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Showing metabocard for Dipropyl ether (HMDB0251471)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:49:51 UTC
Update Date2021-09-26 23:03:29 UTC
HMDB IDHMDB0251471
Secondary Accession NumbersNone
Metabolite Identification
Common NameDipropyl ether
Description1-propoxypropane 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. Based on a literature review very few articles have been published on 1-propoxypropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dipropyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dipropyl ether 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 HMDB0251471 (Dipropyl ether)


  Mrv1652304061700112D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   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 C   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 HMDB0251471 (Dipropyl ether)

HMDB0251471
     RDKit          3D
Dipropyl ether
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8536   -0.6294    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.0855   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.1689   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    0.8359    0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.9335    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.3607    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -0.0918    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.0516    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.4384    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0947    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.1442   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.4176   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.7246   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.8797   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.5004   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.5503    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -0.9957   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -0.9743    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.7349    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -1.0283    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.0944   -1.0491 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
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0251471 (Dipropyl ether)


  Mrv1652304061700112D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   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 C   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>
HMDB0251471

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
POLCUAVZOMRGSN-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.177

> <EXACT_MASS>
102.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.39131375900003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-propoxypropane

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.8832101343333332

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1225043302095346

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.557699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DI(N-propyl) ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251471 (Dipropyl ether)

HMDB0251471
     RDKit          3D
Dipropyl ether
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8536   -0.6294    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.0855   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.1689   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    0.8359    0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.9335    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.3607    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -0.0918    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.0516    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.4384    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0947    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.1442   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.4176   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.7246   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.8797   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.5004   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.5503    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -0.9957   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -0.9743    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.7349    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -1.0283    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.0944   -1.0491 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
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0251471 (Dipropyl ether)

HEADER    PROTEIN                                 06-APR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-17         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  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+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  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+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 HMDB0251471 (Dipropyl ether)

COMPND    HMDB0251471
HETATM    1  C1  UNL     1       2.854  -0.629   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.443   0.085  -0.558  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.930   0.169  -0.707  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.347   0.836   0.333  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.030   0.934   0.214  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.759  -0.361   0.160  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.247  -0.092   0.038  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.009  -1.052   1.266  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.595  -1.438   0.434  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.451   0.095   1.312  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.802   1.144  -0.576  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.863  -0.418  -1.455  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.744   0.725  -1.650  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.516  -0.880  -0.779  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.226   1.500  -0.741  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.455   1.550   1.029  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.496  -0.996  -0.724  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.514  -0.974   1.052  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.589   0.735   0.660  1.00  0.00           H  
HETATM   20  H13 UNL     1      -3.761  -1.028   0.312  1.00  0.00           H  
HETATM   21  H14 UNL     1      -3.479   0.094  -1.049  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0251471 (Dipropyl ether)

CCCOCCC
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INCHI for HMDB0251471 (Dipropyl ether)

InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H14O
Average Molecular Weight102.177
Monoisotopic Molecular Weight102.104465071
IUPAC Name1-propoxypropane
Traditional NameDI(N-propyl) ether
CAS Registry NumberNot Available
SMILES
CCCOCCC
InChI Identifier
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3
InChI KeyPOLCUAVZOMRGSN-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
  • 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
logP2.04ALOGPS
logP1.88ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.56 m³·mol⁻¹ChemAxon
Polarizability13.39 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
DeepCCS[M+H]+130.49130932474
DeepCCS[M-H]-128.26530932474
DeepCCS[M-2H]-164.23430932474
DeepCCS[M+Na]+138.93130932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+122.232859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-131.632859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-140.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dipropyl etherCCCOCCC782.0Standard polar33892256
Dipropyl etherCCCOCCC688.1Standard non polar33892256
Dipropyl etherCCCOCCC653.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dipropyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-ecc0ce95a4fd83eb52d62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dipropyl ether 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 - Dipropyl ether 10V, Positive-QTOFsplash10-0006-9000000000-4953ec579045c072af052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl ether 20V, Positive-QTOFsplash10-0006-9000000000-5381c9dfee7dd1735ffd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl ether 40V, Positive-QTOFsplash10-0006-9000000000-b0460236e12e42190a082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl ether 10V, Negative-QTOFsplash10-0udi-1900000000-36c130ce31ea731e66a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl ether 20V, Negative-QTOFsplash10-0zfs-9600000000-7a8ff6b67cea7fc2f8072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl ether 40V, Negative-QTOFsplash10-0a4i-9000000000-a9466dd595bc1b836a1e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D 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 NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D 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 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 ID7823
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]