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Showing metabocard for Arctinol A (HMDB0302304)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:44:42 UTC
Update Date2021-09-23 16:44:42 UTC
HMDB IDHMDB0302304
Secondary Accession NumbersNone
Metabolite Identification
Common NameArctinol A
DescriptionArctinol a 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. Arctinol a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinol a can be found in burdock, which makes arctinol a a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302304 (Arctinol A)


  Mrv0541 02241223372D          

 15 16  0  0  0  0            999 V2000
   -2.6407    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.9079    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 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302304 (Arctinol A)

HMDB0302304
     RDKit          3D
Arctinol A
 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7497   -0.4165    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -0.2283    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -0.0615    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.1209   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    1.0666   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.0463   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.0889   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -0.0997    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -1.0589    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -1.0768    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -0.1323    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    0.0424   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.9177    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.7436   -0.6695 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.7547    0.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -0.4825    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.4419   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.3812   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.8002   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.7859   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.8001    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.8140    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.3927   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.9798    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    1.8390    0.5276 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
 11 14  1  0
  7 15  1  0
 15  4  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0302304 (Arctinol A)


  Mrv0541 02241223372D          

 15 16  0  0  0  0            999 V2000
   -2.6407    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.9079    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 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302304

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3

> <INCHI_KEY>
APCVAJQBZZMWEY-UHFFFAOYSA-N

> <FORMULA>
C12H10OS2

> <MOLECULAR_WEIGHT>
234.337

> <EXACT_MASS>
234.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.0308291269559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6595617139999996

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369674224971721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0745044939973685

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.0312

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302304 (Arctinol A)

HMDB0302304
     RDKit          3D
Arctinol A
 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7497   -0.4165    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -0.2283    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -0.0615    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.1209   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    1.0666   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.0463   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.0889   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -0.0997    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -1.0589    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -1.0768    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -0.1323    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    0.0424   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.9177    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.7436   -0.6695 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.7547    0.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -0.4825    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.4419   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.3812   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.8002   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.7859   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.8001    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.8140    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.3927   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.9798    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    1.8390    0.5276 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
 11 14  1  0
  7 15  1  0
 15  4  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0302304 (Arctinol A)

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      -4.929   3.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.697   2.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.851   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.619   0.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.619  -1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.078  -1.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.153  -0.461   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.078   0.770   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       4.776  -3.697   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.929  -2.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.697  -1.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.697   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.386  -0.461   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       2.310  -1.695   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   14                                                  
CONECT    8    4    7                                                       
CONECT    9   10                                                            
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    7   13   15                                                  
CONECT   15   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0302304 (Arctinol A)

COMPND    HMDB0302304
HETATM    1  C1  UNL     1       6.750  -0.417   0.367  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.311  -0.228   0.172  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.126  -0.061   0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.685   0.121  -0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.046   1.067  -0.888  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.695   1.046  -0.883  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.090   0.089  -0.125  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.365  -0.100   0.013  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.972  -1.059   0.773  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.321  -1.077   0.776  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.958  -0.132   0.018  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.451   0.042  -0.134  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.853   0.918   0.867  1.00  0.00           O  
HETATM   14  S1  UNL     1      -2.668   0.744  -0.670  1.00  0.00           S  
HETATM   15  S2  UNL     1       1.394  -0.755   0.559  1.00  0.00           S  
HETATM   16  H1  UNL     1       6.957  -0.482   1.463  1.00  0.00           H  
HETATM   17  H2  UNL     1       7.253   0.442  -0.104  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.098  -1.381  -0.061  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.661   1.800  -1.467  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.106   1.786  -1.477  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.381  -1.800   1.369  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.927  -1.814   1.359  1.00  0.00           H  
HETATM   23  H8  UNL     1      -5.674   0.393  -1.140  1.00  0.00           H  
HETATM   24  H9  UNL     1      -5.874  -0.980   0.002  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.729   1.839   0.528  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5   15
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   14
CONECT   12   13   23   24
CONECT   13   25
END
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SMILES for HMDB0302304 (Arctinol A)

CC#CC1=CC=C(S1)C1=CC=C(CO)S1
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INCHI for HMDB0302304 (Arctinol A)

InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H10OS2
Average Molecular Weight234.337
Monoisotopic Molecular Weight234.017306322
IUPAC Name{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}methanol
Traditional Name{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}methanol
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(CO)S1
InChI Identifier
InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3
InChI KeyAPCVAJQBZZMWEY-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
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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
logP3.66ALOGPS
logP3.66ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.37ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.03 m³·mol⁻¹ChemAxon
Polarizability26.03 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]+148.1632859911
AllCCS[M+H-H2O]+144.04932859911
AllCCS[M+Na]+153.08932859911
AllCCS[M+NH4]+151.98732859911
AllCCS[M-H]-148.58432859911
AllCCS[M+Na-2H]-148.52832859911
AllCCS[M+HCOO]-148.58132859911
DeepCCS[M+H]+147.55230932474
DeepCCS[M-H]-145.15630932474
DeepCCS[M-2H]-179.65430932474
DeepCCS[M+Na]+154.31630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 10V, Positive-QTOFsplash10-00kr-0190000000-64fac51aa9ae546788c72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 20V, Positive-QTOFsplash10-030a-4960000000-e8cc9e6eb5324add91e12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 40V, Positive-QTOFsplash10-0udi-9610000000-05753b8b32395d6249ac2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 10V, Negative-QTOFsplash10-0f89-1790000000-4b19abc63323fe711fec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 20V, Negative-QTOFsplash10-0zgi-1950000000-96e5194082efa3151cdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 40V, Negative-QTOFsplash10-0f8i-9500000000-02c825da6c2aada29e542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 10V, Positive-QTOFsplash10-000i-0090000000-c1cc1e3b35d73afe64792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 20V, Positive-QTOFsplash10-000i-0090000000-22699249d9c587e3ab132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 40V, Positive-QTOFsplash10-0f9x-4920000000-590b29181fafe4c69c8f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 10V, Negative-QTOFsplash10-001i-0390000000-abcf4f043d008b446ae82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 20V, Negative-QTOFsplash10-001i-1590000000-3b295fe826571db853752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol A 40V, Negative-QTOFsplash10-05ai-5910000000-7685ce891b1c9b4993012021-10-21Wishart 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 IDFDB004083
KNApSAcK IDNot Available
Chemspider ID32698836
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