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Showing metabocard for Arctinone A acetate (HMDB0302307)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:46:03 UTC
Update Date2021-09-23 16:46:04 UTC
HMDB IDHMDB0302307
Secondary Accession NumbersNone
Metabolite Identification
Common NameArctinone A acetate
DescriptionArctinone a acetate 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 a acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone a acetate can be found in burdock, which makes arctinone a acetate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302307 (Arctinone A acetate)


  Mrv0541 02241223332D          

 20 21  0  0  0  0            999 V2000
   -3.0393    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.9767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -2.5689    0.0000 C   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 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302307 (Arctinone A acetate)

HMDB0302307
     RDKit          3D
Arctinone A acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    8.4772   -0.4312   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -0.1943   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.0060   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    0.2225   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.3959   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.3486   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    0.1378   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -0.2130   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.6125   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.0665   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -1.2688    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -2.1874    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -3.4273    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -1.7842    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -0.4255    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    0.2331    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    1.6968   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -0.4300    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.7373    0.1795 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.9129   -0.1514 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117   -1.5160   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   -0.0469    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503    0.0529   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    2.3290   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    2.2550   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.6985   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.6865   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -1.9949    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -2.4084   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477    1.8833   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514    2.1962    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.1570    0.3086 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
  7 20  1  0
 20  4  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 14 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END
Download

3D SDF for HMDB0302307 (Arctinone A acetate)


  Mrv0541 02241223332D          

 20 21  0  0  0  0            999 V2000
   -3.0393    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.9767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -2.5689    0.0000 C   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 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302307

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3

> <INCHI_KEY>
FTJMUOBDALJHSD-UHFFFAOYSA-N

> <FORMULA>
C15H12O3S2

> <MOLECULAR_WEIGHT>
304.384

> <EXACT_MASS>
304.02278563

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.325694219760486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.608436364333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.520735160972826

> <JCHEM_PKA_STRONGEST_BASIC>
-6.989422576511899

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
76.4718

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302307 (Arctinone A acetate)

HMDB0302307
     RDKit          3D
Arctinone A acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    8.4772   -0.4312   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -0.1943   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.0060   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    0.2225   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.3959   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.3486   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    0.1378   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -0.2130   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.6125   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.0665   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -1.2688    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -2.1874    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -3.4273    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -1.7842    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -0.4255    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    0.2331    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    1.6968   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -0.4300    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.7373    0.1795 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.9129   -0.1514 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117   -1.5160   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   -0.0469    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503    0.0529   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    2.3290   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    2.2550   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.6985   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.6865   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -1.9949    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -2.4084   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477    1.8833   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514    2.1962    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.1570    0.3086 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
  7 20  1  0
 20  4  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 14 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END
Download

PDB for HMDB0302307 (Arctinone A acetate)

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      -5.673   4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.458   3.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.592   2.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.376   1.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.376  -0.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.891  -0.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.945   0.607   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.891   1.823   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.673  -0.472   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.486  -0.607   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       0.540   0.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.486   1.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.971   1.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.971  -0.202   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.187  -1.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.052  -2.634   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.701  -3.444   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.675  -3.444   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.216  -4.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.270  -4.795   0.000  0.00  0.00           C+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   11                                                  
CONECT    8    4    7                                                       
CONECT    9   15                                                            
CONECT   10   11   14                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   19                                                            
CONECT   19   17   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
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3D PDB for HMDB0302307 (Arctinone A acetate)

COMPND    HMDB0302307
HETATM    1  C1  UNL     1       8.477  -0.431  -0.540  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.029  -0.194  -0.491  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.842   0.006  -0.455  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.403   0.223  -0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.716   1.396  -0.558  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.378   1.349  -0.474  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.812   0.138  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.393  -0.213  -0.107  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.692   0.612  -0.179  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.908   0.067  -0.021  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.993  -1.269   0.200  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.105  -2.187   0.412  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.823  -3.427   0.596  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.510  -1.784   0.427  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.661  -0.425   0.216  1.00  0.00           O  
HETATM   16  C14 UNL     1      -5.863   0.233   0.179  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.900   1.697  -0.056  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.919  -0.430   0.346  1.00  0.00           O  
HETATM   19  S1  UNL     1      -0.314  -1.737   0.180  1.00  0.00           S  
HETATM   20  S2  UNL     1       3.138  -0.913  -0.151  1.00  0.00           S  
HETATM   21  H1  UNL     1       8.712  -1.516  -0.636  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.998  -0.047   0.362  1.00  0.00           H  
HETATM   23  H3  UNL     1       8.850   0.053  -1.466  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.294   2.329  -0.742  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.742   2.255  -0.584  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.536   1.698  -0.363  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.837   0.687  -0.068  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.943  -1.995   1.444  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.125  -2.408  -0.271  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.948   1.883  -1.157  1.00  0.00           H  
HETATM   31  H11 UNL     1      -6.751   2.196   0.441  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.958   2.157   0.309  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5   20
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   20
CONECT    8    9    9   19
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   19
CONECT   12   13   13   14
CONECT   14   15   28   29
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   30   31   32
END
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SMILES for HMDB0302307 (Arctinone A acetate)

CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)COC(C)=O
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INCHI for HMDB0302307 (Arctinone A acetate)

InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-oxo-2-[5'-(Prop-1-yn-1-yl)-[2,2'-bithiophene]-5-yl]ethyl acetic acidGenerator
Arctinone a acetic acidGenerator
Chemical FormulaC15H12O3S2
Average Molecular Weight304.384
Monoisotopic Molecular Weight304.02278563
IUPAC Name2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl acetate
Traditional Name2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl acetate
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)COC(C)=O
InChI Identifier
InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3
InChI KeyFTJMUOBDALJHSD-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 ketone
  • Aryl alkyl ketone
  • 2,5-disubstituted thiophene
  • Alpha-acyloxy ketone
  • Thiophene
  • Heteroaromatic compound
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen 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
logP3.75ALOGPS
logP3.61ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.52ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.47 m³·mol⁻¹ChemAxon
Polarizability32.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+167.16732859911
AllCCS[M+H-H2O]+163.68632859911
AllCCS[M+Na]+171.32432859911
AllCCS[M+NH4]+170.39632859911
AllCCS[M-H]-166.94532859911
AllCCS[M+Na-2H]-166.732859911
AllCCS[M+HCOO]-166.57132859911
DeepCCS[M+H]+162.830932474
DeepCCS[M-H]-160.44230932474
DeepCCS[M-2H]-193.45230932474
DeepCCS[M+Na]+168.89430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 10V, Positive-QTOFsplash10-0a4i-2196000000-8c2e62580692b3aa1fd72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 20V, Positive-QTOFsplash10-0002-2391000000-332b2b2840f1b43372b82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 40V, Positive-QTOFsplash10-0udi-9250000000-ceb69c13dc4da44f9bb92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 10V, Negative-QTOFsplash10-0pbc-9135000000-8c723e1537c1d37c0f932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 20V, Negative-QTOFsplash10-0a4i-9240000000-a283237dd82038a2b87d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 40V, Negative-QTOFsplash10-0a4l-9300000000-fdcc35edebbade478b522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 10V, Positive-QTOFsplash10-0a4i-0069000000-2db54e474803a4607c8d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 20V, Positive-QTOFsplash10-0002-0090000000-fe9635c3a79c6e6f45252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 40V, Positive-QTOFsplash10-0udi-4890000000-701b90f3660992eee9df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 10V, Negative-QTOFsplash10-0udi-0069000000-efa0c0ca81a54a7ee3942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 20V, Negative-QTOFsplash10-0ue9-0090000000-c3e055f474ac1ead10c82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinone A acetate 40V, Negative-QTOFsplash10-0uk9-4950000000-ee35b49756eda1261c6b2021-10-21Wishart 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 IDFDB004087
KNApSAcK IDNot Available
Chemspider ID59696670
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