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Showing metabocard for Arctinal (HMDB0302302)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:43:42 UTC
Update Date2021-09-23 16:43:42 UTC
HMDB IDHMDB0302302
Secondary Accession NumbersNone
Metabolite Identification
Common NameArctinal
DescriptionArctinal 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. Arctinal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Arctinal can be found in burdock, which makes arctinal a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302302 (Arctinal)


  Mrv0541 02241223412D          

 15 16  0  0  0  0            999 V2000
   -3.0534    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.3202    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  2  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 HMDB0302302 (Arctinal)

HMDB0302302
     RDKit          3D
Arctinal
 23 24  0  0  0  0  0  0  0  0999 V2000
    6.1495    0.0308    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.0573    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    0.0963    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1468    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    0.0722   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.1405   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    0.2800   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    0.3793   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    0.3474   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.4533   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.5823    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.7141    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    0.7153    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.5526    1.2453 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.3113    0.9985 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.0406    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.7925    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.9788    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.0411   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.0904   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.2393   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    0.4421   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    0.8051    2.1504 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  2  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
M  END
Download

3D SDF for HMDB0302302 (Arctinal)


  Mrv0541 02241223412D          

 15 16  0  0  0  0            999 V2000
   -3.0534    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.3202    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  2  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>
HMDB0302302

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3

> <INCHI_KEY>
ZEAXBOPUTILUGH-UHFFFAOYSA-N

> <FORMULA>
C12H8OS2

> <MOLECULAR_WEIGHT>
232.321

> <EXACT_MASS>
232.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.087250432969007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.139413826

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.519698802263811

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302302 (Arctinal)

HMDB0302302
     RDKit          3D
Arctinal
 23 24  0  0  0  0  0  0  0  0999 V2000
    6.1495    0.0308    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.0573    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    0.0963    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1468    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    0.0722   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.1405   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    0.2800   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    0.3793   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    0.3474   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.4533   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.5823    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.7141    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    0.7153    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.5526    1.2453 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.3113    0.9985 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.0406    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.7925    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.9788    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.0411   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.0904   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.2393   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    0.4421   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    0.8051    2.1504 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  2  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
M  END
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PDB for HMDB0302302 (Arctinal)

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      -5.700   2.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.467   2.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.622   0.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.389  -0.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.389  -2.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.848  -2.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.925  -1.232   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.848   0.000   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.700  -2.309   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.159  -2.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.925  -2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.925  -0.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.615  -1.232   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       1.540  -2.464   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 HMDB0302302 (Arctinal)

COMPND    HMDB0302302
HETATM    1  C1  UNL     1       6.150   0.031   1.281  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.757   0.057   0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.609   0.096   0.466  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.213   0.147   0.048  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.710   0.072  -1.224  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.386   0.140  -1.372  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.367   0.280  -0.241  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.836   0.379  -0.123  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.717   0.347  -1.158  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.028   0.453  -0.844  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.349   0.582   0.480  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.686   0.714   1.087  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.678   0.715   0.370  1.00  0.00           O  
HETATM   14  S1  UNL     1      -2.822   0.553   1.245  1.00  0.00           S  
HETATM   15  S2  UNL     1       0.803   0.311   0.998  1.00  0.00           S  
HETATM   16  H1  UNL     1       6.855  -0.041   0.425  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.378  -0.793   1.961  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.315   0.979   1.856  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.416  -0.041  -2.072  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.128   0.090  -2.357  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.388   0.239  -2.221  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.857   0.442  -1.589  1.00  0.00           H  
HETATM   23  H8  UNL     1      -5.736   0.805   2.150  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   13   23
END
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SMILES for HMDB0302302 (Arctinal)

CC#CC1=CC=C(S1)C1=CC=C(S1)C=O
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INCHI for HMDB0302302 (Arctinal)

InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H8OS2
Average Molecular Weight232.321
Monoisotopic Molecular Weight232.001656258
IUPAC Name5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde
Traditional Name5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C=O
InChI Identifier
InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3
InChI KeyZEAXBOPUTILUGH-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
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Thiophene
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • 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
logP3.93ALOGPS
logP4.14ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.8 m³·mol⁻¹ChemAxon
Polarizability25.09 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]+146.84232859911
AllCCS[M+H-H2O]+142.69232859911
AllCCS[M+Na]+151.81732859911
AllCCS[M+NH4]+150.70432859911
AllCCS[M-H]-143.64832859911
AllCCS[M+Na-2H]-143.38232859911
AllCCS[M+HCOO]-143.20532859911
DeepCCS[M+H]+144.47430932474
DeepCCS[M-H]-142.07830932474
DeepCCS[M-2H]-176.37530932474
DeepCCS[M+Na]+151.01630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 10V, Positive-QTOFsplash10-001i-0190000000-06a4475b6eebe57b00da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 20V, Positive-QTOFsplash10-03l0-2960000000-9013f704f833516dd7c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 40V, Positive-QTOFsplash10-0udi-9420000000-5c4d7531a1d44b902df22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 10V, Negative-QTOFsplash10-001i-1590000000-2d2ad2fd077f919fb6342016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 20V, Negative-QTOFsplash10-053r-1930000000-cfbc48bb0b1e19ef09ee2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 40V, Negative-QTOFsplash10-05ai-9500000000-800bed62f6e396486f912016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 10V, Positive-QTOFsplash10-001i-0090000000-b58ce0e34630a05faffc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 20V, Positive-QTOFsplash10-001i-0090000000-0ddf8d3795ceef3068802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 40V, Positive-QTOFsplash10-0fc0-5920000000-5c9fd330650766f81b872021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 10V, Negative-QTOFsplash10-001i-0290000000-215dceef554f8aef3c9e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 20V, Negative-QTOFsplash10-001i-0190000000-f0bdca2294193de5ed952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinal 40V, Negative-QTOFsplash10-0uyi-2930000000-3d83bcf3be866b2b7cdb2021-10-21Wishart 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 IDFDB004081
KNApSAcK IDNot Available
Chemspider ID32700600
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