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Showing metabocard for [(1r)-1-Aminoethyl]phosphonic acid (HMDB0247130)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:08:36 UTC
Update Date2021-09-26 22:56:37 UTC
HMDB IDHMDB0247130
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(1r)-1-Aminoethyl]phosphonic acid
Description[(1r)-1-Aminoethyl]phosphonic acid, also known as alanine phosphonate or 1-aminoethylphosphonate, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on [(1r)-1-Aminoethyl]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(1r)-1-aminoethyl]phosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(1r)-1-Aminoethyl]phosphonic acid 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 HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)


  Mrv1652309112102082D          

  7  6  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)

HMDB0247130
     RDKit          3D
[(1r)-1-Aminoethyl]phosphonic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.9443   -0.5134   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.3954   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.7429    0.8815 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -0.3386    0.3179 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8042   -1.1801   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9367    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -1.2471    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.4612   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.0430   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.7188   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.3505   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.0602    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.7255    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.5702   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -1.2789    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)


  Mrv1652309112102082D          

  7  6  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247130

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)

> <INCHI_KEY>
UIQSKEDQPSEGAU-UHFFFAOYSA-N

> <FORMULA>
C2H8NO3P

> <MOLECULAR_WEIGHT>
125.064

> <EXACT_MASS>
125.02418012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.144048558592951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-aminoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.7256531862561455

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.933392877486268

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24239560159621654

> <JCHEM_PKA_STRONGEST_BASIC>
10.176732502324509

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
25.2444

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-aminoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)

HMDB0247130
     RDKit          3D
[(1r)-1-Aminoethyl]phosphonic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.9443   -0.5134   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.3954   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.7429    0.8815 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -0.3386    0.3179 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8042   -1.1801   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9367    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -1.2471    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.4612   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.0430   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.7188   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.3505   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.0602    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.7255    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.5702   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -1.2789    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)

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       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.874  -2.310   0.000  0.00  0.00           N+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)

COMPND    HMDB0247130
HETATM    1  C1  UNL     1      -0.944  -0.513  -1.223  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.282   0.395  -0.214  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.132   0.743   0.881  1.00  0.00           N  
HETATM    4  P1  UNL     1       1.283  -0.339   0.318  1.00  0.00           P  
HETATM    5  O1  UNL     1       1.804  -1.180  -0.817  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.357   0.937   0.685  1.00  0.00           O  
HETATM    7  O3  UNL     1       1.123  -1.247   1.722  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.386  -1.461  -1.349  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.977  -0.043  -2.238  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.000  -0.719  -0.957  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.019   1.350  -0.746  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.888   0.060   1.079  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.453   1.725   0.876  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.305   1.570  -0.081  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.208  -1.279   2.064  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13
CONECT    4    5    5    6    7
CONECT    6   14
CONECT    7   15
END
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SMILES for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)

CC(N)P(O)(O)=O
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INCHI for HMDB0247130 ([(1r)-1-Aminoethyl]phosphonic acid)

InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[(1R)-1-Aminoethyl]phosphonateGenerator
1-AminoethylphosphonateHMDB
1-(Aminoethyl)phosphonic acidHMDB
1-(Aminoethyl)phosphonic acid, (+-)-isomerHMDB
1-(Aminoethyl)phosphonic acid, (R)-isomerHMDB
1-(Aminoethyl)phosphonic acid, (S)-isomerHMDB
Alanine phosphonateHMDB
Chemical FormulaC2H8NO3P
Average Molecular Weight125.064
Monoisotopic Molecular Weight125.02418012
IUPAC Name(1-aminoethyl)phosphonic acid
Traditional Name1-aminoethylphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(N)P(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)
InChI KeyUIQSKEDQPSEGAU-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 DescriptorsNot Available
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-1.3ALOGPS
logP-2.7ChemAxon
logS-0.48ALOGPS
pKa (Strongest Acidic)-0.24ChemAxon
pKa (Strongest Basic)10.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.24 m³·mol⁻¹ChemAxon
Polarizability10.14 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]+121.28330932474
DeepCCS[M-H]-118.48330932474
DeepCCS[M-2H]-154.87630932474
DeepCCS[M+Na]+129.48930932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.8417 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid434.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid338.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid53.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid98.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.0 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 Acid231.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)806.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid562.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid556.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate771.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA596.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water422.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(1r)-1-Aminoethyl]phosphonic acidCC(N)P(O)(O)=O2293.1Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acidCC(N)P(O)(O)=O1083.2Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acidCC(N)P(O)(O)=O1411.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(1r)-1-Aminoethyl]phosphonic acid,1TMS,isomer #1CC(N)P(=O)(O)O[Si](C)(C)C1310.9Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TMS,isomer #1CC(N)P(=O)(O)O[Si](C)(C)C1274.9Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TMS,isomer #1CC(N)P(=O)(O)O[Si](C)(C)C2212.3Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TMS,isomer #2CC(N[Si](C)(C)C)P(=O)(O)O1412.0Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TMS,isomer #2CC(N[Si](C)(C)C)P(=O)(O)O1304.8Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TMS,isomer #2CC(N[Si](C)(C)C)P(=O)(O)O2006.6Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #1CC(N)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1325.6Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #1CC(N)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1406.4Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #1CC(N)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1808.8Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #2CC(N[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1433.5Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #2CC(N[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1367.8Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #2CC(N[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1645.3Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #3CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O1573.2Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #3CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O1506.2Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TMS,isomer #3CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O1889.0Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TMS,isomer #1CC(N[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1446.4Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TMS,isomer #1CC(N[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1467.8Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TMS,isomer #1CC(N[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1461.1Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TMS,isomer #2CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1579.4Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TMS,isomer #2CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1515.9Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TMS,isomer #2CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1626.2Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,4TMS,isomer #1CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1584.9Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,4TMS,isomer #1CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1603.7Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,4TMS,isomer #1CC(N([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1503.6Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TBDMS,isomer #1CC(N)P(=O)(O)O[Si](C)(C)C(C)(C)C1558.4Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TBDMS,isomer #1CC(N)P(=O)(O)O[Si](C)(C)C(C)(C)C1498.1Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TBDMS,isomer #1CC(N)P(=O)(O)O[Si](C)(C)C(C)(C)C2407.8Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)P(=O)(O)O1665.5Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)P(=O)(O)O1522.3Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,1TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)P(=O)(O)O2153.9Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #1CC(N)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1787.9Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #1CC(N)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1801.6Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #1CC(N)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2105.8Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C1889.9Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C1802.2Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C1946.8Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O1993.8Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O1941.8Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,2TBDMS,isomer #3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O2065.1Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2068.5Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2088.8Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1872.8Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TBDMS,isomer #2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2198.4Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TBDMS,isomer #2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2174.8Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,3TBDMS,isomer #2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C1991.1Standard polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,4TBDMS,isomer #1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2362.0Semi standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,4TBDMS,isomer #1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2397.0Standard non polar33892256
[(1r)-1-Aminoethyl]phosphonic acid,4TBDMS,isomer #1CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1956.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(1r)-1-Aminoethyl]phosphonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-899c9a28aa597c05f7e82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(1r)-1-Aminoethyl]phosphonic 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 - [(1r)-1-Aminoethyl]phosphonic acid 10V, Positive-QTOFsplash10-0a6r-0900000000-da5cf477d646fe94a6272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(1r)-1-Aminoethyl]phosphonic acid 20V, Positive-QTOFsplash10-0a4i-1900000000-fe6754edd3abde7e19eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(1r)-1-Aminoethyl]phosphonic acid 40V, Positive-QTOFsplash10-001l-9000000000-c1604b07150fa947a8b72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(1r)-1-Aminoethyl]phosphonic acid 10V, Negative-QTOFsplash10-024i-9600000000-d8af5cf2a6c6222b46492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(1r)-1-Aminoethyl]phosphonic acid 20V, Negative-QTOFsplash10-03fr-9000000000-9e11b454d6331f49c3802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(1r)-1-Aminoethyl]phosphonic acid 40V, Negative-QTOFsplash10-01t9-9000000000-e57c97c0f2c5713c60962021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID88188
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97709
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 ]