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Showing metabocard for 2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one (HMDB0341115)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:08:44 UTC
Update Date2022-09-22 18:35:00 UTC
HMDB IDHMDB0341115
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one
Description2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on 2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)

  Mrv1652309092221472D          

 13 13  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
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3D MOL for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)

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3D SDF for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)
  Mrv1652309092221472D          

 13 13  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341115

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CC1=CC(OC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3

> <INCHI_KEY>
JAAFNWYGLROOGI-UHFFFAOYSA-N

> <FORMULA>
C9H14O4

> <MOLECULAR_WEIGHT>
186.207

> <EXACT_MASS>
186.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.05356658144709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxyethyl)-3-(2-hydroxypropyl)-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
0.14287123366666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.110811423056344

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.544294572745837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5439446277283935

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
46.93429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxyethyl)-3-(2-hydroxypropyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)
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PDB for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)
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SMILES for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)
CC(O)CC1=CC(OC1=O)C(C)O
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INCHI for HMDB0341115 (2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one)
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H14O4
Average Molecular Weight186.207
Monoisotopic Molecular Weight186.089208931
IUPAC Name5-(1-hydroxyethyl)-3-(2-hydroxypropyl)-2,5-dihydrofuran-2-one
Traditional Name5-(1-hydroxyethyl)-3-(2-hydroxypropyl)-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CC(O)CC1=CC(OC1=O)C(C)O
InChI Identifier
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3
InChI KeyJAAFNWYGLROOGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • 2-furanone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.14ChemAxon
pKa (Strongest Acidic)12.54ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.93 m³·mol⁻¹ChemAxon
Polarizability19.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected 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 ID22369711  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24094117  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]