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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:03 UTC

Update Date

2023-02-21 17:19:02 UTC

HMDB ID

HMDB0029684

Secondary Accession Numbers

HMDB29684

Metabolite Identification

Common Name

Melizame

Description

Melizame, also known as compound 56063 or lilly 56063, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Melizame.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       1.462   1.306   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.077   1.769   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.077   3.307   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.462   3.769   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.385   2.539   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -1.307   0.846   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.153  -0.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.385  -1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.230  -3.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.845  -3.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.231  -1.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.384  -2.846   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.922  -3.462   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11    7   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
COMPOUND 56063	HMDB
3-(1H-Tetrazol-5-yloxy)phenol	HMDB
3-(1H-Tetrazol-5-yloxy)phenol, 9ci	HMDB
5-(3-Hydroxyphenoxy)-1H-tetrazole	HMDB
Lilly 56063	HMDB
m-(1H-Tetrazol-5-yloxy)phenol	HMDB
Melizam	HMDB
Melizamo	HMDB
Melizamum	HMDB

Chemical Formula

C₇H₆N₄O₂

Average Molecular Weight

178.1481

Monoisotopic Molecular Weight

178.049075456

IUPAC Name

3-(1H-1,2,3,4-tetrazol-5-yloxy)phenol

Traditional Name

3-(1H-tetrazol-5-yloxy)phenol

CAS Registry Number

26921-72-2

SMILES

OC1=CC=CC(OC2=NN=NN2)=C1

InChI Identifier

InChI=1S/C7H6N4O2/c12-5-2-1-3-6(4-5)13-7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)

InChI Key

DZHBTQHPZSGDOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Tetrazole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029684)
Cytoplasm (HMDB: HMDB0029684)

Source

Endogenous

Endogenous (HMDB: HMDB0029684)

Exogenous

Food

Food (HMDB: HMDB0029684)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 - 143 °C	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
Water Solubility	5.41 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.11	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.01 m³·mol⁻¹	ChemAxon
Polarizability	15.67 Å³	ChemAxon
Number of Rings	2	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]+	138.685	31661259
DarkChem	[M-H]-	137.437	31661259
DeepCCS	[M+H]+	132.849	30932474
DeepCCS	[M-H]-	130.092	30932474
DeepCCS	[M-2H]-	167.024	30932474
DeepCCS	[M+Na]+	142.437	30932474
AllCCS	[M+H]+	138.8	32859911
AllCCS	[M+H-H2O]+	134.3	32859911
AllCCS	[M+NH4]+	143.0	32859911
AllCCS	[M+Na]+	144.3	32859911
AllCCS	[M-H]-	134.9	32859911
AllCCS	[M+Na-2H]-	135.3	32859911
AllCCS	[M+HCOO]-	135.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melizame	OC1=CC=CC(OC2=NN=NN2)=C1	2177.5	Standard polar	33892256
Melizame	OC1=CC=CC(OC2=NN=NN2)=C1	2101.0	Standard non polar	33892256
Melizame	OC1=CC=CC(OC2=NN=NN2)=C1	2130.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melizame,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OC2=NN=N[NH]2)=C1	1875.8	Semi standard non polar	33892256
Melizame,1TMS,isomer #2	C[Si](C)(C)N1N=NN=C1OC1=CC=CC(O)=C1	2076.9	Semi standard non polar	33892256
Melizame,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OC2=NN=NN2[Si](C)(C)C)=C1	2070.3	Semi standard non polar	33892256
Melizame,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OC2=NN=NN2[Si](C)(C)C)=C1	1929.7	Standard non polar	33892256
Melizame,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2=NN=N[NH]2)=C1	2146.2	Semi standard non polar	33892256
Melizame,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NN=C1OC1=CC=CC(O)=C1	2336.4	Semi standard non polar	33892256
Melizame,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2=NN=NN2[Si](C)(C)C(C)(C)C)=C1	2504.2	Semi standard non polar	33892256
Melizame,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2=NN=NN2[Si](C)(C)C(C)(C)C)=C1	2325.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melizame GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4900000000-2199b90821984c86445f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melizame GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-5940000000-83142238d19460177412	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melizame 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 - Melizame 10V, Positive-QTOF	splash10-004i-0900000000-1f4d8341a8e18526bf85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 20V, Positive-QTOF	splash10-004i-1900000000-5c8317b8bcf136176057	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 40V, Positive-QTOF	splash10-0gbl-9200000000-75cd498e079f98949d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 10V, Negative-QTOF	splash10-004i-0900000000-ad751ecc09b78e71bc5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 20V, Negative-QTOF	splash10-004i-0900000000-7cb4746f0bae7f35a87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 40V, Negative-QTOF	splash10-05mx-9600000000-8e257ca91a832b9028c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 10V, Positive-QTOF	splash10-004i-0900000000-60f2bce28d7ce20c993c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 20V, Positive-QTOF	splash10-0fb9-0900000000-86f26bc2ed6559e3bf0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 40V, Positive-QTOF	splash10-0uxs-9200000000-6c1d206cd3af1999bee5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 10V, Negative-QTOF	splash10-004i-0900000000-ddaf0c47e4ad07c51e0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 20V, Negative-QTOF	splash10-004i-0900000000-0a303cb69736ed373687	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melizame 40V, Negative-QTOF	splash10-0a4i-8900000000-abc363a6bb633bb51bf6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB000870

KNApSAcK ID

Not Available

Chemspider ID

153452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176153

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Melizame (HMDB0029684)

MOL for HMDB0029684 (Melizame)

3D MOL for HMDB0029684 (Melizame)

3D SDF for HMDB0029684 (Melizame)

3D-SDF for HMDB0029684 (Melizame)

PDB for HMDB0029684 (Melizame)

3D PDB for HMDB0029684 (Melizame)

SMILES for HMDB0029684 (Melizame)

INCHI for HMDB0029684 (Melizame)

Structure for HMDB0029684 (Melizame)

3D Structure for HMDB0029684 (Melizame)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra