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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:22:04 UTC

Update Date

2021-09-26 23:09:17 UTC

HMDB ID

HMDB0254889

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Moroxydine

Description

Moroxydine, also known as SKF 8898-a or vironil, belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines. Based on a literature review a significant number of articles have been published on Moroxydine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Moroxydine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Moroxydine 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

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
ABOB	HMDB
SKF 8898-a	HMDB
4-Morpholinocarboximidoylguanidine	HMDB
Vironil	HMDB
Virustat	HMDB
Moroxydine monohydrochloride	HMDB
Influmine	HMDB
Flumidine	HMDB
N-Amidino-4-morpholinecarboxamidine	HMDB
Moroxidine	HMDB
SKF-8898-a	MeSH
SKF-8898a	MeSH

Chemical Formula

C₆H₁₃N₅O

Average Molecular Weight

171.204

Monoisotopic Molecular Weight

171.112010059

IUPAC Name

N-(morpholine-4-carboximidoyl)guanidine

Traditional Name

virustat

CAS Registry Number

Not Available

SMILES

NC(=N)NC(=N)N1CCOCC1

InChI Identifier

InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)

InChI Key

KJHOZAZQWVKILO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Biguanides

Alternative Parents

Substituents

Biguanide
Oxazinane
Morpholine
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Ether
Dialkyl ether
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Imine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254889)

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	-1.5	ALOGPS
logP	-1.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	11.85	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.72 m³·mol⁻¹	ChemAxon
Polarizability	17.32 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	141.971	30932474
DeepCCS	[M-H]-	139.059	30932474
DeepCCS	[M-2H]-	175.51	30932474
DeepCCS	[M+Na]+	151.048	30932474
AllCCS	[M+H]+	137.8	32859911
AllCCS	[M+H-H2O]+	133.7	32859911
AllCCS	[M+NH4]+	141.7	32859911
AllCCS	[M+Na]+	142.8	32859911
AllCCS	[M-H]-	136.4	32859911
AllCCS	[M+Na-2H]-	137.7	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moroxydine	NC(=N)NC(=N)N1CCOCC1	2798.1	Standard polar	33892256
Moroxydine	NC(=N)NC(=N)N1CCOCC1	1625.4	Standard non polar	33892256
Moroxydine	NC(=N)NC(=N)N1CCOCC1	2017.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moroxydine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC(=N)N1CCOCC1	2189.0	Semi standard non polar	33892256
Moroxydine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC(=N)N1CCOCC1	1862.7	Standard non polar	33892256
Moroxydine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC(=N)N1CCOCC1	3882.3	Standard polar	33892256
Moroxydine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC(=N)N1CCOCC1	1993.2	Semi standard non polar	33892256
Moroxydine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC(=N)N1CCOCC1	1826.4	Standard non polar	33892256
Moroxydine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC(=N)N1CCOCC1	3704.9	Standard polar	33892256
Moroxydine,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C(=N)N1CCOCC1	2073.3	Semi standard non polar	33892256
Moroxydine,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C(=N)N1CCOCC1	1846.7	Standard non polar	33892256
Moroxydine,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C(=N)N1CCOCC1	3706.7	Standard polar	33892256
Moroxydine,1TMS,isomer #4	C[Si](C)(C)N=C(NC(=N)N)N1CCOCC1	2015.5	Semi standard non polar	33892256
Moroxydine,1TMS,isomer #4	C[Si](C)(C)N=C(NC(=N)N)N1CCOCC1	1737.9	Standard non polar	33892256
Moroxydine,1TMS,isomer #4	C[Si](C)(C)N=C(NC(=N)N)N1CCOCC1	3852.2	Standard polar	33892256
Moroxydine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC(=N)N1CCOCC1)[Si](C)(C)C	2221.2	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC(=N)N1CCOCC1)[Si](C)(C)C	1954.1	Standard non polar	33892256
Moroxydine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC(=N)N1CCOCC1)[Si](C)(C)C	3718.7	Standard polar	33892256
Moroxydine,2TMS,isomer #2	C[Si](C)(C)N=C(NC(=N)N1CCOCC1)N[Si](C)(C)C	2102.2	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #2	C[Si](C)(C)N=C(NC(=N)N1CCOCC1)N[Si](C)(C)C	1754.5	Standard non polar	33892256
Moroxydine,2TMS,isomer #2	C[Si](C)(C)N=C(NC(=N)N1CCOCC1)N[Si](C)(C)C	3743.6	Standard polar	33892256
Moroxydine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C(=N)N1CCOCC1)[Si](C)(C)C	2136.7	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C(=N)N1CCOCC1)[Si](C)(C)C	1906.4	Standard non polar	33892256
Moroxydine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C(=N)N1CCOCC1)[Si](C)(C)C	3528.5	Standard polar	33892256
Moroxydine,2TMS,isomer #4	C[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C)N1CCOCC1	2125.8	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #4	C[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C)N1CCOCC1	1816.5	Standard non polar	33892256
Moroxydine,2TMS,isomer #4	C[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C)N1CCOCC1	3701.6	Standard polar	33892256
Moroxydine,2TMS,isomer #5	C[Si](C)(C)N=C(N)N(C(=N)N1CCOCC1)[Si](C)(C)C	2013.3	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #5	C[Si](C)(C)N=C(N)N(C(=N)N1CCOCC1)[Si](C)(C)C	1813.4	Standard non polar	33892256
Moroxydine,2TMS,isomer #5	C[Si](C)(C)N=C(N)N(C(=N)N1CCOCC1)[Si](C)(C)C	3563.1	Standard polar	33892256
Moroxydine,2TMS,isomer #6	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)N1CCOCC1	1959.0	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #6	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)N1CCOCC1	1647.0	Standard non polar	33892256
Moroxydine,2TMS,isomer #6	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)N1CCOCC1	3666.2	Standard polar	33892256
Moroxydine,2TMS,isomer #7	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N)[Si](C)(C)C	1986.1	Semi standard non polar	33892256
Moroxydine,2TMS,isomer #7	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N)[Si](C)(C)C	1792.3	Standard non polar	33892256
Moroxydine,2TMS,isomer #7	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N)[Si](C)(C)C	3559.8	Standard polar	33892256
Moroxydine,3TMS,isomer #1	C[Si](C)(C)N=C(NC(=N)N1CCOCC1)N([Si](C)(C)C)[Si](C)(C)C	2139.2	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #1	C[Si](C)(C)N=C(NC(=N)N1CCOCC1)N([Si](C)(C)C)[Si](C)(C)C	1866.2	Standard non polar	33892256
Moroxydine,3TMS,isomer #1	C[Si](C)(C)N=C(NC(=N)N1CCOCC1)N([Si](C)(C)C)[Si](C)(C)C	3430.7	Standard polar	33892256
Moroxydine,3TMS,isomer #2	C[Si](C)(C)N(C(=N)N1CCOCC1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2114.8	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #2	C[Si](C)(C)N(C(=N)N1CCOCC1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2059.1	Standard non polar	33892256
Moroxydine,3TMS,isomer #2	C[Si](C)(C)N(C(=N)N1CCOCC1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3257.9	Standard polar	33892256
Moroxydine,3TMS,isomer #3	C[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)N1CCOCC1	2118.1	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #3	C[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)N1CCOCC1	1967.4	Standard non polar	33892256
Moroxydine,3TMS,isomer #3	C[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)N1CCOCC1	3440.5	Standard polar	33892256
Moroxydine,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)N1CCOCC1)[Si](C)(C)C	2039.5	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)N1CCOCC1)[Si](C)(C)C	1880.9	Standard non polar	33892256
Moroxydine,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)N1CCOCC1)[Si](C)(C)C	3253.8	Standard polar	33892256
Moroxydine,3TMS,isomer #5	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N1CCOCC1)N[Si](C)(C)C	2009.8	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #5	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N1CCOCC1)N[Si](C)(C)C	1673.1	Standard non polar	33892256
Moroxydine,3TMS,isomer #5	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N1CCOCC1)N[Si](C)(C)C	3533.3	Standard polar	33892256
Moroxydine,3TMS,isomer #6	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2051.5	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #6	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	1941.8	Standard non polar	33892256
Moroxydine,3TMS,isomer #6	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	3268.9	Standard polar	33892256
Moroxydine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)N1CCOCC1)[Si](C)(C)C	1927.8	Semi standard non polar	33892256
Moroxydine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)N1CCOCC1)[Si](C)(C)C	1678.3	Standard non polar	33892256
Moroxydine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)N1CCOCC1)[Si](C)(C)C	3431.1	Standard polar	33892256
Moroxydine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C(=N)N1CCOCC1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.5	Semi standard non polar	33892256
Moroxydine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C(=N)N1CCOCC1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2006.2	Standard non polar	33892256
Moroxydine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C(=N)N1CCOCC1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2909.0	Standard polar	33892256
Moroxydine,4TMS,isomer #2	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N1CCOCC1	2075.9	Semi standard non polar	33892256
Moroxydine,4TMS,isomer #2	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N1CCOCC1	1764.2	Standard non polar	33892256
Moroxydine,4TMS,isomer #2	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N1CCOCC1	3239.2	Standard polar	33892256
Moroxydine,4TMS,isomer #3	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2056.4	Semi standard non polar	33892256
Moroxydine,4TMS,isomer #3	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2101.9	Standard non polar	33892256
Moroxydine,4TMS,isomer #3	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2998.6	Standard polar	33892256
Moroxydine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N1CCOCC1)[Si](C)(C)C	1975.2	Semi standard non polar	33892256
Moroxydine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N1CCOCC1)[Si](C)(C)C	1759.8	Standard non polar	33892256
Moroxydine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N1CCOCC1)[Si](C)(C)C	2985.4	Standard polar	33892256
Moroxydine,5TMS,isomer #1	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2093.7	Semi standard non polar	33892256
Moroxydine,5TMS,isomer #1	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1911.7	Standard non polar	33892256
Moroxydine,5TMS,isomer #1	C[Si](C)(C)N=C(N1CCOCC1)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2627.1	Standard polar	33892256
Moroxydine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)N1CCOCC1	2371.5	Semi standard non polar	33892256
Moroxydine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)N1CCOCC1	2069.7	Standard non polar	33892256
Moroxydine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)N1CCOCC1	3937.1	Standard polar	33892256
Moroxydine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)N1CCOCC1	2226.9	Semi standard non polar	33892256
Moroxydine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)N1CCOCC1	1997.1	Standard non polar	33892256
Moroxydine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)N1CCOCC1	3840.0	Standard polar	33892256
Moroxydine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C(=N)N1CCOCC1	2256.8	Semi standard non polar	33892256
Moroxydine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C(=N)N1CCOCC1	2047.5	Standard non polar	33892256
Moroxydine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C(=N)N1CCOCC1	3778.6	Standard polar	33892256
Moroxydine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC(=N)N)N1CCOCC1	2245.3	Semi standard non polar	33892256
Moroxydine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC(=N)N)N1CCOCC1	1920.5	Standard non polar	33892256
Moroxydine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC(=N)N)N1CCOCC1	3999.3	Standard polar	33892256
Moroxydine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2564.0	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2338.1	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	3640.3	Standard polar	33892256
Moroxydine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N)N1CCOCC1)N[Si](C)(C)C(C)(C)C	2511.9	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N)N1CCOCC1)N[Si](C)(C)C(C)(C)C	2139.1	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N)N1CCOCC1)N[Si](C)(C)C(C)(C)C	3581.2	Standard polar	33892256
Moroxydine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2519.4	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2305.2	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	3419.7	Standard polar	33892256
Moroxydine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C(C)(C)C)N1CCOCC1	2521.9	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C(C)(C)C)N1CCOCC1	2210.1	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C(C)(C)C)N1CCOCC1	3573.8	Standard polar	33892256
Moroxydine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2411.5	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2180.3	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	3586.1	Standard polar	33892256
Moroxydine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)N1CCOCC1	2386.9	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)N1CCOCC1	1973.7	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)N1CCOCC1	3728.7	Standard polar	33892256
Moroxydine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N)[Si](C)(C)C(C)(C)C	2390.9	Semi standard non polar	33892256
Moroxydine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N)[Si](C)(C)C(C)(C)C	2176.4	Standard non polar	33892256
Moroxydine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N)[Si](C)(C)C(C)(C)C	3576.6	Standard polar	33892256
Moroxydine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC(=N)N1CCOCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2726.4	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC(=N)N1CCOCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2395.2	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC(=N)N1CCOCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.4	Standard polar	33892256
Moroxydine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)N1CCOCC1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2688.3	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)N1CCOCC1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2604.8	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)N1CCOCC1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.1	Standard polar	33892256
Moroxydine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCOCC1	2700.8	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCOCC1	2552.8	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCOCC1	3397.8	Standard polar	33892256
Moroxydine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2652.5	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	2360.5	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C	3214.8	Standard polar	33892256
Moroxydine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)N[Si](C)(C)C(C)(C)C	2636.9	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)N[Si](C)(C)C(C)(C)C	2137.3	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)N[Si](C)(C)C(C)(C)C	3416.5	Standard polar	33892256
Moroxydine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.6	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2478.6	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.6	Standard polar	33892256
Moroxydine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)[Si](C)(C)C(C)(C)C	2558.7	Semi standard non polar	33892256
Moroxydine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)[Si](C)(C)C(C)(C)C	2157.9	Standard non polar	33892256
Moroxydine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)[Si](C)(C)C(C)(C)C	3505.5	Standard polar	33892256
Moroxydine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.0	Semi standard non polar	33892256
Moroxydine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2666.6	Standard non polar	33892256
Moroxydine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C(=N)N1CCOCC1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.4	Standard polar	33892256
Moroxydine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCOCC1	2854.2	Semi standard non polar	33892256
Moroxydine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCOCC1	2418.0	Standard non polar	33892256
Moroxydine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCOCC1	3242.4	Standard polar	33892256
Moroxydine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.9	Semi standard non polar	33892256
Moroxydine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2812.6	Standard non polar	33892256
Moroxydine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.6	Standard polar	33892256
Moroxydine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)[Si](C)(C)C(C)(C)C	2771.9	Semi standard non polar	33892256
Moroxydine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)[Si](C)(C)C(C)(C)C	2379.0	Standard non polar	33892256
Moroxydine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N1CCOCC1)[Si](C)(C)C(C)(C)C	3062.4	Standard polar	33892256
Moroxydine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.4	Semi standard non polar	33892256
Moroxydine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.3	Standard non polar	33892256
Moroxydine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N1CCOCC1)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moroxydine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9500000000-24254c5bb53323edef5a	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moroxydine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moroxydine LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-004f60fe21c1349c00bc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moroxydine LC-ESI-QTOF , positive-QTOF	splash10-03di-0900000000-6f3ad90ed45ff0426cb3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moroxydine LC-ESI-QTOF , positive-QTOF	splash10-03di-0900000000-af624a42fcd18dce6156	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moroxydine 40V, Positive-QTOF	splash10-03di-0900000000-af624a42fcd18dce6156	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moroxydine 10V, Positive-QTOF	splash10-00di-0900000000-8342350bf4f5c06d1bbd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moroxydine 20V, Positive-QTOF	splash10-03di-0900000000-6f3ad90ed45ff0426cb3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 10V, Positive-QTOF	splash10-00di-1900000000-5b6d3001979d30b7c44b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 20V, Positive-QTOF	splash10-001i-2900000000-74240645be885df24cf7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 40V, Positive-QTOF	splash10-03di-9100000000-f42a2a600bafedc1aa13	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 10V, Negative-QTOF	splash10-00b9-4900000000-a5c1b688faaa0f8fa322	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 20V, Negative-QTOF	splash10-002r-9700000000-3ec8d9e12bc24f2a3d4d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 40V, Negative-QTOF	splash10-052f-9100000000-dfca22b19f4579b481e8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 10V, Negative-QTOF	splash10-00bc-4900000000-b72f8dfa35cddae94fcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 20V, Negative-QTOF	splash10-03di-5900000000-3234c087167d73a9d20c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moroxydine 40V, Negative-QTOF	splash10-0006-9000000000-cff2e0f7074e49131a61	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 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	¹³C NMR Spectrum (1D, 300 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	¹H NMR Spectrum (1D, 400 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	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	¹³C NMR Spectrum (1D, 600 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, 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	¹³C NMR Spectrum (1D, 900 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

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

DB13597

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moroxydine

METLIN ID

Not Available

PubChem Compound

71655

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 Moroxydine (HMDB0254889)

MOL for HMDB0254889 (Moroxydine)

3D MOL for HMDB0254889 (Moroxydine)

3D SDF for HMDB0254889 (Moroxydine)

3D-SDF for HMDB0254889 (Moroxydine)

PDB for HMDB0254889 (Moroxydine)

3D PDB for HMDB0254889 (Moroxydine)

SMILES for HMDB0254889 (Moroxydine)

INCHI for HMDB0254889 (Moroxydine)

Structure for HMDB0254889 (Moroxydine)

3D Structure for HMDB0254889 (Moroxydine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra