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Showing metabocard for 3-ethoxy-1-propanol (HMDB0303834)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:59:56 UTC
Update Date2021-09-24 04:59:56 UTC
HMDB IDHMDB0303834
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-ethoxy-1-propanol
Description3-ethoxy-1-propanol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 3-ethoxy-1-propanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-ethoxy-1-propanol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303834 (3-ethoxy-1-propanol)


  Mrv0541 02241223122D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0303834 (3-ethoxy-1-propanol)

HMDB0303834
     RDKit          3D
3-ethoxy-1-propanol
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1139    0.3961    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2966    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.8970   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -0.9926    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.0426   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -0.2560   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.6750   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.9651    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.9719   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5807   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.1442   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.4185    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.9084    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.9903   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0366   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.0817   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.2630   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.1687    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1017   -1.4153 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0303834 (3-ethoxy-1-propanol)


  Mrv0541 02241223122D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303834

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3

> <INCHI_KEY>
XHMWPVBQGARKQM-UHFFFAOYSA-N

> <FORMULA>
C5H12O2

> <MOLECULAR_WEIGHT>
104.1476

> <EXACT_MASS>
104.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.31569423702945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethoxypropan-1-ol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.1487848833333337

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.899710432740914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4052666567191237

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
28.918799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethoxy-1-propanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303834 (3-ethoxy-1-propanol)

HMDB0303834
     RDKit          3D
3-ethoxy-1-propanol
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1139    0.3961    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2966    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.8970   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -0.9926    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.0426   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -0.2560   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.6750   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.9651    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.9719   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5807   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.1442   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.4185    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.9084    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.9903   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0366   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.0817   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.2630   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.1687    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1017   -1.4153 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0303834 (3-ethoxy-1-propanol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0303834 (3-ethoxy-1-propanol)

COMPND    HMDB0303834
HETATM    1  C1  UNL     1       3.114   0.396   0.034  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.628   0.297   0.322  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.097  -0.897  -0.088  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.247  -0.993   0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.111   0.043  -0.468  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.550  -0.256  -0.040  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.415   0.675  -0.611  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.615   0.965   0.848  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.305   0.972  -0.909  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.591  -0.581  -0.072  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.152   1.144  -0.246  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.442   0.418   1.414  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.435  -0.908   1.291  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.638  -1.990  -0.168  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.118  -0.037  -1.581  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.864   1.082  -0.230  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.854  -1.263  -0.338  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.650  -0.169   1.060  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.061   1.102  -1.415  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19
END
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SMILES for HMDB0303834 (3-ethoxy-1-propanol)

CCOCCCO
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INCHI for HMDB0303834 (3-ethoxy-1-propanol)

InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H12O2
Average Molecular Weight104.1476
Monoisotopic Molecular Weight104.083729628
IUPAC Name3-ethoxypropan-1-ol
Traditional Name3-ethoxy-1-propanol
CAS Registry NumberNot Available
SMILES
CCOCCCO
InChI Identifier
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
InChI KeyXHMWPVBQGARKQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP0.17ALOGPS
logP-0.15ChemAxon
logS0.29ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.92 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+126.12632859911
AllCCS[M+H-H2O]+121.86132859911
AllCCS[M+Na]+131.25432859911
AllCCS[M+NH4]+130.10532859911
AllCCS[M-H]-129.98232859911
AllCCS[M+Na-2H]-133.98432859911
AllCCS[M+HCOO]-138.40332859911
DeepCCS[M+H]+129.19530932474
DeepCCS[M-H]-127.10430932474
DeepCCS[M-2H]-162.98830932474
DeepCCS[M+Na]+137.51330932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethoxy-1-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-44c73d36456b2568f7012016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 10V, Positive-QTOFsplash10-0a4r-9600000000-47f3021f0afe7c4b97682016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 20V, Positive-QTOFsplash10-0a4u-9100000000-5ae0cded03b91a7ad2fa2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 40V, Positive-QTOFsplash10-052f-9000000000-bf662c76fd24ab2669822016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 10V, Negative-QTOFsplash10-0udi-5900000000-8c619aae068ec27a906b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 20V, Negative-QTOFsplash10-0fk9-9200000000-8e92d1d63235e92e6a0b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 40V, Negative-QTOFsplash10-0a6r-9000000000-4daa041debcf0a3ce78b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 10V, Positive-QTOFsplash10-052g-9000000000-cbaef0cb1cafb953ce072021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 20V, Positive-QTOFsplash10-0006-9000000000-8b49155fbd1aec790d9e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 40V, Positive-QTOFsplash10-052g-9000000000-2e7089286bb440af1ff32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 10V, Negative-QTOFsplash10-0002-9000000000-034207b78ebdeebdcd6a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 20V, Negative-QTOFsplash10-0007-9000000000-23549dcf113ae8b35a102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethoxy-1-propanol 40V, Negative-QTOFsplash10-0006-9000000000-8611e182cfc47ca7d8df2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029637
KNApSAcK IDC00050417
Chemspider ID7818
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8109
PDB IDNot Available
ChEBI ID87489
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1189501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available