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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:18:40 UTC

Update Date

2021-09-26 23:06:53 UTC

HMDB ID

HMDB0253580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid

Description

irfi-042 belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on irfi-042. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[[2-(2-acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112114192D          

 26 27  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0253580
     RDKit          3D
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]o...
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3145    0.9908   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.7246   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    1.1601   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -0.2078    0.5639 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.3388    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -1.1611   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.3454   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.0356   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -0.4613   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.0649   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    1.2749   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.5483   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.0074   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    0.9568    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.3117    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    1.5691    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.5743    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.2137    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    4.0748    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4213    2.8701   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -1.6662    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.2952    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.1634    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -3.3655    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.5684    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.8662    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    2.0709   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728    0.4189   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421    0.7887   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.6556    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.8511    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.7682   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -2.1718   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.0003   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.3322   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.7392   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.2653   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    1.2738   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    2.1838   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    2.0165   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.7700    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    3.3567    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    2.0500    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4095    2.6899   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.5621    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.9279    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -2.9473    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -4.1469    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -3.8705    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -3.1206    2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  7  1  0
 25  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END


  Mrv1652309112114192D          

 26 27  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SCCC1CC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6S/c1-10-11(2)19-15(9-14(24-19)7-8-26-13(4)20)12(3)18(10)25-17(23)6-5-16(21)22/h14H,5-9H2,1-4H3,(H,21,22)

> <INCHI_KEY>
PWUJEBPWCPKPRQ-UHFFFAOYSA-N

> <FORMULA>
C19H24O6S

> <MOLECULAR_WEIGHT>
380.46

> <EXACT_MASS>
380.129359667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75602690221823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({2-[2-(acetylsulfanyl)ethyl]-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl}oxy)-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.3494526959999993

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.98331173033895

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819040545255172

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
99.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[2-(acetylsulfanyl)ethyl]-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl}oxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253580
     RDKit          3D
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]o...
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3145    0.9908   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.7246   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    1.1601   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -0.2078    0.5639 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.3388    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -1.1611   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.3454   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.0356   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -0.4613   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.0649   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    1.2749   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.5483   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.0074   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    0.9568    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.3117    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    1.5691    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.5743    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.2137    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    4.0748    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4213    2.8701   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -1.6662    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.2952    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.1634    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -3.3655    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.5684    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.8662    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    2.0709   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728    0.4189   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421    0.7887   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.6556    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.8511    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.7682   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -2.1718   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.0003   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.3322   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.7392   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.2653   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    1.2738   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    2.1838   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    2.0165   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.7700    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    3.3567    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    2.0500    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4095    2.6899   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.5621    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.9279    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -2.9473    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -4.1469    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -3.8705    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -3.1206    2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  7  1  0
 25  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      -6.220   2.104   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0      -6.990   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.530   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.220   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    3                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0253580
HETATM    1  C1  UNL     1       8.314   0.991  -1.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.875   0.725  -0.835  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.052   1.160  -1.621  1.00  0.00           O  
HETATM    4  S1  UNL     1       6.303  -0.208   0.564  1.00  0.00           S  
HETATM    5  C3  UNL     1       4.480  -0.339   0.555  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.087  -1.161  -0.629  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.600  -1.345  -0.755  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.855  -0.036  -0.902  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.477  -0.461  -0.488  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.759   0.065  -0.779  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.912   1.275  -1.650  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.872  -0.548  -0.248  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.138  -0.007  -0.547  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.714   0.957   0.266  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.046   1.312   1.269  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.022   1.569   0.027  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.344   2.574   1.108  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.650   3.214   0.909  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.052   4.075   1.734  1.00  0.00           O  
HETATM   20  O5  UNL     1      -7.421   2.870  -0.170  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.752  -1.666   0.558  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.975  -2.295   1.109  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.493  -2.163   0.826  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.366  -3.366   1.693  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.642  -1.568   0.307  1.00  0.00           C  
HETATM   26  O6  UNL     1       2.016  -1.866   0.421  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.562   2.071  -0.922  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.973   0.419  -0.408  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.542   0.789  -2.160  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.026   0.656   0.610  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.226  -0.851   1.518  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.483  -0.768  -1.581  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.525  -2.172  -0.496  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.312  -2.000  -1.580  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.866   0.332  -1.948  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.163   0.739  -0.203  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.192   1.265  -2.484  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.945   1.274  -2.033  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.727   2.184  -1.043  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.117   2.017  -0.984  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.808   0.770   0.097  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.566   3.357   1.089  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.249   2.050   2.078  1.00  0.00           H  
HETATM   44  H18 UNL     1      -8.410   2.690  -0.124  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.707  -1.562   1.490  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.404  -2.928   0.285  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.709  -2.947   1.966  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.126  -4.147   1.441  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.623  -3.870   1.543  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.525  -3.121   2.759  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   26   34
CONECT    8    9   35   36
CONECT    9   10   10   25
CONECT   10   11   12
CONECT   11   37   38   39
CONECT   12   13   21   21
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   19   20
CONECT   20   44
CONECT   21   22   23
CONECT   22   45   46   47
CONECT   23   24   25   25
CONECT   24   48   49   50
CONECT   25   26
END

HMDB0253580
     RDKit          3D
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]o...
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3145    0.9908   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.7246   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    1.1601   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -0.2078    0.5639 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.3388    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -1.1611   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.3454   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.0356   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -0.4613   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.0649   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    1.2749   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.5483   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.0074   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    0.9568    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.3117    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    1.5691    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.5743    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.2137    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    4.0748    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4213    2.8701   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -1.6662    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.2952    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.1634    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -3.3655    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.5684    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.8662    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    2.0709   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728    0.4189   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421    0.7887   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.6556    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.8511    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.7682   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -2.1718   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.0003   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.3322   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.7392   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.2653   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    1.2738   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    2.1838   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    2.0165   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.7700    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    3.3567    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    2.0500    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4095    2.6899   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.5621    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.9279    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -2.9473    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -4.1469    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -3.8705    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -3.1206    2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  7  1  0
 25  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
IRFI 042	MeSH
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoate	Generator
4-[[2-(2-Acetylsulphanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoate	Generator
4-[[2-(2-Acetylsulphanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid	Generator

Chemical Formula

C₁₉H₂₄O₆S

Average Molecular Weight

380.46

Monoisotopic Molecular Weight

380.129359667

IUPAC Name

4-({2-[2-(acetylsulfanyl)ethyl]-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl}oxy)-4-oxobutanoic acid

Traditional Name

4-({2-[2-(acetylsulfanyl)ethyl]-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl}oxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)SCCC1CC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C19H24O6S/c1-10-11(2)19-15(9-14(24-19)7-8-26-13(4)20)12(3)18(10)25-17(23)6-5-16(21)22/h14H,5-9H2,1-4H3,(H,21,22)

InChI Key

PWUJEBPWCPKPRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Coumaran
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.7	ALOGPS
logP	3.35	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	99.3 m³·mol⁻¹	ChemAxon
Polarizability	40.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.873	30932474
DeepCCS	[M-H]-	181.515	30932474
DeepCCS	[M-2H]-	215.363	30932474
DeepCCS	[M+Na]+	190.671	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid	CC(=O)SCCC1CC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1	4231.3	Standard polar	33892256
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid	CC(=O)SCCC1CC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1	2822.5	Standard non polar	33892256
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid	CC(=O)SCCC1CC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1	2985.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fml-9364000000-90633935c1b496b09f8d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7996974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9821225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid (HMDB0253580)

MOL for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D MOL for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D SDF for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D-SDF for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

PDB for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D PDB for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

SMILES for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

INCHI for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

Structure for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D Structure for HMDB0253580 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra