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Showing metabocard for Carboxyethylphosphoramide (HMDB0249660)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:21:50 UTC
Update Date2021-09-26 23:00:41 UTC
HMDB IDHMDB0249660
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarboxyethylphosphoramide
Description3-[(diaminophosphoryl)amino]propanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-[(diaminophosphoryl)amino]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxyethylphosphoramide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxyethylphosphoramide 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 HMDB0249660 (Carboxyethylphosphoramide)


  Mrv1652309112108222D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  3  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
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0249660 (Carboxyethylphosphoramide)

HMDB0249660
     RDKit          3D
Carboxyethylphosphoramide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1484   -1.0707    0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.1972    0.2271 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6973    0.7313   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.3768    0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -0.2135    1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.1461    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.4804    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.3894   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.0727   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.6554   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -1.3713    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.2824   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.3079   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.1410   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.1402    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -0.7779   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    0.9009   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    0.2484    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.4783    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.1748    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0249660 (Carboxyethylphosphoramide)


  Mrv1652309112108222D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  3  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
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249660

> <DATABASE_NAME>
hmdb

> <SMILES>
NP(N)(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N3O3P/c4-10(5,9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H5,4,5,6,9)

> <INCHI_KEY>
KGTHUNAHLONATB-UHFFFAOYSA-N

> <FORMULA>
C3H10N3O3P

> <MOLECULAR_WEIGHT>
167.105

> <EXACT_MASS>
167.045978192

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.070001190202598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(diaminophosphoryl)amino]propanoic acid

> <ALOGPS_LOGP>
-3.48

> <JCHEM_LOGP>
-2.8060595533333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.226967262501287

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7420402646595345

> <JCHEM_PKA_STRONGEST_BASIC>
0.17730832562977616

> <JCHEM_POLAR_SURFACE_AREA>
118.44000000000001

> <JCHEM_REFRACTIVITY>
34.9388

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(diaminophosphoryl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249660 (Carboxyethylphosphoramide)

HMDB0249660
     RDKit          3D
Carboxyethylphosphoramide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1484   -1.0707    0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.1972    0.2271 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6973    0.7313   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.3768    0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -0.2135    1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.1461    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.4804    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.3894   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.0727   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.6554   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -1.3713    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.2824   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.3079   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.1410   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.1402    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -0.7779   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    0.9009   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    0.2484    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.4783    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.1748    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0249660 (Carboxyethylphosphoramide)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+0
HETATM    4  P   UNK     0       1.540   5.335   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       0.770   6.668   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.206   4.565   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.874   6.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0249660 (Carboxyethylphosphoramide)

COMPND    HMDB0249660
HETATM    1  N1  UNL     1      -3.148  -1.071   0.185  1.00  0.00           N  
HETATM    2  P1  UNL     1      -2.013   0.197   0.227  1.00  0.00           P  
HETATM    3  N2  UNL     1      -1.697   0.731  -1.413  1.00  0.00           N  
HETATM    4  O1  UNL     1      -2.613   1.377   0.981  1.00  0.00           O  
HETATM    5  N3  UNL     1      -0.518  -0.214   1.042  1.00  0.00           N  
HETATM    6  C1  UNL     1       0.540  -0.146   0.083  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.894  -0.480   0.658  1.00  0.00           C  
HETATM    8  C3  UNL     1       2.939  -0.389  -0.395  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.666  -0.073  -1.580  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.259  -0.655  -0.090  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.576  -1.371   1.045  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.596  -1.282  -0.698  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.492   1.308  -1.764  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.562  -0.141  -1.982  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.598  -1.140   1.514  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.274  -0.778  -0.775  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.578   0.901  -0.299  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.159   0.248   1.437  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.945  -1.478   1.102  1.00  0.00           H  
HETATM   20  H10 UNL     1       4.561  -1.175   0.722  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    4    4    5
CONECT    3   13   14
CONECT    5    6   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0249660 (Carboxyethylphosphoramide)

NP(N)(=O)NCCC(O)=O
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INCHI for HMDB0249660 (Carboxyethylphosphoramide)

InChI=1S/C3H10N3O3P/c4-10(5,9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H5,4,5,6,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-[(Diaminophosphoryl)amino]propanoateGenerator
Chemical FormulaC3H10N3O3P
Average Molecular Weight167.105
Monoisotopic Molecular Weight167.045978192
IUPAC Name3-[(diaminophosphoryl)amino]propanoic acid
Traditional Name3-[(diaminophosphoryl)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
NP(N)(=O)NCCC(O)=O
InChI Identifier
InChI=1S/C3H10N3O3P/c4-10(5,9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H5,4,5,6,9)
InChI KeyKGTHUNAHLONATB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Organic phosphoric acid amide
  • Organic phosphoric acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-3.5ALOGPS
logP-2.8ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)0.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.94 m³·mol⁻¹ChemAxon
Polarizability14.07 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]+127.97530932474
DeepCCS[M-H]-124.25430932474
DeepCCS[M-2H]-161.14430932474
DeepCCS[M+Na]+136.53930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CarboxyethylphosphoramideNP(N)(=O)NCCC(O)=O2584.1Standard polar33892256
CarboxyethylphosphoramideNP(N)(=O)NCCC(O)=O1573.6Standard non polar33892256
CarboxyethylphosphoramideNP(N)(=O)NCCC(O)=O1913.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carboxyethylphosphoramide,2TMS,isomer #1C[Si](C)(C)NP(N)(=O)NCCC(=O)O[Si](C)(C)C1966.8Semi standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #1C[Si](C)(C)NP(N)(=O)NCCC(=O)O[Si](C)(C)C1775.6Standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #1C[Si](C)(C)NP(N)(=O)NCCC(=O)O[Si](C)(C)C3253.4Standard polar33892256
Carboxyethylphosphoramide,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(N)(N)=O1908.9Semi standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(N)(N)=O1833.4Standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(N)(N)=O3544.0Standard polar33892256
Carboxyethylphosphoramide,2TMS,isomer #3C[Si](C)(C)NP(=O)(NCCC(=O)O)N[Si](C)(C)C2048.7Semi standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #3C[Si](C)(C)NP(=O)(NCCC(=O)O)N[Si](C)(C)C1779.0Standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #3C[Si](C)(C)NP(=O)(NCCC(=O)O)N[Si](C)(C)C2562.1Standard polar33892256
Carboxyethylphosphoramide,2TMS,isomer #4C[Si](C)(C)N([Si](C)(C)C)P(N)(=O)NCCC(=O)O1994.7Semi standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #4C[Si](C)(C)N([Si](C)(C)C)P(N)(=O)NCCC(=O)O1908.6Standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #4C[Si](C)(C)N([Si](C)(C)C)P(N)(=O)NCCC(=O)O3261.3Standard polar33892256
Carboxyethylphosphoramide,2TMS,isomer #5C[Si](C)(C)NP(N)(=O)N(CCC(=O)O)[Si](C)(C)C1984.5Semi standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #5C[Si](C)(C)NP(N)(=O)N(CCC(=O)O)[Si](C)(C)C1880.2Standard non polar33892256
Carboxyethylphosphoramide,2TMS,isomer #5C[Si](C)(C)NP(N)(=O)N(CCC(=O)O)[Si](C)(C)C3155.1Standard polar33892256
Carboxyethylphosphoramide,3TMS,isomer #1C[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1986.3Semi standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #1C[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1818.9Standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #1C[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C2357.0Standard polar33892256
Carboxyethylphosphoramide,3TMS,isomer #2C[Si](C)(C)OC(=O)CCNP(N)(=O)N([Si](C)(C)C)[Si](C)(C)C1966.1Semi standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #2C[Si](C)(C)OC(=O)CCNP(N)(=O)N([Si](C)(C)C)[Si](C)(C)C1974.0Standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #2C[Si](C)(C)OC(=O)CCNP(N)(=O)N([Si](C)(C)C)[Si](C)(C)C3108.7Standard polar33892256
Carboxyethylphosphoramide,3TMS,isomer #3C[Si](C)(C)NP(N)(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1933.3Semi standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #3C[Si](C)(C)NP(N)(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1928.1Standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #3C[Si](C)(C)NP(N)(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C3066.4Standard polar33892256
Carboxyethylphosphoramide,3TMS,isomer #4C[Si](C)(C)NP(=O)(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2073.4Semi standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #4C[Si](C)(C)NP(=O)(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1988.1Standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #4C[Si](C)(C)NP(=O)(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2346.6Standard polar33892256
Carboxyethylphosphoramide,3TMS,isomer #5C[Si](C)(C)NP(=O)(N[Si](C)(C)C)N(CCC(=O)O)[Si](C)(C)C2029.1Semi standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #5C[Si](C)(C)NP(=O)(N[Si](C)(C)C)N(CCC(=O)O)[Si](C)(C)C1945.9Standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #5C[Si](C)(C)NP(=O)(N[Si](C)(C)C)N(CCC(=O)O)[Si](C)(C)C2333.2Standard polar33892256
Carboxyethylphosphoramide,3TMS,isomer #6C[Si](C)(C)N(CCC(=O)O)P(N)(=O)N([Si](C)(C)C)[Si](C)(C)C2014.5Semi standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #6C[Si](C)(C)N(CCC(=O)O)P(N)(=O)N([Si](C)(C)C)[Si](C)(C)C2030.3Standard non polar33892256
Carboxyethylphosphoramide,3TMS,isomer #6C[Si](C)(C)N(CCC(=O)O)P(N)(=O)N([Si](C)(C)C)[Si](C)(C)C3058.2Standard polar33892256
Carboxyethylphosphoramide,4TMS,isomer #1C[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2007.8Semi standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #1C[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2007.2Standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #1C[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2203.2Standard polar33892256
Carboxyethylphosphoramide,4TMS,isomer #2C[Si](C)(C)NP(=O)(N[Si](C)(C)C)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1980.6Semi standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #2C[Si](C)(C)NP(=O)(N[Si](C)(C)C)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1963.3Standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #2C[Si](C)(C)NP(=O)(N[Si](C)(C)C)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2202.5Standard polar33892256
Carboxyethylphosphoramide,4TMS,isomer #3C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(N)(=O)N([Si](C)(C)C)[Si](C)(C)C2015.6Semi standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #3C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(N)(=O)N([Si](C)(C)C)[Si](C)(C)C2064.3Standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #3C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(N)(=O)N([Si](C)(C)C)[Si](C)(C)C3008.1Standard polar33892256
Carboxyethylphosphoramide,4TMS,isomer #4C[Si](C)(C)N([Si](C)(C)C)P(=O)(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2118.4Semi standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #4C[Si](C)(C)N([Si](C)(C)C)P(=O)(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2136.9Standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #4C[Si](C)(C)N([Si](C)(C)C)P(=O)(NCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2267.0Standard polar33892256
Carboxyethylphosphoramide,4TMS,isomer #5C[Si](C)(C)NP(=O)(N(CCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2084.8Semi standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #5C[Si](C)(C)NP(=O)(N(CCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2102.5Standard non polar33892256
Carboxyethylphosphoramide,4TMS,isomer #5C[Si](C)(C)NP(=O)(N(CCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2251.3Standard polar33892256
Carboxyethylphosphoramide,5TMS,isomer #1C[Si](C)(C)OC(=O)CCNP(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2094.6Semi standard non polar33892256
Carboxyethylphosphoramide,5TMS,isomer #1C[Si](C)(C)OC(=O)CCNP(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2149.1Standard non polar33892256
Carboxyethylphosphoramide,5TMS,isomer #1C[Si](C)(C)OC(=O)CCNP(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2191.3Standard polar33892256
Carboxyethylphosphoramide,5TMS,isomer #2C[Si](C)(C)NP(=O)(N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2069.7Semi standard non polar33892256
Carboxyethylphosphoramide,5TMS,isomer #2C[Si](C)(C)NP(=O)(N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2118.8Standard non polar33892256
Carboxyethylphosphoramide,5TMS,isomer #2C[Si](C)(C)NP(=O)(N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2186.5Standard polar33892256
Carboxyethylphosphoramide,5TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)P(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2220.1Semi standard non polar33892256
Carboxyethylphosphoramide,5TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)P(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2233.6Standard non polar33892256
Carboxyethylphosphoramide,5TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)P(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2247.8Standard polar33892256
Carboxyethylphosphoramide,6TMS,isomer #1C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2270.2Semi standard non polar33892256
Carboxyethylphosphoramide,6TMS,isomer #1C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2254.5Standard non polar33892256
Carboxyethylphosphoramide,6TMS,isomer #1C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)P(=O)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2207.4Standard polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(N)(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2419.1Semi standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(N)(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2204.2Standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(N)(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C3455.2Standard polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(N)(N)=O2383.6Semi standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(N)(N)=O2287.8Standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(N)(N)=O3764.9Standard polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O)N[Si](C)(C)C(C)(C)C2508.6Semi standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O)N[Si](C)(C)C(C)(C)C2223.0Standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O)N[Si](C)(C)C(C)(C)C2647.5Standard polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(N)(=O)NCCC(=O)O2459.2Semi standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(N)(=O)NCCC(=O)O2279.9Standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(N)(=O)NCCC(=O)O3345.5Standard polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(N)(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2451.8Semi standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(N)(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2287.2Standard non polar33892256
Carboxyethylphosphoramide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(N)(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C3332.6Standard polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2659.0Semi standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2388.3Standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2596.4Standard polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCNP(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2677.2Semi standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCNP(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2520.3Standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCNP(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3312.9Standard polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NP(N)(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2643.1Semi standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NP(N)(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2484.9Standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NP(N)(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3337.5Standard polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2729.7Semi standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2500.3Standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2597.9Standard polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(=O)(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2712.6Semi standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(=O)(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2476.1Standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(=O)(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2611.4Standard polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCC(=O)O)P(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2681.9Semi standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCC(=O)O)P(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2530.2Standard non polar33892256
Carboxyethylphosphoramide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCC(=O)O)P(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3281.3Standard polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2913.8Semi standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2672.5Standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(NCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2578.1Standard polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2880.7Semi standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2623.6Standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(N[Si](C)(C)C(C)(C)C)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.4Standard polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2892.0Semi standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2720.4Standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(N)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3261.6Standard polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2946.6Semi standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2741.8Standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(NCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2595.1Standard polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(=O)(N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2942.4Semi standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(=O)(N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2707.8Standard non polar33892256
Carboxyethylphosphoramide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NP(=O)(N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2626.6Standard polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNP(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3152.3Semi standard non polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNP(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2904.7Standard non polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNP(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2611.6Standard polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3134.1Semi standard non polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2877.3Standard non polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.6Standard polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)P(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3187.8Semi standard non polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)P(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2954.7Standard non polar33892256
Carboxyethylphosphoramide,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)P(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2662.6Standard polar33892256
Carboxyethylphosphoramide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3384.1Semi standard non polar33892256
Carboxyethylphosphoramide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3135.5Standard non polar33892256
Carboxyethylphosphoramide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)P(=O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2713.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9300000000-4aecd8ff3ac9481cc5142021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carboxyethylphosphoramide GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carboxyethylphosphoramide 10V, Positive-QTOFsplash10-0uxs-9800000000-07fbda1a48492e6eefdf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carboxyethylphosphoramide 20V, Positive-QTOFsplash10-006x-9100000000-ba95fb735425c3a236ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carboxyethylphosphoramide 40V, Positive-QTOFsplash10-004i-9000000000-83340b014bd74b1b80002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carboxyethylphosphoramide 10V, Negative-QTOFsplash10-00or-9600000000-34d719fff1d55b70cf2a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carboxyethylphosphoramide 20V, Negative-QTOFsplash10-004i-9300000000-c545543fc0d59f4797af2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carboxyethylphosphoramide 40V, Negative-QTOFsplash10-00or-9200000000-96bc725d5675b3d7d1952021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR13C NMR Spectrum (1D, 200 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, 300 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, 400 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 NMR1H NMR Spectrum (1D, 500 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, 600 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 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 NMR1H NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID67492455
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53993935
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 ]