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Showing metabocard for (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone (HMDB0033845)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:06 UTC
Update Date2023-02-21 17:23:41 UTC
HMDB IDHMDB0033845
Secondary Accession Numbers
  • HMDB33845
Metabolite Identification
Common Name(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
Description(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, red tea, herbs and spices, and black tea. This could make (Z)-5-[(5-methyl-2-thienyl)methylene]-2(5H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone.
Structure
Data?1677000221
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)


  Mrv0541 05061307242D          

 13 14  0  0  0  0            999 V2000
   -2.9597   -0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    4.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)

HMDB0033845
     RDKit          3D
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.8037   -0.4096    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    0.2288    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1837   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    1.5879   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.0206   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.2767   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.3008   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.1205    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.8442    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -0.9673    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.3039    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.3367   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.0779    0.9092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.4185    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.6809    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    0.1845    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.5865   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    2.3594   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.2751   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.5764    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.9414    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)


  Mrv0541 05061307242D          

 13 14  0  0  0  0            999 V2000
   -2.9597   -0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    4.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033845

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(S1)\C=C1\OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+

> <INCHI_KEY>
YBBZWBTVSIDANF-SOFGYWHQSA-N

> <FORMULA>
C10H8O2S

> <MOLECULAR_WEIGHT>
192.234

> <EXACT_MASS>
192.02450019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.839096278425643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.918702560333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8866701441132685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
53.7248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[(5-methylthiophen-2-yl)methylidene]furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)

HMDB0033845
     RDKit          3D
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.8037   -0.4096    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    0.2288    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1837   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    1.5879   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.0206   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.2767   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.3008   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.1205    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.8442    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -0.9673    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.3039    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.3367   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.0779    0.9092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.4185    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.6809    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    0.1845    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.5865   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    2.3594   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.2751   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.5764    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.9414    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)

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      -5.525  -1.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.079   0.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.109   4.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.604   1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078   5.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.849   4.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.619   0.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.516   4.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.849   2.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.848   6.758   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.222   8.165   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.355   6.438   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -5.095   1.691   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    4    7                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    8    9                                                       
CONECT    7    1    2   13                                                  
CONECT    8    3    6   12                                                  
CONECT    9    4    6   13                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)

COMPND    HMDB0033845
HETATM    1  C1  UNL     1      -3.804  -0.410   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.545   0.229   0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.347   1.184  -0.600  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.093   1.588  -0.831  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.091   1.021  -0.095  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.361   1.277  -0.127  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.245   0.301  -0.043  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.864  -1.120   0.086  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.968  -1.844   0.148  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.125  -0.967   0.065  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.354  -1.304   0.093  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.630   0.337  -0.051  1.00  0.00           O  
HETATM   13  S1  UNL     1      -0.967  -0.078   0.909  1.00  0.00           S  
HETATM   14  H1  UNL     1      -3.938  -1.419   0.343  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.626  -0.681   1.911  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.699   0.185   0.685  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.224   1.587  -1.149  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.807   2.359  -1.583  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.685   2.275  -0.217  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.897  -1.576   0.128  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.011  -2.941   0.244  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   13
CONECT    6    7    7   19
CONECT    7    8   12
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   12
END
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SMILES for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)

CC1=CC=C(S1)\C=C1\OC(=O)C=C1
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INCHI for HMDB0033845 ((Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone)

InChI=1S/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8O2S
Average Molecular Weight192.234
Monoisotopic Molecular Weight192.02450019
IUPAC Name(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,5-dihydrofuran-2-one
Traditional Name(5E)-5-[(5-methylthiophen-2-yl)methylidene]furan-2-one
CAS Registry Number5705-62-4
SMILES
CC1=CC=C(S1)\C=C1\OC(=O)C=C1
InChI Identifier
InChI=1S/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+
InChI KeyYBBZWBTVSIDANF-SOFGYWHQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub Class2,5-disubstituted thiophenes
Direct Parent2,5-disubstituted thiophenes
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
  • 2-furanone
  • Dihydrofuran
  • Heteroaromatic compound
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point117 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP3.04ALOGPS
logP2.92ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.72 m³·mol⁻¹ChemAxon
Polarizability19.84 ųChemAxon
Number of Rings2ChemAxon
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]+142.45431661259
DarkChem[M-H]-142.21431661259
DeepCCS[M+H]+141.25430932474
DeepCCS[M-H]-138.85830932474
DeepCCS[M-2H]-172.99630932474
DeepCCS[M+Na]+147.52130932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.832859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-140.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.2 minutes32390414
Predicted by Siyang on May 30, 202214.6533 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1940.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid470.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid181.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid332.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid580.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid528.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1292.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid456.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1390.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid348.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate520.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water32.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanoneCC1=CC=C(S1)\C=C1\OC(=O)C=C12721.1Standard polar33892256
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanoneCC1=CC=C(S1)\C=C1\OC(=O)C=C11709.6Standard non polar33892256
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanoneCC1=CC=C(S1)\C=C1\OC(=O)C=C11839.0Semi standard non polar33892256
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 IDFDB012023
KNApSAcK IDNot Available
Chemspider ID9644413
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11469583
PDB IDNot Available
ChEBI ID173918
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.. .