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Showing metabocard for 3-Aminopropylphosphonic acid (HMDB0245822)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:52:19 UTC
Update Date2021-09-26 22:54:31 UTC
HMDB IDHMDB0245822
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Aminopropylphosphonic acid
Description3-Aminopropylphosphonic acid, also known as 3-APPA, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. 3-Aminopropylphosphonic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 3-Aminopropylphosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminopropylphosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Aminopropylphosphonic 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 HMDB0245822 (3-Aminopropylphosphonic acid)

Structure #1
  Mrv0541 02241207112D          

  8  7  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0245822 (3-Aminopropylphosphonic acid)

HMDB0245822
     RDKit          3D
3-Aminopropylphosphonic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2763    0.3383    0.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -0.3430   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.9111   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.2723   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.1740   -0.3729 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3373   -1.3720   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -0.5061    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    1.0908   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    1.3363    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.4029    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    0.3947   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -1.1512   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -1.5782    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.5194   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.7678    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    1.0376   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -0.0206    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.9350   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0245822 (3-Aminopropylphosphonic acid)

Structure #1
  Mrv0541 02241207112D          

  8  7  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245822

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)

> <INCHI_KEY>
GSZQTIFGANBTNF-UHFFFAOYSA-N

> <FORMULA>
C3H10NO3P

> <MOLECULAR_WEIGHT>
139.0902

> <EXACT_MASS>
139.039829703

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.153939737196914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.0257544950762596

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.26947366490435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7900784405257948

> <JCHEM_PKA_STRONGEST_BASIC>
10.22312453917041

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
30.117

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245822 (3-Aminopropylphosphonic acid)

HMDB0245822
     RDKit          3D
3-Aminopropylphosphonic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2763    0.3383    0.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -0.3430   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.9111   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.2723   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.1740   -0.3729 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3373   -1.3720   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -0.5061    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    1.0908   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    1.3363    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.4029    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    0.3947   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -1.1512   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -1.5782    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.5194   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.7678    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    1.0376   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -0.0206    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.9350   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0245822 (3-Aminopropylphosphonic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2                                                            
CONECT    5    8                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    3    5    6    7                                             
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245822 (3-Aminopropylphosphonic acid)

COMPND    HMDB0245822
HETATM    1  N1  UNL     1      -2.276   0.338   0.690  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.048  -0.343  -0.558  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.624  -0.911  -0.557  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.299   0.272  -0.398  1.00  0.00           C  
HETATM    5  P1  UNL     1       2.034  -0.174  -0.373  1.00  0.00           P  
HETATM    6  O1  UNL     1       2.337  -1.372  -1.247  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.472  -0.506   1.245  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.024   1.091  -0.913  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.955   1.336   0.642  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.320   0.403   0.869  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.075   0.395  -1.371  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.802  -1.151  -0.660  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.581  -1.578   0.328  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.421  -1.519  -1.443  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.003   0.768   0.567  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.133   1.038  -1.181  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.289  -0.021   1.507  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.512   1.935  -0.704  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    6    7    8
CONECT    7   17
CONECT    8   18
END
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SMILES for HMDB0245822 (3-Aminopropylphosphonic acid)

NCCCP(O)(O)=O
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INCHI for HMDB0245822 (3-Aminopropylphosphonic acid)

InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-APPAChEBI
3-APPnChEBI
3-AminopropylphosphonateGenerator
Aminopropylphosphonate, sodium saltHMDB
3-Aminopropylphosphonic acidChEMBL, Generator, ChEBI
Chemical FormulaC3H10NO3P
Average Molecular Weight139.0902
Monoisotopic Molecular Weight139.039829703
IUPAC Name(3-aminopropyl)phosphonic acid
Traditional Name3-aminopropylphosphonic acid
CAS Registry NumberNot Available
SMILES
NCCCP(O)(O)=O
InChI Identifier
InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
InChI KeyGSZQTIFGANBTNF-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
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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-1.4ALOGPS
logP-3ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.12 m³·mol⁻¹ChemAxon
Polarizability12.15 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]+129.630932474
DeepCCS[M-H]-126.830932474
DeepCCS[M-2H]-163.10330932474
DeepCCS[M+Na]+137.6330932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+126.232859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-132.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Aminopropylphosphonic acidNCCCP(O)(O)=O2095.5Standard polar33892256
3-Aminopropylphosphonic acidNCCCP(O)(O)=O1313.3Standard non polar33892256
3-Aminopropylphosphonic acidNCCCP(O)(O)=O1460.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Aminopropylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCCN1509.6Semi standard non polar33892256
3-Aminopropylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCCN1396.7Standard non polar33892256
3-Aminopropylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCCN2292.5Standard polar33892256
3-Aminopropylphosphonic acid,1TMS,isomer #2C[Si](C)(C)NCCCP(=O)(O)O1605.2Semi standard non polar33892256
3-Aminopropylphosphonic acid,1TMS,isomer #2C[Si](C)(C)NCCCP(=O)(O)O1461.7Standard non polar33892256
3-Aminopropylphosphonic acid,1TMS,isomer #2C[Si](C)(C)NCCCP(=O)(O)O2424.9Standard polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCCN)O[Si](C)(C)C1545.1Semi standard non polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCCN)O[Si](C)(C)C1524.3Standard non polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCCN)O[Si](C)(C)C1943.0Standard polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #2C[Si](C)(C)NCCCP(=O)(O)O[Si](C)(C)C1642.3Semi standard non polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #2C[Si](C)(C)NCCCP(=O)(O)O[Si](C)(C)C1613.1Standard non polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #2C[Si](C)(C)NCCCP(=O)(O)O[Si](C)(C)C1928.0Standard polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #3C[Si](C)(C)N(CCCP(=O)(O)O)[Si](C)(C)C1757.7Semi standard non polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #3C[Si](C)(C)N(CCCP(=O)(O)O)[Si](C)(C)C1692.0Standard non polar33892256
3-Aminopropylphosphonic acid,2TMS,isomer #3C[Si](C)(C)N(CCCP(=O)(O)O)[Si](C)(C)C2335.7Standard polar33892256
3-Aminopropylphosphonic acid,3TMS,isomer #1C[Si](C)(C)NCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1663.6Semi standard non polar33892256
3-Aminopropylphosphonic acid,3TMS,isomer #1C[Si](C)(C)NCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1711.6Standard non polar33892256
3-Aminopropylphosphonic acid,3TMS,isomer #1C[Si](C)(C)NCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1661.8Standard polar33892256
3-Aminopropylphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C1805.6Semi standard non polar33892256
3-Aminopropylphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C1806.3Standard non polar33892256
3-Aminopropylphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCCN([Si](C)(C)C)[Si](C)(C)C1892.8Standard polar33892256
3-Aminopropylphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1818.1Semi standard non polar33892256
3-Aminopropylphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1843.1Standard non polar33892256
3-Aminopropylphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1697.5Standard polar33892256
3-Aminopropylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCCN1750.9Semi standard non polar33892256
3-Aminopropylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCCN1593.3Standard non polar33892256
3-Aminopropylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCCN2377.6Standard polar33892256
3-Aminopropylphosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCP(=O)(O)O1840.6Semi standard non polar33892256
3-Aminopropylphosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCP(=O)(O)O1689.4Standard non polar33892256
3-Aminopropylphosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCP(=O)(O)O2540.8Standard polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCN)O[Si](C)(C)C(C)(C)C1992.3Semi standard non polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCN)O[Si](C)(C)C(C)(C)C1915.2Standard non polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCN)O[Si](C)(C)C(C)(C)C2084.8Standard polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCP(=O)(O)O[Si](C)(C)C(C)(C)C2112.9Semi standard non polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCP(=O)(O)O[Si](C)(C)C(C)(C)C2052.2Standard non polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCP(=O)(O)O[Si](C)(C)C(C)(C)C2151.9Standard polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCP(=O)(O)O)[Si](C)(C)C(C)(C)C2184.1Semi standard non polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCP(=O)(O)O)[Si](C)(C)C(C)(C)C2137.8Standard non polar33892256
3-Aminopropylphosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCP(=O)(O)O)[Si](C)(C)C(C)(C)C2444.7Standard polar33892256
3-Aminopropylphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2332.8Semi standard non polar33892256
3-Aminopropylphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2298.1Standard non polar33892256
3-Aminopropylphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2026.5Standard polar33892256
3-Aminopropylphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2442.8Semi standard non polar33892256
3-Aminopropylphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2408.2Standard non polar33892256
3-Aminopropylphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2190.6Standard polar33892256
3-Aminopropylphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2672.8Semi standard non polar33892256
3-Aminopropylphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2566.7Standard non polar33892256
3-Aminopropylphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2113.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopropylphosphonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-f33d044bf0ef49a29b012021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopropylphosphonic 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 - 3-Aminopropylphosphonic acid 10V, Positive-QTOFsplash10-006x-2900000000-54e80a9c9dd1fd29014c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 20V, Positive-QTOFsplash10-00dl-5900000000-82ca9588ae1674b136212015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 40V, Positive-QTOFsplash10-0006-9000000000-d7a1cd031b0c3cb98a102015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 10V, Negative-QTOFsplash10-000i-2900000000-899bd5450325157b56be2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 20V, Negative-QTOFsplash10-00gr-7900000000-8ff9cf93395d1123cb782015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 40V, Negative-QTOFsplash10-004i-9000000000-b873b9a363954c750a4b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 10V, Positive-QTOFsplash10-0006-2900000000-bc5dd3221a51a53ca9e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 20V, Positive-QTOFsplash10-0fdo-7900000000-e9619ddbb282c949d22e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 40V, Positive-QTOFsplash10-0a4i-9100000000-67494485e8ac2fdcab9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 10V, Negative-QTOFsplash10-000i-0900000000-16331886731ab6564dc02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopropylphosphonic acid 40V, Negative-QTOFsplash10-004i-9000000000-91c494057c53e760d7f92021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 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 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 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 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 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 ID88080
KEGG Compound IDNot Available
BioCyc IDCPD0-1077
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97587
PDB IDNot Available
ChEBI ID142993
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 ]