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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:19:56 UTC

Update Date

2021-09-26 23:07:57 UTC

HMDB ID

HMDB0254146

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lodoxamide

Description

Lodoxamide, also known as alomide or lodoxamide ethyl, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. It is marketed under the tradename Alomide in the UK. Like cromoglicic acid it acts as a mast cell stabilizer. In 2014 lodoxamide and bufrolin were found to be potent agonists at the G protein-coupled receptor 35, an orphan receptor believed to play a role in inflammatory processes, pain and the development of stomach cancer. Lodoxamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Lodoxamide is an antiallergic pharmaceutical drug. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lodoxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lodoxamide 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


  Mrv1572009211512382D          

 21 21  0  0  0  0            999 V2000
    5.6873   -5.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -4.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -4.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -4.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -4.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254146

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
RVGLGHVJXCETIO-UHFFFAOYSA-N

> <FORMULA>
C11H6ClN3O6

> <MOLECULAR_WEIGHT>
311.63

> <EXACT_MASS>
310.9945126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.52238960071597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8279957053333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.400232534177916

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.7248968911525155

> <JCHEM_PKA_STRONGEST_BASIC>
0.7335408258836061

> <JCHEM_POLAR_SURFACE_AREA>
156.58999999999997

> <JCHEM_REFRACTIVITY>
69.90020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lodoxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-SEP-15         0                                  
HETATM    1 Cl   UNK     0      10.616 -10.100   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0      14.612  -6.183   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.633  -6.183   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.913 -10.100   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.294  -7.803   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.319 -10.100   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.018  -7.803   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.298  -8.560   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       7.934  -8.560   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.616  -2.347   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.616  -8.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.917  -7.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.315  -7.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.616  -5.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.917  -6.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.315  -6.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.612  -7.803   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.633  -7.803   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.616  -3.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.913  -8.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.319  -8.493   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   21                                                            
CONECT    8   12   17                                                       
CONECT    9   13   18                                                       
CONECT   10   19                                                            
CONECT   11    1   12   13                                                  
CONECT   12    8   11   15                                                  
CONECT   13    9   11   16                                                  
CONECT   14   15   16   19                                                  
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
CONECT   17    2    8   20                                                  
CONECT   18    3    9   21                                                  
CONECT   19   10   14                                                       
CONECT   20    4    5   17                                                  
CONECT   21    6    7   18                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0254146
HETATM    1  N1  UNL     1       1.190   2.568   3.673  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.906   1.928   2.768  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.551   1.135   1.608  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.788   0.932   1.295  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.171   0.189   0.207  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.509  -0.034  -0.133  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.661   0.421   0.518  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.702   1.119   1.535  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.981   0.046  -0.046  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.046  -0.672  -1.093  1.00  0.00           O  
HETATM   11  O3  UNL     1      -6.143   0.461   0.547  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.146  -0.336  -0.548  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -0.558  -1.295  -1.952  1.00  0.00          CL  
HETATM   14  C8  UNL     1       1.208  -0.154  -0.266  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.172  -0.742  -1.114  1.00  0.00           N  
HETATM   16  C9  UNL     1       3.555  -0.652  -0.965  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.133  -0.021  -0.038  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.426  -1.336  -1.954  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.871  -1.964  -2.876  1.00  0.00           O  
HETATM   20  O6  UNL     1       5.787  -1.240  -1.797  1.00  0.00           O  
HETATM   21  C11 UNL     1       1.550   0.590   0.824  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.560   1.375   1.933  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.649  -0.637  -1.015  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.009  -0.017   0.587  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.843  -1.317  -1.957  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.160  -1.138  -0.871  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.571   0.793   1.131  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   12   12
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   14
CONECT   14   15   21   21
CONECT   15   16   25
CONECT   16   17   17   18
CONECT   18   19   19   20
CONECT   20   26
CONECT   21   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alomide	Kegg
Diethyl N,n'-(2-chloro-5-cyano-m-phenylene)dioxamate	MeSH
Lodoxamide ethyl	MeSH
{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formate	Generator

Chemical Formula

C₁₁H₆ClN₃O₆

Average Molecular Weight

311.63

Monoisotopic Molecular Weight

310.9945126

IUPAC Name

{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid

Traditional Name

lodoxamide

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N

InChI Identifier

InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)

InChI Key

RVGLGHVJXCETIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Anilide
Benzonitrile
N-arylamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carbonitrile
Nitrile
Organochloride
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
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	0.72	ALOGPS
logP	0.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-6.7	ChemAxon
pKa (Strongest Basic)	0.73	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.9 m³·mol⁻¹	ChemAxon
Polarizability	26.52 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]+	162.731	30932474
DeepCCS	[M-H]-	160.373	30932474
DeepCCS	[M-2H]-	193.973	30932474
DeepCCS	[M+Na]+	169.201	30932474
AllCCS	[M+H]+	162.5	32859911
AllCCS	[M+H-H2O]+	159.4	32859911
AllCCS	[M+NH4]+	165.4	32859911
AllCCS	[M+Na]+	166.3	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lodoxamide	OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N	3762.6	Standard polar	33892256
Lodoxamide	OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N	2172.8	Standard non polar	33892256
Lodoxamide	OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N	3025.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lodoxamide,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NC1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1Cl	2715.7	Semi standard non polar	33892256
Lodoxamide,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NC1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1Cl	2583.0	Standard non polar	33892256
Lodoxamide,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NC1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1Cl	3834.0	Standard polar	33892256
Lodoxamide,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O)[Si](C)(C)C)=C1Cl)[Si](C)(C)C	2608.5	Semi standard non polar	33892256
Lodoxamide,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O)[Si](C)(C)C)=C1Cl)[Si](C)(C)C	2584.2	Standard non polar	33892256
Lodoxamide,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O)[Si](C)(C)C)=C1Cl)[Si](C)(C)C	3682.2	Standard polar	33892256
Lodoxamide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1Cl)[Si](C)(C)C	2637.8	Semi standard non polar	33892256
Lodoxamide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1Cl)[Si](C)(C)C	2593.1	Standard non polar	33892256
Lodoxamide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1Cl)[Si](C)(C)C	3353.8	Standard polar	33892256
Lodoxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1Cl	3430.0	Semi standard non polar	33892256
Lodoxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1Cl	3201.7	Standard non polar	33892256
Lodoxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1Cl	3886.5	Standard polar	33892256
Lodoxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)=C1Cl)[Si](C)(C)C(C)(C)C	3332.3	Semi standard non polar	33892256
Lodoxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)=C1Cl)[Si](C)(C)C(C)(C)C	3226.1	Standard non polar	33892256
Lodoxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)=C1Cl)[Si](C)(C)C(C)(C)C	3776.9	Standard polar	33892256
Lodoxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1Cl)[Si](C)(C)C(C)(C)C	3507.8	Semi standard non polar	33892256
Lodoxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1Cl)[Si](C)(C)C(C)(C)C	3385.1	Standard non polar	33892256
Lodoxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C1=CC(C#N)=CC(N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1Cl)[Si](C)(C)C(C)(C)C	3625.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9381000000-89026fcdf0dbeae86f2f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lodoxamide 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 - Lodoxamide 10V, Positive-QTOF	splash10-03di-0019000000-c898c8550566f192349e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 20V, Positive-QTOF	splash10-03xr-2089000000-21ac75e7499c8701f432	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 40V, Positive-QTOF	splash10-00dl-6490000000-4876ae79df6c98fc5289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 10V, Negative-QTOF	splash10-0a4i-1019000000-76594d6a809eef8750fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 20V, Negative-QTOF	splash10-0a4i-5069000000-4b022e277de6e3c246f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 40V, Negative-QTOF	splash10-0006-9010000000-a23fd7c2e129e6aad422	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 10V, Positive-QTOF	splash10-03di-0029000000-f4c208cf9e3e785926b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 20V, Positive-QTOF	splash10-00xu-0491000000-fa4b34415c8eaf378b80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 40V, Positive-QTOF	splash10-014i-0910000000-3dbe20b49441e13f83ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 10V, Negative-QTOF	splash10-01b9-0090000000-93f6e059a547d6fa5e0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 20V, Negative-QTOF	splash10-014i-0090000000-7e6186f9901dd5eaaf08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lodoxamide 40V, Negative-QTOF	splash10-01bc-1490000000-8c6feceaf5e252489120	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

DB06794

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lodoxamide

METLIN ID

Not Available

PubChem Compound

44564

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 Lodoxamide (HMDB0254146)

MOL for HMDB0254146 (Lodoxamide)

3D MOL for HMDB0254146 (Lodoxamide)

3D SDF for HMDB0254146 (Lodoxamide)

3D-SDF for HMDB0254146 (Lodoxamide)

PDB for HMDB0254146 (Lodoxamide)

3D PDB for HMDB0254146 (Lodoxamide)

SMILES for HMDB0254146 (Lodoxamide)

INCHI for HMDB0254146 (Lodoxamide)

Structure for HMDB0254146 (Lodoxamide)

3D Structure for HMDB0254146 (Lodoxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra