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Showing metabocard for Ligusticide (HMDB0302720)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:04:50 UTC
Update Date2021-09-23 20:04:51 UTC
HMDB IDHMDB0302720
Secondary Accession NumbersNone
Metabolite Identification
Common NameLigusticide
DescriptionLigusticide, also known as ligustilide, (E)-isomer or (Z)-ligustilide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Ligusticide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ligusticide can be found in lovage, which makes ligusticide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302720 (Ligusticide)


  Mrv1533007131513432D          

 15 16  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4358   -0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
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3D MOL for HMDB0302720 (Ligusticide)

HMDB0302720
     RDKit          3D
Ligusticide
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.5579   -0.1284    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -0.2582    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.0895    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    1.1256    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.0761    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.2229    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.0534    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -3.3104    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.2100    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.0554    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    1.1663    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.7863    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.6330    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -1.5452    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.9587    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.8091    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.1646   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.8916   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.7808    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.5984   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.7338    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.0904   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.9288    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.7109   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814    1.1225   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    1.4188    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.9616    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.5932    0.4333 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  1  0
 12 13  1  0
 13 14  2  0
 10  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
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
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3D SDF for HMDB0302720 (Ligusticide)


  Mrv1533007131513432D          

 15 16  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4358   -0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302720

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-

> <INCHI_KEY>
IQVQXVFMNOFTMU-FLIBITNWSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.242

> <EXACT_MASS>
190.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.44194091018736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.7349952670000004

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.084769885719521

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.04110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302720 (Ligusticide)

HMDB0302720
     RDKit          3D
Ligusticide
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.5579   -0.1284    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -0.2582    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.0895    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    1.1256    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.0761    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.2229    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.0534    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -3.3104    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.2100    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.0554    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    1.1663    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.7863    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.6330    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -1.5452    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.9587    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.8091    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.1646   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.8916   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.7808    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.5984   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.7338    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.0904   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.9288    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.7109   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814    1.1225   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    1.4188    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.9616    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.5932    0.4333 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  1  0
 12 13  1  0
 13 14  2  0
 10  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
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0302720 (Ligusticide)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       2.680  -1.012   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    3   11   15                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    8    9   14                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0302720 (Ligusticide)

COMPND    HMDB0302720
HETATM    1  C1  UNL     1       4.558  -0.128   0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.041  -0.258   0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.437   1.090   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.961   1.126   0.064  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.163   0.076   0.170  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.631  -1.223   0.306  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.476  -2.053   0.388  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.465  -3.310   0.518  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.662  -1.210   0.297  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.304   0.055   0.168  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.278   1.166   0.052  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.699   0.786   0.081  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.030  -0.633   0.227  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.098  -1.545   0.326  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.022  -0.959   0.792  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.908   0.809   0.680  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.874  -0.165  -0.840  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.748  -0.892  -0.617  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.723  -0.781   1.163  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.811   1.598  -0.860  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.796   1.734   0.900  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.440   2.090  -0.037  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.100   1.929   0.874  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.063   1.711  -0.919  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.181   1.123  -0.895  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.256   1.419   0.835  1.00  0.00           H  
HETATM   27  H13 UNL     1      -5.088  -0.962   0.257  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.413  -2.593   0.433  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   10
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   14   27
CONECT   14   28
END
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SMILES for HMDB0302720 (Ligusticide)

[H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2
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INCHI for HMDB0302720 (Ligusticide)

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
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Synonyms
ValueSource
Z-LigustilideMeSH
Ligustilide, (e)-isomerMeSH
Ligustilide, (Z)-isomerMeSH
(Z)-LigustilideChEMBL
Chemical FormulaC12H14O2
Average Molecular Weight190.242
Monoisotopic Molecular Weight190.099379691
IUPAC Name(3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
Traditional Name(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
CAS Registry NumberNot Available
SMILES
[H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2
InChI Identifier
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
InChI KeyIQVQXVFMNOFTMU-FLIBITNWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • 2-furanone
  • Dihydrofuran
  • 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
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP3.48ALOGPS
logP2.73ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.04 m³·mol⁻¹ChemAxon
Polarizability21.44 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]+143.632859911
AllCCS[M+H-H2O]+139.3732859911
AllCCS[M+Na]+148.67532859911
AllCCS[M+NH4]+147.5432859911
AllCCS[M-H]-147.80532859911
AllCCS[M+Na-2H]-148.20132859911
AllCCS[M+HCOO]-148.73232859911
DeepCCS[M+H]+149.15930932474
DeepCCS[M-H]-146.76430932474
DeepCCS[M-2H]-180.82330932474
DeepCCS[M+Na]+155.50130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 10V, Positive-QTOFsplash10-0006-3900000000-df63f7ba708218730e1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 20V, Positive-QTOFsplash10-0006-6900000000-bb0e90d13b2a41a2f2522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 40V, Positive-QTOFsplash10-0zi3-9100000000-a8552493184912c224392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 10V, Negative-QTOFsplash10-000i-0900000000-da55f68b7672778c66842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 20V, Negative-QTOFsplash10-000j-1900000000-b2cafbc59a05197f25e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 40V, Negative-QTOFsplash10-004l-8900000000-fc5da55ccfb2f546ca152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 10V, Positive-QTOFsplash10-0006-0900000000-7ff30d8e0cfa02fe9c4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 20V, Positive-QTOFsplash10-0007-1900000000-bdad7b324fe8da82f4e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 40V, Positive-QTOFsplash10-056r-9200000000-251a212e9f8b639d30552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 10V, Negative-QTOFsplash10-000i-0900000000-a493b7c2edf19b82b3952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 20V, Negative-QTOFsplash10-000i-0900000000-a6c8bd673107d5988fb12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ligusticide 40V, Negative-QTOFsplash10-05qj-4900000000-47d9822341e987015ea22021-10-21Wishart 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 IDFDB005927
KNApSAcK IDC00032553
Chemspider ID4477434
KEGG Compound IDC16987
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319022
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1588231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available