Hmdb loader

Showing metabocard for (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone (HMDB0040639)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:12:07 UTC
Update Date2023-02-21 17:28:26 UTC
HMDB IDHMDB0040639
Secondary Accession Numbers
  • HMDB40639
Metabolite Identification
Common Name(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone
Description(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone has been detected, but not quantified in, herbs and spices. This could make (XI)-(Z)-5-(3-hexenyl)dihydro-2(3H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone.
Structure
Data?1677000506
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

  Mrv0541 02241211092D          

 12 12  0  0  0  0            999 V2000
   -2.4755   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.1237    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  2  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

HMDB0040639
     RDKit          3D
(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1873    0.9896    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.3593    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.2684   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.1360   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.0089   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -0.4547   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.7332    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.2472    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.2419   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.7226   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    1.0986   -2.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    1.1103   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.0288    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.5032    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    1.7003   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.8853    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.1991   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -2.2737   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -2.0324   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.2159   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    0.9260   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.8434    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2004   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.6012    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.6040    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    1.1092    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.2277   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.2506    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  END
Download

3D SDF for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

  Mrv0541 02241211092D          

 12 12  0  0  0  0            999 V2000
   -2.4755   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.1237    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  2  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040639

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-

> <INCHI_KEY>
NKNGVPNCSFZRSM-ARJAWSKDSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.127419742962694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3Z)-hex-3-en-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5050017286666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042574572591676

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.77150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3Z)-hex-3-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

HMDB0040639
     RDKit          3D
(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1873    0.9896    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.3593    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.2684   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.1360   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.0089   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -0.4547   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.7332    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.2472    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.2419   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.7226   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    1.0986   -2.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    1.1103   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.0288    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.5032    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    1.7003   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.8853    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.1991   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -2.2737   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -2.0324   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.2159   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    0.9260   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.8434    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2004   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.6012    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.6040    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    1.1092    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.2277   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.2506    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  END
Download

PDB for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

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      -4.621  -0.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.235   0.538   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   2.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.308   1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.461   0.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -0.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.157  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -1.463   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.621  -1.463   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.157  -0.231   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    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

COMPND    HMDB0040639
HETATM    1  C1  UNL     1       3.187   0.990   0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.607  -0.359   0.068  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.721  -1.268  -0.628  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.507  -1.136  -1.010  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.583  -0.009  -0.876  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.653  -0.455  -0.060  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.602   0.733   0.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.790   0.247   0.869  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.725  -0.242  -0.213  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.446   0.723  -1.309  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.278   1.099  -2.173  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.123   1.110  -1.188  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.383   1.029   1.253  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.052   1.503   1.071  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.071   1.700  -0.358  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.044  -0.885   1.004  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.561  -0.199  -0.551  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.224  -2.274  -0.865  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.074  -2.032  -1.538  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.094   0.216  -1.897  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.967   0.926  -0.484  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.370  -0.843   0.918  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.170  -1.200  -0.698  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.107   1.601   0.517  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.497  -0.604   1.525  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.185   1.109   1.423  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.350  -1.228  -0.550  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.778  -0.251   0.088  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   12   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   12
END
Download

SMILES for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

CC\C=C/CCC1CCC(=O)O1
Download

INCHI for HMDB0040639 ((xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone)

InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name5-[(3Z)-hex-3-en-1-yl]oxolan-2-one
Traditional Name5-[(3Z)-hex-3-en-1-yl]oxolan-2-one
CAS Registry NumberNot Available
SMILES
CC\C=C/CCC1CCC(=O)O1
InChI Identifier
InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-
InChI KeyNKNGVPNCSFZRSM-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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
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 IDFDB020431
KNApSAcK IDNot Available
Chemspider ID4781744
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6019677
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .