Hmdb loader

Showing metabocard for Furfuryl pentanoate (HMDB0037727)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:05 UTC
Update Date2023-02-21 17:26:00 UTC
HMDB IDHMDB0037727
Secondary Accession Numbers
  • HMDB37727
Metabolite Identification
Common NameFurfuryl pentanoate
DescriptionFurfuryl pentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Furfuryl pentanoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037727 (Furfuryl pentanoate)

  Mrv0541 05061309582D          

 13 13  0  0  0  0            999 V2000
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037727 (Furfuryl pentanoate)

HMDB0037727
     RDKit          3D
Furfuryl pentanoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.3705    0.0466    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.4926   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.7419   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.5120   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.2135    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -0.9518    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    1.2039    0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.0033    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.4826    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8248   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -0.8553   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.4598   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.2186   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    0.1821   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -0.6153    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.0847    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.2217   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.4888   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -1.5413    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.0852   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.8670    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    1.2570   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    2.0035    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    0.3311    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -1.6609    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -1.6739   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    0.8443   -2.3640 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

3D SDF for HMDB0037727 (Furfuryl pentanoate)

  Mrv0541 05061309582D          

 13 13  0  0  0  0            999 V2000
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037727

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

> <INCHI_KEY>
HRYAVTBTUKVHBU-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.130717418986414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furan-2-ylmethyl pentanoate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.2969412799999995

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486202638087957

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
48.245200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-ylmethyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037727 (Furfuryl pentanoate)

HMDB0037727
     RDKit          3D
Furfuryl pentanoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.3705    0.0466    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.4926   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.7419   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.5120   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.2135    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -0.9518    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    1.2039    0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.0033    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.4826    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8248   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -0.8553   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.4598   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.2186   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    0.1821   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -0.6153    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.0847    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.2217   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.4888   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -1.5413    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.0852   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.8670    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    1.2570   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    2.0035    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    0.3311    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -1.6609    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -1.6739   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    0.8443   -2.3640 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

PDB for HMDB0037727 (Furfuryl pentanoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.862   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   12                                                       
CONECT    8    9   13                                                       
CONECT    9    5    8   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    7    9                                                       
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0037727 (Furfuryl pentanoate)

COMPND    HMDB0037727
HETATM    1  C1  UNL     1      -4.370   0.047   0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.499  -0.493  -0.945  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.092  -0.742  -0.512  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.408   0.512  -0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.001   0.214   0.407  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.452  -0.952   0.322  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.832   1.204   0.899  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.161   1.003   1.315  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.043   0.483   0.226  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.403  -0.825  -0.023  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.223  -0.855  -1.118  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.344   0.460  -1.515  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.643   1.219  -0.710  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.388   0.182  -0.257  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.387  -0.615   1.057  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.018   1.085   0.435  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.547   0.222  -1.775  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.936  -1.489  -1.222  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.023  -1.541   0.237  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.523  -1.085  -1.400  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.946   0.867   0.887  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.462   1.257  -0.807  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.560   2.004   1.611  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.217   0.331   2.210  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.087  -1.661   0.553  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.711  -1.674  -1.626  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.925   0.844  -2.364  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   10   13
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
END
Download

SMILES for HMDB0037727 (Furfuryl pentanoate)

CCCCC(=O)OCC1=CC=CO1
Download

INCHI for HMDB0037727 (Furfuryl pentanoate)

InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Furfuryl pentanoic acidGenerator
2-Furanylmethyl pentanoateHMDB
2-Furfuryl pentanoateHMDB
2-Furylmethyl pentanoateHMDB
alpha-Furfuryl pentanoateHMDB
FEMA 3397HMDB
Furfuryl valerateHMDB
Pentanoic acid, 2-furanylmethyl esterHMDB
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Namefuran-2-ylmethyl pentanoate
Traditional Namefuran-2-ylmethyl pentanoate
CAS Registry Number36701-01-6
SMILES
CCCCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
InChI KeyHRYAVTBTUKVHBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 to 83.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility171 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.631 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016857
KNApSAcK IDNot Available
Chemspider ID55812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61955
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.