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Showing metabocard for (E)-Butylidene phthalide (HMDB0302263)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:25:14 UTC
Update Date2021-09-23 16:25:14 UTC
HMDB IDHMDB0302263
Secondary Accession NumbersNone
Metabolite Identification
Common Name(E)-Butylidene phthalide
Description(e)-butylidene phthalide, also known as 3-butylidene-1(3h)-isobenzofuranone, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (e)-butylidene phthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-butylidene phthalide can be found in wild celery, which makes (e)-butylidene phthalide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302263 ((E)-Butylidene phthalide)


  Mrv1652307301919582D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302263 ((E)-Butylidene phthalide)

HMDB0302263
     RDKit          3D
(E)-Butylidene phthalide
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.4843   -0.0375    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.3705    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.0242   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    0.4889   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.3143   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.6673   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.1371   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -3.3340   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.0370   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -0.8869   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.3398    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.4539    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.3401    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    0.0933   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.1425    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    0.4512    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    0.3390   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    1.4953    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -0.1243    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -1.0633   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    0.5489   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.5374   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.8039   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    0.4217    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.4556    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    2.1884    0.1494 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  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0302263 ((E)-Butylidene phthalide)


  Mrv1652307301919582D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302263

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C1/OC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-

> <INCHI_KEY>
WMBOCUXXNSOQHM-FLIBITNWSA-N

> <FORMULA>
C12H12O2

> <MOLECULAR_WEIGHT>
188.226

> <EXACT_MASS>
188.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.961626710065037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one

> <JCHEM_LOGP>
3.023928228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059364804113812

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.27610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
Z-butylidenephthalide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302263 ((E)-Butylidene phthalide)

HMDB0302263
     RDKit          3D
(E)-Butylidene phthalide
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.4843   -0.0375    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.3705    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.0242   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    0.4889   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.3143   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.6673   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.1371   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -3.3340   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.0370   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -0.8869   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.3398    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.4539    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.3401    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    0.0933   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.1425    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    0.4512    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    0.3390   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    1.4953    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -0.1243    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -1.0633   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    0.5489   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.5374   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.8039   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    0.4217    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.4556    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    2.1884    0.1494 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  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0302263 ((E)-Butylidene phthalide)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.185  -0.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.291  -1.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.755  -2.284   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   12                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    6   11                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0302263 ((E)-Butylidene phthalide)

COMPND    HMDB0302263
HETATM    1  C1  UNL     1      -4.484  -0.038   0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.045   0.371   0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.223   0.024  -0.817  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.829   0.489  -0.514  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.206  -0.314  -0.490  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.177  -1.667  -0.731  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.478  -2.137  -0.606  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.896  -3.334  -0.748  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.358  -1.037  -0.274  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.717  -0.887  -0.032  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.266   0.340   0.270  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.479   1.454   0.339  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.132   1.340   0.105  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.577   0.093  -0.201  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.569  -1.143   0.346  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.048   0.451   1.098  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.883   0.339  -0.712  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.004   1.495   0.492  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.605  -0.124   1.293  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.240  -1.063  -1.022  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.640   0.549  -1.706  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.670   1.537  -0.306  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.305  -1.804  -0.099  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.310   0.422   0.450  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.860   2.456   0.574  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.481   2.188   0.149  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5   22
CONECT    5    6   14
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   25
CONECT   13   14   14   26
END
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SMILES for HMDB0302263 ((E)-Butylidene phthalide)

CCC\C=C1/OC(=O)C2=CC=CC=C12
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INCHI for HMDB0302263 ((E)-Butylidene phthalide)

InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ButylidenephthalideChEBI
3-Butylidene-1(3H)-isobenzofuranoneMeSH
N-ButylidenephthalideMeSH
Chemical FormulaC12H12O2
Average Molecular Weight188.226
Monoisotopic Molecular Weight188.083729626
IUPAC Name(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one
Traditional NameZ-butylidenephthalide
CAS Registry NumberNot Available
SMILES
CCC\C=C1/OC(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
InChI KeyWMBOCUXXNSOQHM-FLIBITNWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentIsobenzofuranones
Alternative Parents
Substituents
  • Isobenzofuranone
  • Benzenoid
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.02ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.28 m³·mol⁻¹ChemAxon
Polarizability20.96 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
AllCCS[M+H]+141.44932859911
AllCCS[M+H-H2O]+137.08232859911
AllCCS[M+Na]+146.69332859911
AllCCS[M+NH4]+145.51932859911
AllCCS[M-H]-145.24732859911
AllCCS[M+Na-2H]-145.52932859911
AllCCS[M+HCOO]-145.93232859911
DeepCCS[M-2H]-179.65830932474
DeepCCS[M+Na]+155.22830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.919 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2678.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid556.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid373.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid435.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid695.7 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 Acid812.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1425.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid523.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1556.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid488.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid541.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate575.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA480.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water69.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 10V, Positive-QTOFsplash10-000i-2900000000-8ae9e1a01eaa6fecf1b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 20V, Positive-QTOFsplash10-000i-5900000000-f3bbe4d26792fe9d65332016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 40V, Positive-QTOFsplash10-0pbc-9100000000-3c7f96234901b9d9e9332016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 10V, Negative-QTOFsplash10-000i-0900000000-95d702d187abea157d2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 20V, Negative-QTOFsplash10-000f-0900000000-551a78bdb3bd751e39882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 40V, Negative-QTOFsplash10-0006-3900000000-f234896ae771c1f4eb202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 10V, Positive-QTOFsplash10-000i-0900000000-18975ec6e59c754be61e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 20V, Positive-QTOFsplash10-000b-0900000000-6eebf85402bef8698a162021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 40V, Positive-QTOFsplash10-0ar9-9600000000-82c62a98392b22d4237c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 10V, Negative-QTOFsplash10-000i-0900000000-0efd5563391c35d6cf2a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 20V, Negative-QTOFsplash10-000i-0900000000-03cc6cd126f49f6326542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Butylidene phthalide 40V, Negative-QTOFsplash10-0a4i-2900000000-fe566d20babcbcbca0ce2021-10-21Wishart 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 IDFDB003934
KNApSAcK IDC00029489
Chemspider ID557578
KEGG Compound IDC16924
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID68233
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available