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Showing NP-Card for {5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid (NP0260130)

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Record Information
Version2.0
Created at2022-09-08 02:12:08 UTC
Updated at2022-09-08 02:12:08 UTC
NP-MRD IDNP0260130
Secondary Accession NumbersNone
Natural Product Identification
Common Name{5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid
Description2-{5-[(3S)-3-hydroxybutyl]furan-2-yl}acetic acid belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review very few articles have been published on 2-{5-[(3S)-3-hydroxybutyl]furan-2-yl}acetic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)


  Mrv1652309082204122D          

 14 14  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
Download

3D MOL for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.5268   -0.2852   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.5293    0.0252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2508    1.7139   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.2592   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.7269   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.2018   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.1815   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -0.4056   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.7147   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -1.3692    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -0.3877    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -0.7667    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    0.9905    0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.3450    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776    0.2114    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.2557    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.5049   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    0.8110    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    2.4401   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -1.1376    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -0.5717   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9783    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.6477   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.5862   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -0.5903   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.2733    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -1.6406    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.4890    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  9 14  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
M  END
Download

3D SDF for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)


  Mrv1652309082204122D          

 14 14  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CCC1=CC=C(CC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-7(11)2-3-8-4-5-9(14-8)6-10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
HTOMXRGQGRWIQI-ZETCQYMHSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.932871967854147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[(3S)-3-hydroxybutyl]furan-2-yl}acetic acid

> <JCHEM_LOGP>
0.8177895403333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.649269796238997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.409058013679253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.514809393731964

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
50.3787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3S)-3-hydroxybutyl]furan-2-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)

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PDB for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.052  -2.621   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.773   0.032   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)
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SMILES for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)
C[C@H](O)CCC1=CC=C(CC(O)=O)O1
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INCHI for NP0260130 ({5-[(3s)-3-hydroxybutyl]furan-2-yl}acetic acid)
InChI=1S/C10H14O4/c1-7(11)2-3-8-4-5-9(14-8)6-10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)/t7-/m0/s1
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View in JSmol
Synonyms
ValueSource
2-{5-[(3S)-3-hydroxybutyl]furan-2-yl}acetateGenerator
Chemical FormulaC10H14O4
Average Mass198.2180 Da
Monoisotopic Mass198.08921 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H](O)CCC1=CC=C(CC(O)=O)O1
InChI Identifier
InChI=1S/C10H14O4/c1-7(11)2-3-8-4-5-9(14-8)6-10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)/t7-/m0/s1
InChI KeyHTOMXRGQGRWIQI-ZETCQYMHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentFuranoid fatty acids  
Alternative Parents
Substituents
  • Furanoid fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163067582  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]