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Showing metabocard for 2-Amino-1,3-propanediol (HMDB0244971)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:05:20 UTC
Update Date2021-09-26 22:53:06 UTC
HMDB IDHMDB0244971
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-1,3-propanediol
Description2-Amino-1,3-propanediol, also known as serinol or 2-aminopropane-1,3-diol, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on 2-Amino-1,3-propanediol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-1,3-propanediol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-1,3-propanediol 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 HMDB0244971 (2-Amino-1,3-propanediol)


  Mrv0541 05041411042D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
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3D MOL for HMDB0244971 (2-Amino-1,3-propanediol)

HMDB0244971
     RDKit          3D
2-Amino-1,3-propanediol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.3626   -0.5978    1.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    0.3410    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.4600   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.7346   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.0793   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.0832   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.8941    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.4307    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    1.3413    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.1791   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.8496    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.5208   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.0977   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    0.5979   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.6692    0.2551 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
  2  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0244971 (2-Amino-1,3-propanediol)


  Mrv0541 05041411042D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244971

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2

> <INCHI_KEY>
KJJPLEZQSCZCKE-UHFFFAOYSA-N

> <FORMULA>
C3H9NO2

> <MOLECULAR_WEIGHT>
91.1091

> <EXACT_MASS>
91.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.38345914394807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopropane-1,3-diol

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.9458958193333333

> <ALOGPS_LOGS>
1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.454272624159358

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.752636093996717

> <JCHEM_PKA_STRONGEST_BASIC>
9.22907809135089

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
22.173599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopropane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244971 (2-Amino-1,3-propanediol)

HMDB0244971
     RDKit          3D
2-Amino-1,3-propanediol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.3626   -0.5978    1.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    0.3410    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.4600   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.7346   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.0793   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.0832   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.8941    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.4307    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    1.3413    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.1791   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.8496    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.5208   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.0977   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    0.5979   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.6692    0.2551 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
  2  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0244971 (2-Amino-1,3-propanediol)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    3    6                                                       
CONECT    3    1    2    4                                                  
CONECT    4    3                                                            
CONECT    5    1                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244971 (2-Amino-1,3-propanediol)

COMPND    HMDB0244971
HETATM    1  N1  UNL     1      -0.363  -0.598   1.393  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.186   0.341   0.320  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.261   0.460  -0.029  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.818  -0.735  -0.435  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.042  -0.079  -0.848  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.376  -0.083  -0.399  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.557  -0.894   1.787  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.905  -1.431   1.071  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.523   1.341   0.701  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.389   1.179  -0.889  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.794   0.850   0.859  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.673  -0.521  -0.905  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.725  -1.098  -1.162  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.907   0.598  -1.720  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.467   0.669   0.255  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    5    9
CONECT    3    4   10   11
CONECT    4   12
CONECT    5    6   13   14
CONECT    6   15
END
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SMILES for HMDB0244971 (2-Amino-1,3-propanediol)

NC(CO)CO
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INCHI for HMDB0244971 (2-Amino-1,3-propanediol)

InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Serinol, (+-)-isomerHMDB
SerinolHMDB
2-Aminopropane-1,3-diolHMDB
Chemical FormulaC3H9NO2
Average Molecular Weight91.1091
Monoisotopic Molecular Weight91.063328537
IUPAC Name2-aminopropane-1,3-diol
Traditional Name2-aminopropane-1,3-diol
CAS Registry NumberNot Available
SMILES
NC(CO)CO
InChI Identifier
InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2
InChI KeyKJJPLEZQSCZCKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.8ALOGPS
logP-1.9ChemAxon
logS1.06ALOGPS
pKa (Strongest Acidic)14.75ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.17 m³·mol⁻¹ChemAxon
Polarizability9.38 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]+125.37830932474
DeepCCS[M-H]-123.45430932474
DeepCCS[M-2H]-159.05430932474
DeepCCS[M+Na]+133.62530932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-123.832859911
AllCCS[M+Na-2H]-128.432859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-1,3-propanediolNC(CO)CO1943.5Standard polar33892256
2-Amino-1,3-propanediolNC(CO)CO1047.7Standard non polar33892256
2-Amino-1,3-propanediolNC(CO)CO1140.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-1,3-propanediol,3TMS,isomer #1C[Si](C)(C)NC(CO[Si](C)(C)C)CO[Si](C)(C)C1306.4Semi standard non polar33892256
2-Amino-1,3-propanediol,3TMS,isomer #1C[Si](C)(C)NC(CO[Si](C)(C)C)CO[Si](C)(C)C1369.1Standard non polar33892256
2-Amino-1,3-propanediol,3TMS,isomer #1C[Si](C)(C)NC(CO[Si](C)(C)C)CO[Si](C)(C)C1303.7Standard polar33892256
2-Amino-1,3-propanediol,3TMS,isomer #2C[Si](C)(C)OCC(CO)N([Si](C)(C)C)[Si](C)(C)C1454.5Semi standard non polar33892256
2-Amino-1,3-propanediol,3TMS,isomer #2C[Si](C)(C)OCC(CO)N([Si](C)(C)C)[Si](C)(C)C1411.8Standard non polar33892256
2-Amino-1,3-propanediol,3TMS,isomer #2C[Si](C)(C)OCC(CO)N([Si](C)(C)C)[Si](C)(C)C1453.1Standard polar33892256
2-Amino-1,3-propanediol,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1527.5Semi standard non polar33892256
2-Amino-1,3-propanediol,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1498.9Standard non polar33892256
2-Amino-1,3-propanediol,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1340.7Standard polar33892256
2-Amino-1,3-propanediol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C1920.8Semi standard non polar33892256
2-Amino-1,3-propanediol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C1961.4Standard non polar33892256
2-Amino-1,3-propanediol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C1754.6Standard polar33892256
2-Amino-1,3-propanediol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2063.0Semi standard non polar33892256
2-Amino-1,3-propanediol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2047.1Standard non polar33892256
2-Amino-1,3-propanediol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1814.1Standard polar33892256
2-Amino-1,3-propanediol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2325.3Semi standard non polar33892256
2-Amino-1,3-propanediol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2288.3Standard non polar33892256
2-Amino-1,3-propanediol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1863.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-9000000000-a1b8227c1e70a17dba3b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3-propanediol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 10V, Positive-QTOFsplash10-006x-9000000000-d794dbfc01f2a191c8432019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 20V, Positive-QTOFsplash10-05fu-9000000000-3932a831e52f4aaa2a1b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 40V, Positive-QTOFsplash10-0a4i-9000000000-cba8d8c310a3480e1d642019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 10V, Negative-QTOFsplash10-0006-9000000000-10dbbdfb5601ef02ef862019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 20V, Negative-QTOFsplash10-006x-9000000000-1badca82931fb49caa042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 40V, Negative-QTOFsplash10-052f-9000000000-ad9f27f4f98aa38719bd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 10V, Positive-QTOFsplash10-00dl-9000000000-cd2a8fa7da1095a74ee42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 20V, Positive-QTOFsplash10-05fu-9000000000-0c027a903789b1a1d4022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 40V, Positive-QTOFsplash10-052f-9000000000-1f386df8670b3c04a1d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 10V, Negative-QTOFsplash10-0a4i-9000000000-6e52909293d21f3f210b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 20V, Negative-QTOFsplash10-0a4i-9000000000-46131b507aa8bb44d9f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3-propanediol 40V, Negative-QTOFsplash10-052f-9000000000-2359f5fc8b1198d004c92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDC00053952
Chemspider ID61591
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68294
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 ]