6                                                  
CONECT    8    3    9   12                                                  
CONECT    9    4    8   13                                                  
CONECT   10    5   14   15                                                  
CONECT   11    5   16   17                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10   16                                                       
CONECT   16    6   11   15                                                  
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0254964
HETATM    1  C1  UNL     1      -0.320  -2.112  -1.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.012  -1.198   0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.200  -0.341   0.447  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.099  -0.802   1.418  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.192  -0.060   1.787  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.427   1.169   1.198  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -4.825   2.103   1.678  1.00  0.00          CL  
HETATM    8  C7  UNL     1      -2.561   1.646   0.242  1.00  0.00           C  
HETATM    9 CL2  UNL     1      -2.850   3.201  -0.507  1.00  0.00          CL  
HETATM   10  C8  UNL     1      -1.453   0.867  -0.114  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.160  -0.404  -0.063  1.00  0.00           N  
HETATM   12  N2  UNL     1       1.476   0.398  -1.162  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.767   0.978  -0.923  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.207   2.010  -1.532  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.413   0.170   0.104  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.254  -0.340   0.878  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.234  -0.651   2.098  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.064  -3.134  -0.814  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.160  -1.771  -2.009  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.429  -2.156  -1.173  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.144  -1.829   1.026  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.906  -1.778   1.880  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.906  -0.396   2.538  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.823   1.308  -0.863  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.928   0.570  -2.038  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.144   2.434  -1.362  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.078   0.812   0.721  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.975  -0.696  -0.298  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   11   21
CONECT    3    4    4   10
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   24
CONECT   11   12   16
CONECT   12   13   25
CONECT   13   14   14   15
CONECT   14   26
CONECT   15   16   27   28
CONECT   16   17   17
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bay g 2821	MeSH
g 2821, Bay	MeSH
2821, Bay g	MeSH

Chemical Formula

C₁₁H₁₁Cl₂N₃O

Average Molecular Weight

272.13

Monoisotopic Molecular Weight

271.0279174

IUPAC Name

2-[1-(3,4-dichlorophenyl)ethyl]-5-iminopyrazolidin-3-one

Traditional Name

edrul

CAS Registry Number

Not Available

SMILES

CC(N1NC(=N)CC1=O)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)

InChI Key

RLWRMIYXDPXIEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,2-dichlorobenzene
Aryl chloride
Aryl halide
Imidolactam
Pyrazolinone
Pyrazoline
Carboxylic acid amidrazone
Amidine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.92	ALOGPS
logP	2.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	56.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.66 m³·mol⁻¹	ChemAxon
Polarizability	25.9 Å³	ChemAxon
Number of Rings	2	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]+	163.505	30932474
DeepCCS	[M-H]-	161.147	30932474
DeepCCS	[M-2H]-	194.033	30932474
DeepCCS	[M+Na]+	169.598	30932474
AllCCS	[M+H]+	157.8	32859911
AllCCS	[M+H-H2O]+	154.1	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	162.2	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	157.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Muzolimine	CC(N1NC(=N)CC1=O)C1=CC(Cl)=C(Cl)C=C1	3588.7	Standard polar	33892256
Muzolimine	CC(N1NC(=N)CC1=O)C1=CC(Cl)=C(Cl)C=C1	2241.1	Standard non polar	33892256
Muzolimine	CC(N1NC(=N)CC1=O)C1=CC(Cl)=C(Cl)C=C1	2460.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Muzolimine,1TMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N)N1[Si](C)(C)C	2337.5	Semi standard non polar	33892256
Muzolimine,1TMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N)N1[Si](C)(C)C	2337.8	Standard non polar	33892256
Muzolimine,1TMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N)N1[Si](C)(C)C	3783.8	Standard polar	33892256
Muzolimine,1TMS,isomer #2	CC(C1=CC=C(Cl)C(Cl)=C1)N1NC(=N[Si](C)(C)C)CC1=O	2429.9	Semi standard non polar	33892256
Muzolimine,1TMS,isomer #2	CC(C1=CC=C(Cl)C(Cl)=C1)N1NC(=N[Si](C)(C)C)CC1=O	2359.0	Standard non polar	33892256
Muzolimine,1TMS,isomer #2	CC(C1=CC=C(Cl)C(Cl)=C1)N1NC(=N[Si](C)(C)C)CC1=O	4201.8	Standard polar	33892256
Muzolimine,2TMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N[Si](C)(C)C)N1[Si](C)(C)C	2358.6	Semi standard non polar	33892256
Muzolimine,2TMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N[Si](C)(C)C)N1[Si](C)(C)C	2408.7	Standard non polar	33892256
Muzolimine,2TMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N[Si](C)(C)C)N1[Si](C)(C)C	3222.1	Standard polar	33892256
Muzolimine,1TBDMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N)N1[Si](C)(C)C(C)(C)C	2570.7	Semi standard non polar	33892256
Muzolimine,1TBDMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N)N1[Si](C)(C)C(C)(C)C	2568.3	Standard non polar	33892256
Muzolimine,1TBDMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N)N1[Si](C)(C)C(C)(C)C	3624.8	Standard polar	33892256
Muzolimine,1TBDMS,isomer #2	CC(C1=CC=C(Cl)C(Cl)=C1)N1NC(=N[Si](C)(C)C(C)(C)C)CC1=O	2696.2	Semi standard non polar	33892256
Muzolimine,1TBDMS,isomer #2	CC(C1=CC=C(Cl)C(Cl)=C1)N1NC(=N[Si](C)(C)C(C)(C)C)CC1=O	2588.9	Standard non polar	33892256
Muzolimine,1TBDMS,isomer #2	CC(C1=CC=C(Cl)C(Cl)=C1)N1NC(=N[Si](C)(C)C(C)(C)C)CC1=O	4084.8	Standard polar	33892256
Muzolimine,2TBDMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2744.6	Semi standard non polar	33892256
Muzolimine,2TBDMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2854.7	Standard non polar	33892256
Muzolimine,2TBDMS,isomer #1	CC(C1=CC=C(Cl)C(Cl)=C1)N1C(=O)CC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3163.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Muzolimine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6910000000-20dfde03feea98f41422	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muzolimine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 10V, Positive-QTOF	splash10-00di-0090000000-e4984f475bccb5f6afd7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 20V, Positive-QTOF	splash10-05fr-0290000000-ae35c7defc7f75359324	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 40V, Positive-QTOF	splash10-00dr-5900000000-a116249521c9ad30a011	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 10V, Negative-QTOF	splash10-00di-3090000000-661d2138ae29e63e814b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 20V, Negative-QTOF	splash10-014i-9000000000-cec3447f22e49ee65e36	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 40V, Negative-QTOF	splash10-0006-9000000000-0da931339c39044efa63	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 10V, Positive-QTOF	splash10-00di-0980000000-7b04c18c86dcac3a5050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 20V, Positive-QTOF	splash10-0fki-2950000000-5859bd63976c0f54422d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 40V, Positive-QTOF	splash10-000i-4920000000-e980eb9a376b4939b3d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 10V, Negative-QTOF	splash10-00di-0190000000-bf398b0ab9884d9eb650	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 20V, Negative-QTOF	splash10-001i-9700000000-ffc56b6964a79eca2bc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muzolimine 40V, Negative-QTOF	splash10-001l-9200000000-63f8145d7c6b1166bca3	2021-10-12	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

DB13801

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

37766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Muzolimine

METLIN ID

Not Available

PubChem Compound

41386

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 Muzolimine (HMDB0254964)

MOL for HMDB0254964 (Muzolimine)

3D MOL for HMDB0254964 (Muzolimine)

3D SDF for HMDB0254964 (Muzolimine)

3D-SDF for HMDB0254964 (Muzolimine)

PDB for HMDB0254964 (Muzolimine)

3D PDB for HMDB0254964 (Muzolimine)

SMILES for HMDB0254964 (Muzolimine)

INCHI for HMDB0254964 (Muzolimine)

Structure for HMDB0254964 (Muzolimine)

3D Structure for HMDB0254964 (Muzolimine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra