Hmdb loader

Showing metabocard for Iminodiacetic acid (HMDB0011753)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-17 13:28:50 UTC
Update Date2023-02-21 17:17:36 UTC
HMDB IDHMDB0011753
Secondary Accession Numbers
  • HMDB11753
Metabolite Identification
Common NameIminodiacetic acid
DescriptionIminodiacetic acid (IDA) is a dicarboxylic acid amine. It is a strongly acidic compound that is very water soluble. It naturally exists as a white powder. IDA is food by-product or intermediate produced via the reaction of glycine with acrylamide through the heating, baking or frying of carbohydrate-rich foods such as potatoes (PMID: 25212154 ). Acrylamide is typically produced through a Maillard reaction (a heating reaction) of asparagine and various reducing sugars in plant-derived foods (PMID: 12368844 ). Concentrations of IDA are reduced in the plasma of individuals with autism (PMID: 33087514 ) and elevated in individuals with acute respiratory distress syndrome (ARDS) (PMID: 30779905 ). In addition to its role in metabolism, IDA has many industrial applications or roles. For instance, it is an important intermediate in the manufacture the herbicide glyphosate. IDA is also used in capillary electrophoresis for modulating peptide mobility and can be used as a precursor for the manufacture of the indicator xylenol orange. The iminodiacetate anion can act as a tridentate ligand to form a metal complex with two, fused, five membered chelate rings. The proton on the nitrogen atom can be replaced by a carbon atom of a polymer to create an ion-exchange resin, such as chelex 100. Iminodiacetic acid is used in HIDA (hepatobiliary iminodiacetic acid) scans or cholescintigraphy scans, that employ the radionuclide Technetium 99m, to diagnose several diseases in the liver, gallbladder and bile duct.
Structure
Data?1676999856
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011753 (Iminodiacetic acid)


  Mrv0541 02241201532D          

  9  8  0  0  0  0            999 V2000
   11.7612   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -6.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467   -7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4757   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902   -7.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191   -6.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3336   -7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011753 (Iminodiacetic acid)

HMDB0011753
     RDKit          3D
Iminodiacetic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.6829    1.1302   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.0277   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -1.0811   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.2610    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.9248    0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.6515    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.0439   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.3327   -1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.4234   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.2745    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -0.6928    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.0219   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.5902   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0162    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.5832    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.7372    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  9 16  1  0
M  END
Download

3D SDF for HMDB0011753 (Iminodiacetic acid)


  Mrv0541 02241201532D          

  9  8  0  0  0  0            999 V2000
   11.7612   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -6.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467   -7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4757   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902   -7.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191   -6.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3336   -7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011753

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
NBZBKCUXIYYUSX-UHFFFAOYSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.1027

> <EXACT_MASS>
133.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.626095003093472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-4.06804657078968

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.895899041436653

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.122315742053777

> <JCHEM_PKA_STRONGEST_BASIC>
8.797441854574897

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
26.8626

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iminodiacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011753 (Iminodiacetic acid)

HMDB0011753
     RDKit          3D
Iminodiacetic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.6829    1.1302   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.0277   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -1.0811   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.2610    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.9248    0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.6515    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.0439   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.3327   -1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.4234   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.2745    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -0.6928    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.0219   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.5902   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0162    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.5832    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.7372    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  9 16  1  0
M  END
Download

PDB for HMDB0011753 (Iminodiacetic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      21.954 -13.911   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      21.954 -12.371   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      20.621 -14.681   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.288 -14.681   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      24.622 -13.911   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      27.289 -13.911   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.289 -12.371   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      28.623 -14.681   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.955 -14.681   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8    9                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0011753 (Iminodiacetic acid)

COMPND    HMDB0011753
HETATM    1  O1  UNL     1      -2.683   1.130  -0.369  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.281  -0.028  -0.117  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.161  -1.081  -0.261  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.900  -0.261   0.322  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.115   0.925   0.421  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.237   0.652   0.836  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.967  -0.044  -0.235  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.498  -0.333  -1.359  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.289  -0.423  -0.008  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.807  -1.275   0.505  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.957  -0.693   1.374  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.370  -1.022  -0.251  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.181   1.590  -0.351  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.208   0.016   1.772  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.745   1.583   1.166  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.511  -0.737   0.929  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6   13
CONECT    6    7   14   15
CONECT    7    8    8    9
CONECT    9   16
END
Download

SMILES for HMDB0011753 (Iminodiacetic acid)

OC(=O)CNCC(O)=O
Download

INCHI for HMDB0011753 (Iminodiacetic acid)

InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,2'-Azanediyldiacetic acidChEBI
2-[(Carboxymethyl)amino]acetic acidChEBI
Aminodiacetic acidChEBI
Bis(carboxymethyl)amineChEBI
DiglycineChEBI
DiglycocollChEBI
IDAChEBI
Iminobis(acetic acid)ChEBI
Iminodiethanoic acidChEBI
N-(Carboxymethyl)glycineChEBI
2,2'-AzanediyldiacetateGenerator
2-[(Carboxymethyl)amino]acetateGenerator
AminodiacetateGenerator
Iminobis(acetate)Generator
IminodiethanoateGenerator
IminodiacetateGenerator
Imidodiacetic acidMeSH
Iminodiacetic acid, disodium saltMeSH
Iminodiacetic acid, calcium salt (1:1)MeSH
Iminodiacetic acid, sodium saltMeSH
2,2'-Iminodiacetic acidChEBI
2,2'-IminodiacetateGenerator
N-(Carboxymethyl)- glycineHMDB
Iminodiacetic acidGenerator
Chemical FormulaC4H7NO4
Average Molecular Weight133.1027
Monoisotopic Molecular Weight133.037507717
IUPAC Name2-[(carboxymethyl)amino]acetic acid
Traditional Nameiminodiacetic acid
CAS Registry Number142-73-4
SMILES
OC(=O)CNCC(O)=O
InChI Identifier
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
InChI KeyNBZBKCUXIYYUSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point247.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point370.56 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility475800 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.840 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility36.9 g/LALOGPS
logP-2.5ALOGPS
logP-4.1ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)2.12ChemAxon
pKa (Strongest Basic)8.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability11.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.44731661259
DarkChem[M-H]-121.41331661259
DeepCCS[M+H]+126.46930932474
DeepCCS[M-H]-123.66130932474
DeepCCS[M-2H]-160.03630932474
DeepCCS[M+Na]+135.03130932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.57 minutes32390414
Predicted by Siyang on May 30, 20229.3636 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.63 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid364.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid544.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid355.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid43.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid232.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)796.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid604.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid754.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid318.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate723.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA407.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water375.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Iminodiacetic acidOC(=O)CNCC(O)=O2153.7Standard polar33892256
Iminodiacetic acidOC(=O)CNCC(O)=O1188.6Standard non polar33892256
Iminodiacetic acidOC(=O)CNCC(O)=O1395.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Iminodiacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CNCC(=O)O1404.7Semi standard non polar33892256
Iminodiacetic acid,1TMS,isomer #2C[Si](C)(C)N(CC(=O)O)CC(=O)O1440.6Semi standard non polar33892256
Iminodiacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CNCC(=O)O[Si](C)(C)C1468.1Semi standard non polar33892256
Iminodiacetic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(CC(=O)O)[Si](C)(C)C1544.1Semi standard non polar33892256
Iminodiacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1576.8Semi standard non polar33892256
Iminodiacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1550.3Standard non polar33892256
Iminodiacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1665.3Standard polar33892256
Iminodiacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCC(=O)O1675.8Semi standard non polar33892256
Iminodiacetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC(=O)O)CC(=O)O1709.9Semi standard non polar33892256
Iminodiacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNCC(=O)O[Si](C)(C)C(C)(C)C1922.2Semi standard non polar33892256
Iminodiacetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C1997.8Semi standard non polar33892256
Iminodiacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2212.3Semi standard non polar33892256
Iminodiacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2166.6Standard non polar33892256
Iminodiacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2081.7Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028424
KNApSAcK IDC00053341
Chemspider ID8557
KEGG Compound IDC19911
BioCyc IDCPD-10189
BiGG IDNot Available
Wikipedia LinkIminodiacetic_acid
METLIN IDNot Available
PubChem Compound8897
PDB IDNot Available
ChEBI ID24786
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1251231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Liu J, Chen F, Man Y, Dong J, Hu X: The pathways for the removal of acrylamide in model systems using glycine based on the identification of reaction products. Food Chem. 2011 Sep 15;128(2):442-9. doi: 10.1016/j.foodchem.2011.03.051. Epub 2011 Mar 12. [PubMed:25212154 ]
  2. Mottram DS, Wedzicha BL, Dodson AT: Acrylamide is formed in the Maillard reaction. Nature. 2002 Oct 3;419(6906):448-9. doi: 10.1038/419448a. [PubMed:12368844 ]
  3. Kang DW, Adams JB, Vargason T, Santiago M, Hahn J, Krajmalnik-Brown R: Distinct Fecal and Plasma Metabolites in Children with Autism Spectrum Disorders and Their Modulation after Microbiota Transfer Therapy. mSphere. 2020 Oct 21;5(5). pii: 5/5/e00314-20. doi: 10.1128/mSphere.00314-20. [PubMed:33087514 ]
  4. Lin S, Yue X, Wu H, Han TL, Zhu J, Wang C, Lei M, Zhang M, Liu Q, Xu F: Explore potential plasma biomarkers of acute respiratory distress syndrome (ARDS) using GC-MS metabolomics analysis. Clin Biochem. 2019 Apr;66:49-56. doi: 10.1016/j.clinbiochem.2019.02.009. Epub 2019 Feb 16. [PubMed:30779905 ]