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Showing metabocard for Aminomethylphosphonic acid (HMDB0240707)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:54:53 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240707
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminomethylphosphonic acid
DescriptionAminomethylphosphonic acid, also known as AMPA, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review a significant number of articles have been published on Aminomethylphosphonic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240707 (Aminomethylphosphonic acid)


  Mrv0541 05041409332D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
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3D MOL for HMDB0240707 (Aminomethylphosphonic acid)

HMDB0240707
     RDKit          3D
Aminomethylphosphonic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.8014   -0.1488   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.7401   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.0340    0.5728 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0100   -0.6619    1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.6177    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.2731   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.2413   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.2637    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.5355   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.8429   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.1387   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.0252   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0240707 (Aminomethylphosphonic acid)


  Mrv0541 05041409332D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240707

> <DATABASE_NAME>
hmdb

> <SMILES>
NCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)

> <INCHI_KEY>
MGRVRXRGTBOSHW-UHFFFAOYSA-N

> <FORMULA>
CH6NO3P

> <MOLECULAR_WEIGHT>
111.037

> <EXACT_MASS>
111.008529575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.171006002969706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(aminomethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-2.8459505996367183

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.967705044005558

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.19772765640053525

> <JCHEM_PKA_STRONGEST_BASIC>
9.94378304934508

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
20.4955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminomethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0240707 (Aminomethylphosphonic acid)

HMDB0240707
     RDKit          3D
Aminomethylphosphonic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.8014   -0.1488   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.7401   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.0340    0.5728 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0100   -0.6619    1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.6177    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.2731   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.2413   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.2637    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.5355   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.8429   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.1387   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.0252   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0240707 (Aminomethylphosphonic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    6                                                       
CONECT    2    1                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    6                                                            
CONECT    6    1    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0240707 (Aminomethylphosphonic acid)

COMPND    HMDB0240707
HETATM    1  N1  UNL     1      -1.801  -0.149  -0.005  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.562  -0.740  -0.331  1.00  0.00           C  
HETATM    3  P1  UNL     1       0.848  -0.034   0.573  1.00  0.00           P  
HETATM    4  O1  UNL     1       1.010  -0.662   1.936  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.608   1.618   0.805  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.302  -0.273  -0.274  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.354   0.241  -0.774  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.909   0.264   0.914  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.342  -0.535  -1.417  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.635  -1.843  -0.191  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.608   2.139  -0.017  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.228  -0.025  -1.218  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4    4    5    6
CONECT    5   11
CONECT    6   12
END
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SMILES for HMDB0240707 (Aminomethylphosphonic acid)

NCP(O)(O)=O
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INCHI for HMDB0240707 (Aminomethylphosphonic acid)

InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Aminomethylphosphonic acidChEBI
AMPAChEBI
AminomethylphosphonateKegg
1-AminomethylphosphonateGenerator
(Aminomethyl)phosphonateHMDB
1-Aminomethylphosphonic acid, calcium saltHMDB
1-Aminomethylphosphonic acid, disodium saltHMDB
1-Aminomethylphosphonic acid, sulfate (2:1)HMDB
1-Aminomethylphosphonic acid, ammonium saltHMDB
1-Aminomethylphosphonic acid, magnesium saltHMDB
1-Aminomethylphosphonic acid, potassium saltHMDB
AMePHMDB
1-Aminomethylphosphonic acid, hydrochlorideHMDB
1-Aminomethylphosphonic acid, monosulfateHMDB
1-Aminomethylphosphonic acid, sodium saltHMDB
Aminomethylphosphonic acidGenerator
Chemical FormulaCH6NO3P
Average Molecular Weight111.037
Monoisotopic Molecular Weight111.008529575
IUPAC Name(aminomethyl)phosphonic acid
Traditional Nameaminomethylphosphonic acid
CAS Registry NumberNot Available
SMILES
NCP(O)(O)=O
InChI Identifier
InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
InChI KeyMGRVRXRGTBOSHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-1.6ALOGPS
logP-2.8ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)-0.2ChemAxon
pKa (Strongest Basic)9.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.5 m³·mol⁻¹ChemAxon
Polarizability8.17 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
DeepCCS[M+H]+123.9430932474
DeepCCS[M-H]-121.21130932474
DeepCCS[M-2H]-157.58630932474
DeepCCS[M+Na]+132.08630932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-136.332859911

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, 2022.0.14 minutes32390414
Predicted by Siyang on May 30, 20228.0023 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.16 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid467.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid364.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid60.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid262.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid150.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid268.7 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 Acid240.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)871.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid583.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid620.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid379.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate786.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA526.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water432.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminomethylphosphonic acidNCP(O)(O)=O2092.5Standard polar33892256
Aminomethylphosphonic acidNCP(O)(O)=O1209.5Standard non polar33892256
Aminomethylphosphonic acidNCP(O)(O)=O1386.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminomethylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN1289.3Semi standard non polar33892256
Aminomethylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN1209.7Standard non polar33892256
Aminomethylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN2172.4Standard polar33892256
Aminomethylphosphonic acid,1TMS,isomer #2C[Si](C)(C)NCP(=O)(O)O1411.8Semi standard non polar33892256
Aminomethylphosphonic acid,1TMS,isomer #2C[Si](C)(C)NCP(=O)(O)O1239.8Standard non polar33892256
Aminomethylphosphonic acid,1TMS,isomer #2C[Si](C)(C)NCP(=O)(O)O2026.9Standard polar33892256
Aminomethylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CN)O[Si](C)(C)C1331.1Semi standard non polar33892256
Aminomethylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CN)O[Si](C)(C)C1354.6Standard non polar33892256
Aminomethylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CN)O[Si](C)(C)C1780.9Standard polar33892256
Aminomethylphosphonic acid,2TMS,isomer #2C[Si](C)(C)NCP(=O)(O)O[Si](C)(C)C1432.1Semi standard non polar33892256
Aminomethylphosphonic acid,2TMS,isomer #2C[Si](C)(C)NCP(=O)(O)O[Si](C)(C)C1338.3Standard non polar33892256
Aminomethylphosphonic acid,2TMS,isomer #2C[Si](C)(C)NCP(=O)(O)O[Si](C)(C)C1624.6Standard polar33892256
Aminomethylphosphonic acid,2TMS,isomer #3C[Si](C)(C)N(CP(=O)(O)O)[Si](C)(C)C1552.9Semi standard non polar33892256
Aminomethylphosphonic acid,2TMS,isomer #3C[Si](C)(C)N(CP(=O)(O)O)[Si](C)(C)C1498.6Standard non polar33892256
Aminomethylphosphonic acid,2TMS,isomer #3C[Si](C)(C)N(CP(=O)(O)O)[Si](C)(C)C1870.0Standard polar33892256
Aminomethylphosphonic acid,3TMS,isomer #1C[Si](C)(C)NCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1460.8Semi standard non polar33892256
Aminomethylphosphonic acid,3TMS,isomer #1C[Si](C)(C)NCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1432.2Standard non polar33892256
Aminomethylphosphonic acid,3TMS,isomer #1C[Si](C)(C)NCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1436.5Standard polar33892256
Aminomethylphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN([Si](C)(C)C)[Si](C)(C)C1568.5Semi standard non polar33892256
Aminomethylphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN([Si](C)(C)C)[Si](C)(C)C1540.8Standard non polar33892256
Aminomethylphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN([Si](C)(C)C)[Si](C)(C)C1565.5Standard polar33892256
Aminomethylphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1554.5Semi standard non polar33892256
Aminomethylphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1613.6Standard non polar33892256
Aminomethylphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1471.0Standard polar33892256
Aminomethylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN1544.8Semi standard non polar33892256
Aminomethylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN1442.7Standard non polar33892256
Aminomethylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN2388.1Standard polar33892256
Aminomethylphosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCP(=O)(O)O1650.8Semi standard non polar33892256
Aminomethylphosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCP(=O)(O)O1501.4Standard non polar33892256
Aminomethylphosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCP(=O)(O)O2209.4Standard polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN)O[Si](C)(C)C(C)(C)C1786.1Semi standard non polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN)O[Si](C)(C)C(C)(C)C1735.0Standard non polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN)O[Si](C)(C)C(C)(C)C2077.8Standard polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCP(=O)(O)O[Si](C)(C)C(C)(C)C1876.6Semi standard non polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCP(=O)(O)O[Si](C)(C)C(C)(C)C1778.8Standard non polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCP(=O)(O)O[Si](C)(C)C(C)(C)C1926.0Standard polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)[Si](C)(C)C(C)(C)C1962.4Semi standard non polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)[Si](C)(C)C(C)(C)C1912.3Standard non polar33892256
Aminomethylphosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)[Si](C)(C)C(C)(C)C2045.1Standard polar33892256
Aminomethylphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2067.1Semi standard non polar33892256
Aminomethylphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2038.2Standard non polar33892256
Aminomethylphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1852.8Standard polar33892256
Aminomethylphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2171.8Semi standard non polar33892256
Aminomethylphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2145.5Standard non polar33892256
Aminomethylphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1938.3Standard polar33892256
Aminomethylphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2342.9Semi standard non polar33892256
Aminomethylphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2360.8Standard non polar33892256
Aminomethylphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1937.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethylphosphonic acid 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 - Aminomethylphosphonic acid 10V, Positive-QTOFsplash10-03di-2900000000-b09aa10d51af8e400f772019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 20V, Positive-QTOFsplash10-000x-9200000000-18dc86029350d2f267722019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 40V, Positive-QTOFsplash10-00lu-9100000000-40c583a7d4d737d0e4f82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 10V, Negative-QTOFsplash10-03gi-9300000000-3f16daf7bba65c555d842019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 20V, Negative-QTOFsplash10-03di-9300000000-8ab973d59625921961372019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 40V, Negative-QTOFsplash10-01t9-9000000000-267b6aa78b7d463ddd8c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 10V, Negative-QTOFsplash10-01t9-9400000000-fe08277a3700826259a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 20V, Negative-QTOFsplash10-004i-9000000000-5cfcc2476cb245ed6d3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 40V, Negative-QTOFsplash10-03fr-9000000000-e7b7a7c1bbbb8167b8d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 10V, Positive-QTOFsplash10-03di-0900000000-8edd13b80c14ee0285542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 20V, Positive-QTOFsplash10-0006-9100000000-1d00acc29c81a18b2b302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethylphosphonic acid 40V, Positive-QTOFsplash10-01q9-9000000000-1cbbfe561e70cec745292021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 ID13399
KEGG Compound IDC11033
BioCyc IDCPD0-1074
BiGG IDNot Available
Wikipedia LinkAminomethylphosphonic_acid
METLIN IDNot Available
PubChem Compound14017
PDB IDNot Available
ChEBI ID28812
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 ReferencesNot Available