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

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

CC\C=C/CCC1CCC(=O)O1
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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
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP2.99ALOGPS
logP2.51ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.77 m³·mol⁻¹ChemAxon
Polarizability19.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.40431661259
DarkChem[M-H]-137.95131661259
DeepCCS[M+H]+142.43530932474
DeepCCS[M-H]-138.77630932474
DeepCCS[M-2H]-176.17830932474
DeepCCS[M+Na]+151.58930932474
AllCCS[M+H]+140.232859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanoneCC\C=C/CCC1CCC(=O)O12199.9Standard polar33892256
(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanoneCC\C=C/CCC1CCC(=O)O11398.5Standard non polar33892256
(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanoneCC\C=C/CCC1CCC(=O)O11457.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9300000000-17d3a625c234381b4c872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 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 - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 10V, Positive-QTOFsplash10-014i-0900000000-907a0cc68e7200754d692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 20V, Positive-QTOFsplash10-0673-9700000000-ffafdc6d353d1eb5e66a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 40V, Positive-QTOFsplash10-0fr6-9000000000-459b2c14be8d55e3677f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 10V, Negative-QTOFsplash10-014i-0900000000-367f3d6d77c179bf01f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 20V, Negative-QTOFsplash10-01b9-1900000000-48a16ba643937105d4ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 40V, Negative-QTOFsplash10-0006-9200000000-081a0d346d8f9fdf31df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 10V, Positive-QTOFsplash10-0159-9700000000-334987e6d8fec4408cac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 20V, Positive-QTOFsplash10-0a4r-9300000000-34558e07f9b5bb943b2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 40V, Positive-QTOFsplash10-0a5l-9000000000-ca39f106d1cd2d8dbc6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 10V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 20V, Negative-QTOFsplash10-014i-3900000000-50bc057d989d3b01d35f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone 40V, Negative-QTOFsplash10-052g-9200000000-03dc316ccc7bc10ff3e92021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .