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Showing metabocard for Arctinone (HMDB0302305)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:45:08 UTC
Update Date2021-09-23 16:45:09 UTC
HMDB IDHMDB0302305
Secondary Accession NumbersNone
Metabolite Identification
Common NameArctinone
DescriptionArctinone b is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinone b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone b can be found in burdock, which makes arctinone b a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302305 (Arctinone)


  Mrv0541 02241223382D          

 16 17  0  0  0  0            999 V2000
   -3.0518    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.9074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302305 (Arctinone)

HMDB0302305
     RDKit          3D
Arctinone
 26 27  0  0  0  0  0  0  0  0999 V2000
    6.2555    1.8319    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    1.3320    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.9046    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.3996    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.4048   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.7364   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.2615   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.4679   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.1758   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.1864   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.4782   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.3120   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    0.5233    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.8783   -1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    0.1760    0.2258 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6545    0.7150 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    2.8641    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909    1.7756    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    1.1468    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.7339   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.3842   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.7204   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -1.7324   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    0.5315    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    1.5687    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    0.2206    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
  7 16  1  0
 16  4  1  0
 15  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0302305 (Arctinone)


  Mrv0541 02241223382D          

 16 17  0  0  0  0            999 V2000
   -3.0518    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.9074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302305

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3

> <INCHI_KEY>
UPOWHCBUDJLAIB-UHFFFAOYSA-N

> <FORMULA>
C13H10OS2

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.195853880224327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.984559

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.897476430483135

> <JCHEM_PKA_STRONGEST_BASIC>
-7.78295894500755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.6181

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302305 (Arctinone)

HMDB0302305
     RDKit          3D
Arctinone
 26 27  0  0  0  0  0  0  0  0999 V2000
    6.2555    1.8319    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    1.3320    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.9046    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.3996    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.4048   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.7364   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.2615   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.4679   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.1758   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.1864   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.4782   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.3120   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    0.5233    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.8783   -1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    0.1760    0.2258 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6545    0.7150 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    2.8641    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909    1.7756    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    1.1468    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.7339   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.3842   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.7204   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -1.7324   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    0.5315    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    1.5687    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    0.2206    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
  7 16  1  0
 16  4  1  0
 15  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0302305 (Arctinone)

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      -5.697   3.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.465   2.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.619   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.387   0.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.387  -1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.847  -1.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.923  -0.461   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.847   0.769   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.697  -1.539   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.003  -3.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.157  -2.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.925  -1.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.925   0.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.539   0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.616  -0.461   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       1.539  -1.694   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    4    7                                                       
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    7   14   16                                                  
CONECT   16   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0302305 (Arctinone)

COMPND    HMDB0302305
HETATM    1  C1  UNL     1       6.255   1.832   2.123  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.038   1.332   1.465  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.049   0.905   0.919  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.844   0.400   0.281  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.739  -0.405  -0.826  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.504  -0.736  -1.223  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.456  -0.261  -0.514  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.992  -0.468  -0.727  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.652  -1.176  -1.673  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.992  -1.186  -1.621  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.587  -0.478  -0.612  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.019  -0.312  -0.311  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.382   0.523   0.862  1.00  0.00           C  
HETATM   14  O1  UNL     1      -5.832  -0.878  -1.053  1.00  0.00           O  
HETATM   15  S1  UNL     1      -2.249   0.176   0.226  1.00  0.00           S  
HETATM   16  S2  UNL     1       1.212   0.655   0.715  1.00  0.00           S  
HETATM   17  H1  UNL     1       6.504   2.864   1.767  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.191   1.776   3.225  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.106   1.147   1.838  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.674  -0.734  -1.328  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.327  -1.384  -2.110  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.071  -1.720  -2.455  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.632  -1.732  -2.344  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.609   0.532   1.637  1.00  0.00           H  
HETATM   25  H9  UNL     1      -5.507   1.569   0.484  1.00  0.00           H  
HETATM   26  H10 UNL     1      -6.372   0.221   1.257  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5   16
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   16
CONECT    8    9    9   15
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   15
CONECT   12   13   14   14
CONECT   13   24   25   26
END
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SMILES for HMDB0302305 (Arctinone)

CC#CC1=CC=C(S1)C1=CC=C(S1)C(C)=O
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INCHI for HMDB0302305 (Arctinone)

InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3
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SynonymsNot Available
Chemical FormulaC13H10OS2
Average Molecular Weight246.348
Monoisotopic Molecular Weight246.017306322
IUPAC Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one
Traditional Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethanone
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(C)=O
InChI Identifier
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3
InChI KeyUPOWHCBUDJLAIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • Aryl alkyl ketone
  • Aryl ketone
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP4.37ALOGPS
logP3.98ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.9ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.62 m³·mol⁻¹ChemAxon
Polarizability27.2 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]+151.14732859911
AllCCS[M+H-H2O]+147.09232859911
AllCCS[M+Na]+156.00732859911
AllCCS[M+NH4]+154.9232859911
AllCCS[M-H]-149.72232859911
AllCCS[M+Na-2H]-149.49532859911
AllCCS[M+HCOO]-149.36632859911
DeepCCS[M+H]+147.95130932474
DeepCCS[M-H]-145.58630932474
DeepCCS[M-2H]-179.60330932474
DeepCCS[M+Na]+154.38330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 10V, Positive-QTOFsplash10-002b-0090000000-4bee3327a78bc87eaa222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 20V, Positive-QTOFsplash10-0092-2690000000-87527d0df9c322c60c2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 40V, Positive-QTOFsplash10-0udi-9520000000-7bda51942d1d51e8ff282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 10V, Negative-QTOFsplash10-0002-0190000000-86bcee52c27a34cb6c792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 20V, Negative-QTOFsplash10-0f7k-1890000000-38f1605e6a5074ad8b892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 40V, Negative-QTOFsplash10-000i-9500000000-f4fa2ec8fa2eb22f504c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 10V, Positive-QTOFsplash10-0002-0090000000-192eaec658d55e92b9882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 20V, Positive-QTOFsplash10-0002-0090000000-192eaec658d55e92b9882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 40V, Positive-QTOFsplash10-0201-4920000000-eaa049275ec6493fabbb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 10V, Negative-QTOFsplash10-0002-0090000000-6614f8458d374f2fa95f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 20V, Negative-QTOFsplash10-0002-0090000000-46435c014445ec237e2b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone 40V, Negative-QTOFsplash10-053u-1920000000-3115a788487b2868b8dc2021-10-21Wishart 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 IDFDB004085
KNApSAcK IDNot Available
Chemspider ID8190390
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