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Showing metabocard for Ammelide (HMDB0248340)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:37:06 UTC
Update Date2021-09-26 22:58:34 UTC
HMDB IDHMDB0248340
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmmelide
Descriptionammelide, also known as ammelide copper, belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. ammelide exists in all living organisms, ranging from bacteria to humans. ammelide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on ammelide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ammelide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ammelide 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 HMDB0248340 (Ammelide)

 
  Mrv1533006041520252D          
 
  9  9  0  0  0  0            999 V2000
   17.7064  -10.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9930  -11.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7064   -9.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4233  -11.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2761  -10.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9930   -9.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2761   -9.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5626  -11.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9963   -8.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0248340 (Ammelide)

HMDB0248340
     RDKit          3D
Ammelide
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5264   -0.2990    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.1231   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.0736   -0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    1.2175   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    2.4908   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.1116   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -1.1062   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.2301   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -1.2139   -0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.3144    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.0642   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    3.1010    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -2.2724    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0248340 (Ammelide)

 
  Mrv1533006041520252D          
 
  9  9  0  0  0  0            999 V2000
   17.7064  -10.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9930  -11.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7064   -9.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4233  -11.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2761  -10.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9930   -9.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2761   -9.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5626  -11.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9963   -8.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248340

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(O)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)

> <INCHI_KEY>
YSKUZVBSHIWEFK-UHFFFAOYSA-N

> <FORMULA>
C3H4N4O2

> <MOLECULAR_WEIGHT>
128.091

> <EXACT_MASS>
128.033425385

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.45265981451524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1,3,5-triazine-2,4-diol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
0.45603348566666657

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.329504829183552

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.938554841107006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1016573975052255

> <JCHEM_POLAR_SURFACE_AREA>
105.15

> <JCHEM_REFRACTIVITY>
31.021799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammelide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248340 (Ammelide)

HMDB0248340
     RDKit          3D
Ammelide
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5264   -0.2990    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.1231   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.0736   -0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    1.2175   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    2.4908   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.1116   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -1.1062   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.2301   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -1.2139   -0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.3144    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.0642   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    3.1010    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -2.2724    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0248340 (Ammelide)

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      33.052 -20.176   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      31.720 -20.938   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      33.052 -18.633   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      34.390 -20.938   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      30.382 -20.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.720 -17.859   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      30.382 -18.633   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      29.050 -20.938   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.726 -16.322   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7    8                                                  
CONECT    6    3    9    7                                                  
CONECT    7    5    6                                                       
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0248340 (Ammelide)

COMPND    HMDB0248340
HETATM    1  N1  UNL     1       2.526  -0.299   0.056  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.100  -0.123  -0.046  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.536   1.074  -0.140  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.796   1.218  -0.235  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.391   2.491  -0.335  1.00  0.00           O  
HETATM    6  N3  UNL     1      -1.560   0.112  -0.232  1.00  0.00           N  
HETATM    7  C3  UNL     1      -1.007  -1.106  -0.137  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.853  -2.230  -0.138  1.00  0.00           O  
HETATM    9  N4  UNL     1       0.315  -1.214  -0.045  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.126   0.314   0.642  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.994  -1.064  -0.469  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.458   3.101   0.479  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.531  -2.272   0.600  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   12
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   13
END
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SMILES for HMDB0248340 (Ammelide)

NC1=NC(O)=NC(O)=N1
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INCHI for HMDB0248340 (Ammelide)

InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dihydroxy-6-amino-1,3,5-triazineChEBI
6-Amino-1,3,5-triazine-2,4(1H,3H)-dioneMeSH
Ammelide copperMeSH
Chemical FormulaC3H4N4O2
Average Molecular Weight128.091
Monoisotopic Molecular Weight128.033425385
IUPAC Name6-amino-1,3,5-triazine-2,4-diol
Traditional Nameammelide
CAS Registry NumberNot Available
SMILES
NC1=NC(O)=NC(O)=N1
InChI Identifier
InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
InChI KeyYSKUZVBSHIWEFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassTriazinones
Direct ParentTriazinones
Alternative Parents
Substituents
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Triazinone
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-0.78ALOGPS
logP0.46ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)13.94ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.15 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.02 m³·mol⁻¹ChemAxon
Polarizability10.45 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]+125.24830932474
DeepCCS[M-H]-121.63430932474
DeepCCS[M-2H]-159.13230932474
DeepCCS[M+Na]+134.12830932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-119.332859911
AllCCS[M+Na-2H]-121.532859911
AllCCS[M+HCOO]-124.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmmelideNC1=NC(O)=NC(O)=N13070.0Standard polar33892256
AmmelideNC1=NC(O)=NC(O)=N11794.9Standard non polar33892256
AmmelideNC1=NC(O)=NC(O)=N11460.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ammelide,3TMS,isomer #1C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=N11695.8Semi standard non polar33892256
Ammelide,3TMS,isomer #1C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=N11674.1Standard non polar33892256
Ammelide,3TMS,isomer #1C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=N12426.4Standard polar33892256
Ammelide,3TMS,isomer #2C[Si](C)(C)OC1=NC(O)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N11809.3Semi standard non polar33892256
Ammelide,3TMS,isomer #2C[Si](C)(C)OC1=NC(O)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N11774.2Standard non polar33892256
Ammelide,3TMS,isomer #2C[Si](C)(C)OC1=NC(O)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N12180.6Standard polar33892256
Ammelide,4TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N11777.8Semi standard non polar33892256
Ammelide,4TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N11763.3Standard non polar33892256
Ammelide,4TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N12121.7Standard polar33892256
Ammelide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N12268.3Semi standard non polar33892256
Ammelide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N12261.1Standard non polar33892256
Ammelide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N12602.2Standard polar33892256
Ammelide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12311.9Semi standard non polar33892256
Ammelide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12404.9Standard non polar33892256
Ammelide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12412.2Standard polar33892256
Ammelide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12505.6Semi standard non polar33892256
Ammelide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12532.2Standard non polar33892256
Ammelide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12482.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-3900000000-5f149a3790f81192316b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ammelide GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 90V, Negative-QTOFsplash10-001i-9000000000-1993779e2821445f8a482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 90V, Positive-QTOFsplash10-00kr-9000000000-7703416c3147ce482d532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 150V, Negative-QTOFsplash10-014i-9000000000-78276eaf7df5fb277f692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 60V, Negative-QTOFsplash10-001i-9100000000-3629ae871a471bd0f7992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 75V, Negative-QTOFsplash10-001i-9000000000-283ed6dd587d19c887222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 45V, Negative-QTOFsplash10-001i-9300000000-e2e52dfeb687276c32e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 30V, Negative-QTOFsplash10-003r-9400000000-4691d500a88426570b482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 60V, Positive-QTOFsplash10-000i-9200000000-dd4def08bde4f1f75f2d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 15V, Positive-QTOFsplash10-004r-6900000000-44824b3b4fe73edac6102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 45V, Positive-QTOFsplash10-002r-9700000000-c6b82aa36b133db6ae962021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 30V, Positive-QTOFsplash10-004r-6900000000-4515abd189af39c94e142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 120V, Positive-QTOFsplash10-014i-9000000000-7d2fd69743056c7c77052021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 150V, Positive-QTOFsplash10-014i-9000000000-45f2f51ffb68b7064f272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 90V, Positive-QTOFsplash10-00kr-9000000000-1ccc0e299f327e6c08032021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 75V, Positive-QTOFsplash10-000i-9000000000-9b4edb5d8bbcb0ddb62a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 15V, Negative-QTOFsplash10-001i-9400000000-1d08264866de6faa79a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ammelide 180V, Positive-QTOFsplash10-014i-9000000000-855e745b257d4bccf2392021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 10V, Positive-QTOFsplash10-004i-0900000000-8840865b0e8a954f19b72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 20V, Positive-QTOFsplash10-004r-9800000000-87b249e1b82aa2f251ed2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 40V, Positive-QTOFsplash10-0006-9000000000-0c269fa7a3e80dcf61e52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 10V, Negative-QTOFsplash10-001l-9000000000-472522a5fd51ac8e3b722019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 20V, Negative-QTOFsplash10-0006-9000000000-1f73d11d760faae3c1752019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 40V, Negative-QTOFsplash10-0006-9000000000-9bfb1d40e797749340e32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 10V, Positive-QTOFsplash10-004i-1900000000-7d435f228c57cc447d4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ammelide 20V, Positive-QTOFsplash10-000f-9100000000-a37658a0081fa06f47102021-10-12Wishart 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 ID12064
KEGG Compound IDC08734
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmelide
METLIN IDNot Available
PubChem Compound12584
PDB IDNot Available
ChEBI ID28134
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 ]