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Showing metabocard for (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone (HMDB0303965)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:02:40 UTC
Update Date2021-09-24 06:02:40 UTC
HMDB IDHMDB0303965
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone
Description (2e)-2-butylidene-4-hydroxy-5-methyl-3(2h)-furanone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (2e)-2-butylidene-4-hydroxy-5-methyl-3(2h)-furanone can be found in a number of food items such as yardlong bean, pepper (c. annuum), common grape, and alfalfa, which makes (2e)-2-butylidene-4-hydroxy-5-methyl-3(2h)-furanone a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)


  Mrv1533005141521352D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    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
    2.0198    0.8843    0.0000 O   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
    1.4652   -0.8227    0.0000 O   0  5  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
   -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  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
Download

3D MOL for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)

HMDB0303965
     RDKit          3D
(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9738    0.1882    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.4169    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.3857   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -0.9787   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.3520   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -0.9061    0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.0158    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.2271    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.1450   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.2724   -0.6519 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0236    0.9993   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.8694   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -0.5118    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.6965   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    1.0000    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -1.4431    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.2510    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.6568   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.0331   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.0190    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.3375   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.1409    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.2996    0.3204 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11  5  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
  3 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  CHG  1  10  -1
M  END
Download

3D SDF for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)


  Mrv1533005141521352D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    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
    2.0198    0.8843    0.0000 O   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
    1.4652   -0.8227    0.0000 O   0  5  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
   -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  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
HMDB0303965

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=C1OC(C)=C([O-])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/p-1

> <INCHI_KEY>
JJPKPKGALPXILL-UHFFFAOYSA-M

> <FORMULA>
C9H11O3

> <MOLECULAR_WEIGHT>
167.185

> <EXACT_MASS>
167.071367794

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.700531133271713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butylidene-2-methyl-4-oxo-4,5-dihydrofuran-3-olate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4403550336666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.071492093571264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197789358275306

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
59.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butylidene-2-methyl-4-oxofuran-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)

HMDB0303965
     RDKit          3D
(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9738    0.1882    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.4169    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.3857   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -0.9787   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.3520   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -0.9061    0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.0158    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.2271    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.1450   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.2724   -0.6519 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0236    0.9993   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.8694   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -0.5118    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.6965   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    1.0000    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -1.4431    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.2510    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.6568   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.0331   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.0190    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.3375   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.1409    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.2996    0.3204 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11  5  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
  3 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  CHG  1  10  -1
M  END
Download

PDB for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.186   1.175   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   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)

COMPND    HMDB0303965
HETATM    1  C1  UNL     1      -3.974   0.188   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.669  -0.417   0.652  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.735  -0.386  -0.567  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.476  -0.979  -0.142  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.696  -0.352  -0.162  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.928  -0.906   0.245  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.953   0.016   0.096  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.406  -0.227   0.431  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.466   1.145  -0.385  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.223   2.272  -0.652  1.00  0.00           O1-
HETATM   11  C9  UNL     1       1.024   0.999  -0.581  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.233   1.869  -1.024  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.822  -0.512   0.235  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.890   0.697  -0.763  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.250   1.000   0.966  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.739  -1.443   1.036  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.168   0.251   1.404  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.685   0.657  -0.913  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.246  -1.033  -1.328  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.528  -2.019   0.215  1.00  0.00           H  
HETATM   21  H9  UNL     1       5.029   0.338  -0.289  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.620   0.141   1.458  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.604  -1.300   0.320  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5   20
CONECT    5    6   11
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   21   22   23
CONECT    9   10   11
CONECT   11   12   12
END
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SMILES for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)

CCCC=C1OC(C)=C([O-])C1=O
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INCHI for HMDB0303965 ((2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone)

InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Butylidene-2-methyl-4-oxo-4,5-dihydrofuran-3-olic acidGenerator
Chemical FormulaC9H11O3
Average Molecular Weight167.185
Monoisotopic Molecular Weight167.071367794
IUPAC Name5-butylidene-2-methyl-4-oxo-4,5-dihydrofuran-3-olate
Traditional Name5-butylidene-2-methyl-4-oxofuran-3-olate
CAS Registry NumberNot Available
SMILES
CCCC=C1OC(C)=C([O-])C1=O
InChI Identifier
InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/p-1
InChI KeyJJPKPKGALPXILL-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP1.76ALOGPS
logP1.44ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.14 m³·mol⁻¹ChemAxon
Polarizability17.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.65132859911
AllCCS[M+H-H2O]+132.19732859911
AllCCS[M+Na]+142.00132859911
AllCCS[M+NH4]+140.80332859911
AllCCS[M-H]-135.03732859911
AllCCS[M+Na-2H]-136.07732859911
AllCCS[M+HCOO]-137.29932859911
DeepCCS[M+H]+146.37330932474
DeepCCS[M-H]-142.52130932474
DeepCCS[M-2H]-179.87430932474
DeepCCS[M+Na]+155.53730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.1989 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2109.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid517.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid200.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid354.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid670.6 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 Acid589.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1255.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid481.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1407.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid412.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate545.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA472.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water66.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 10V, Negative-QTOFsplash10-014i-3900000000-07948edd9bcf777564312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 20V, Negative-QTOFsplash10-014i-2900000000-267e8a75c10ea122da2e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 40V, Negative-QTOFsplash10-052f-9100000000-c675f229100deb614a9a2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030105
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available