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Showing metabocard for Allantoxanamide (HMDB0247204)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:12:57 UTC
Update Date2021-09-26 22:56:44 UTC
HMDB IDHMDB0247204
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllantoxanamide
DescriptionAllantoxanamide, also known as oxonamide, belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on Allantoxanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allantoxanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allantoxanamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247204 (Allantoxanamide)


  Mrv1652309112102132D          

 11 11  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0247204 (Allantoxanamide)

HMDB0247204
     RDKit          3D
Allantoxanamide
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.6752    0.2406   -0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.7964   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -1.9946   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.4824   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.4301    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.1357    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.0291    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.1423    0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.1250    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.3402    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.7909    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    0.1413   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.1410   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.3672    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    1.5798   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  8 14  1  0
 11 15  1  0
M  END
Download

3D SDF for HMDB0247204 (Allantoxanamide)


  Mrv1652309112102132D          

 11 11  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247204

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=NC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N4O3/c5-1(9)2-6-3(10)8-4(11)7-2/h(H2,5,9)(H2,6,7,8,10,11)

> <INCHI_KEY>
HJXJVORILFDIOT-UHFFFAOYSA-N

> <FORMULA>
C4H4N4O3

> <MOLECULAR_WEIGHT>
156.101

> <EXACT_MASS>
156.028340005

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.29438041205218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxamide

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.988056428333333

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.583082797333345

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.083150135366783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9479681419503567

> <JCHEM_POLAR_SURFACE_AREA>
113.64999999999999

> <JCHEM_REFRACTIVITY>
31.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dioxo-1,5-dihydro-1,3,5-triazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247204 (Allantoxanamide)

HMDB0247204
     RDKit          3D
Allantoxanamide
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.6752    0.2406   -0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.7964   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -1.9946   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.4824   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.4301    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.1357    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.0291    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.1423    0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.1250    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.3402    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.7909    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    0.1413   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.1410   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.3672    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    1.5798   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  8 14  1  0
 11 15  1  0
M  END
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PDB for HMDB0247204 (Allantoxanamide)

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    8    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1                                                       
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0247204 (Allantoxanamide)

COMPND    HMDB0247204
HETATM    1  N1  UNL     1      -2.675   0.241  -0.628  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.738  -0.796  -0.495  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.047  -1.995  -0.679  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.357  -0.482  -0.131  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.584  -1.430   0.010  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.853  -1.136   0.345  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.744  -2.029   0.479  1.00  0.00           O  
HETATM    8  N3  UNL     1       2.217   0.142   0.550  1.00  0.00           N  
HETATM    9  C4  UNL     1       1.297   1.125   0.416  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.630   2.340   0.607  1.00  0.00           O  
HETATM   11  N4  UNL     1       0.040   0.791   0.081  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.494   0.141  -1.289  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.629   1.141  -0.105  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.214   0.367   0.812  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.639   1.580  -0.012  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   14
CONECT    9   10   10   11
CONECT   11   15
END
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SMILES for HMDB0247204 (Allantoxanamide)

NC(=O)C1=NC(=O)NC(=O)N1
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INCHI for HMDB0247204 (Allantoxanamide)

InChI=1S/C4H4N4O3/c5-1(9)2-6-3(10)8-4(11)7-2/h(H2,5,9)(H2,6,7,8,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dihydroxy-6-carboxamide-1,3,5-triazineHMDB
OxonamideHMDB
Chemical FormulaC4H4N4O3
Average Molecular Weight156.101
Monoisotopic Molecular Weight156.028340005
IUPAC Name4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxamide
Traditional Name4,6-dioxo-1,5-dihydro-1,3,5-triazine-2-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=NC(=O)NC(=O)N1
InChI Identifier
InChI=1S/C4H4N4O3/c5-1(9)2-6-3(10)8-4(11)7-2/h(H2,5,9)(H2,6,7,8,10,11)
InChI KeyHJXJVORILFDIOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct Parent2-heteroaryl carboxamides
Alternative Parents
Substituents
  • 2-heteroaryl carboxamide
  • Triazinone
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Primary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.7ALOGPS
logP-2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)5.08ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.65 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.53 m³·mol⁻¹ChemAxon
Polarizability12.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.48530932474
DeepCCS[M-H]-127.11930932474
DeepCCS[M-2H]-164.22430932474
DeepCCS[M+Na]+139.42330932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.532859911
AllCCS[M+Na]+139.632859911
AllCCS[M-H]-125.332859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AllantoxanamideNC(=O)C1=NC(=O)NC(=O)N12627.6Standard polar33892256
AllantoxanamideNC(=O)C1=NC(=O)NC(=O)N11527.5Standard non polar33892256
AllantoxanamideNC(=O)C1=NC(=O)NC(=O)N11936.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allantoxanamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]11782.9Semi standard non polar33892256
Allantoxanamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]11847.3Standard non polar33892256
Allantoxanamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]13331.1Standard polar33892256
Allantoxanamide,1TMS,isomer #2C[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O1789.3Semi standard non polar33892256
Allantoxanamide,1TMS,isomer #2C[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O1888.8Standard non polar33892256
Allantoxanamide,1TMS,isomer #2C[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O3414.0Standard polar33892256
Allantoxanamide,1TMS,isomer #3C[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O1758.9Semi standard non polar33892256
Allantoxanamide,1TMS,isomer #3C[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O1795.6Standard non polar33892256
Allantoxanamide,1TMS,isomer #3C[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O3244.2Standard polar33892256
Allantoxanamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C1833.4Semi standard non polar33892256
Allantoxanamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C1969.9Standard non polar33892256
Allantoxanamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C2898.8Standard polar33892256
Allantoxanamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]11863.2Semi standard non polar33892256
Allantoxanamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]12054.3Standard non polar33892256
Allantoxanamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]13107.0Standard polar33892256
Allantoxanamide,2TMS,isomer #3C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C1815.6Semi standard non polar33892256
Allantoxanamide,2TMS,isomer #3C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C2023.6Standard non polar33892256
Allantoxanamide,2TMS,isomer #3C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C2942.1Standard polar33892256
Allantoxanamide,2TMS,isomer #4C[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C)C1=O1827.7Semi standard non polar33892256
Allantoxanamide,2TMS,isomer #4C[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C)C1=O1937.6Standard non polar33892256
Allantoxanamide,2TMS,isomer #4C[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C)C1=O2991.5Standard polar33892256
Allantoxanamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C1899.5Semi standard non polar33892256
Allantoxanamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C2111.0Standard non polar33892256
Allantoxanamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C2460.8Standard polar33892256
Allantoxanamide,3TMS,isomer #2C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C1910.7Semi standard non polar33892256
Allantoxanamide,3TMS,isomer #2C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C2085.0Standard non polar33892256
Allantoxanamide,3TMS,isomer #2C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C2426.8Standard polar33892256
Allantoxanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C1892.9Semi standard non polar33892256
Allantoxanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C2083.3Standard non polar33892256
Allantoxanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C2714.3Standard polar33892256
Allantoxanamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2018.2Semi standard non polar33892256
Allantoxanamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2162.5Standard non polar33892256
Allantoxanamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2221.4Standard polar33892256
Allantoxanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]12014.3Semi standard non polar33892256
Allantoxanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]12077.7Standard non polar33892256
Allantoxanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]13383.9Standard polar33892256
Allantoxanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O2003.2Semi standard non polar33892256
Allantoxanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O2086.0Standard non polar33892256
Allantoxanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O3378.5Standard polar33892256
Allantoxanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O2024.5Semi standard non polar33892256
Allantoxanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O2045.4Standard non polar33892256
Allantoxanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O3230.3Standard polar33892256
Allantoxanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C2233.1Semi standard non polar33892256
Allantoxanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C2380.9Standard non polar33892256
Allantoxanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C2900.3Standard polar33892256
Allantoxanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12253.0Semi standard non polar33892256
Allantoxanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12407.9Standard non polar33892256
Allantoxanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]13131.3Standard polar33892256
Allantoxanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2254.9Semi standard non polar33892256
Allantoxanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2404.1Standard non polar33892256
Allantoxanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2950.8Standard polar33892256
Allantoxanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2265.6Semi standard non polar33892256
Allantoxanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2367.9Standard non polar33892256
Allantoxanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2972.1Standard polar33892256
Allantoxanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2500.1Semi standard non polar33892256
Allantoxanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2670.8Standard non polar33892256
Allantoxanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2641.8Standard polar33892256
Allantoxanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2533.8Semi standard non polar33892256
Allantoxanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2667.8Standard non polar33892256
Allantoxanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2614.6Standard polar33892256
Allantoxanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2481.2Semi standard non polar33892256
Allantoxanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2647.6Standard non polar33892256
Allantoxanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2842.4Standard polar33892256
Allantoxanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2786.6Semi standard non polar33892256
Allantoxanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.0Standard non polar33892256
Allantoxanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allantoxanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rf-4900000000-3a6e195fd79f9f2d5efe2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoxanamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoxanamide 10V, Positive-QTOFsplash10-0a4l-0900000000-41ae822637ba804a49d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoxanamide 20V, Positive-QTOFsplash10-06r6-3900000000-1bd05555c912ca55aee52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoxanamide 40V, Positive-QTOFsplash10-014l-9000000000-6b7dfde56fb6c6c121952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoxanamide 10V, Negative-QTOFsplash10-08fr-1900000000-435849abbc84dce863802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoxanamide 20V, Negative-QTOFsplash10-0006-9200000000-10c0d0401f63c3ac0aa72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoxanamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID163624
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound188244
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]