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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:19 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038236

Secondary Accession Numbers

HMDB38236

Metabolite Identification

Common Name

(+)-Fargesin

Description

(+)-Fargesin belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-Fargesin has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make (+)-fargesin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (+)-Fargesin.

Structure

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


  Mrv0541 02241216002D          

 27 31  0  0  0  0            999 V2000
    1.2731   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0252166
     RDKit          3D
Fargesin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.9750   -0.8389   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -0.2792   -0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.3352   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.9723   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.0382   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.4718    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.5235    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.7702    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.5613    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -0.1836    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.1220   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.3548   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.6777   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    2.1004   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    1.2470   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -0.0715   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5151   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -0.7221   -0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    0.1769   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    1.4365   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.7534   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.2558   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.4140    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.1715    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    0.2372    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.8752    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.4727    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -1.9451   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.5869   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -0.3552   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -1.4231   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -1.5625   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.2550    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.6173    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.2836    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.4287    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -1.0919   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    2.3616   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    3.1391   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.5401   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   -0.0945    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    0.2934   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    0.8150   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.8234   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.4612    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.6430    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.7925    3.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.8994    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    2.3157    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END


  Mrv0541 02241216002D          

 27 31  0  0  0  0            999 V2000
    1.2731   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038236

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3

> <INCHI_KEY>
AWOGQCSIVCQXBT-UHFFFAOYSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.701521807592556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.508123658333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.75628675975052

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
96.90530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252166
     RDKit          3D
Fargesin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.9750   -0.8389   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -0.2792   -0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.3352   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.9723   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.0382   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.4718    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.5235    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.7702    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.5613    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -0.1836    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.1220   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.3548   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.6777   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    2.1004   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    1.2470   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -0.0715   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5151   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -0.7221   -0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    0.1769   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    1.4365   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.7534   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.2558   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.4140    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.1715    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    0.2372    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.8752    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.4727    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -1.9451   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.5869   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -0.3552   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -1.4231   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -1.5625   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.2550    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.6173    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.2836    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.4287    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -1.0919   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    2.3616   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    3.1391   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.5401   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   -0.0945    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    0.2934   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    0.8150   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.8234   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.4612    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.6430    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.7925    3.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.8994    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    2.3157    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

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       2.376  -4.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.376  -2.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.756  -1.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136  -2.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -4.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.756  -4.829   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.516  -4.522   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.436  -3.295   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.516  -2.070   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.149  -1.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.997  -0.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.610   1.149   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.690   2.222   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.688   1.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.536   0.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.302  -1.149   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.229  -2.376   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.436   4.063   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.056   4.829   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.829   3.909   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.449   4.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.070   3.909   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.070   2.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.449   1.609   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.677   2.376   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.056   1.609   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.056   0.076   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    2   11   17                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16                                                       
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   14   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   20   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0038236
HETATM    1  C1  UNL     1      -6.563  -1.599   2.025  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.222  -0.714   0.983  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.897  -0.387   0.731  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.910  -0.938   1.510  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.592  -0.618   1.264  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.223   0.243   0.255  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.782   0.539   0.053  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.155   0.789   1.258  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.105   0.205   1.201  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.012  -0.975   0.302  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.164  -1.229  -0.595  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.481  -0.799  -0.105  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.299  -1.632   0.630  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.553  -1.221   1.078  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.984   0.040   0.784  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.187   0.892   0.052  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.930   0.469  -0.393  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.896   2.076  -0.075  1.00  0.00           O  
HETATM   19  C16 UNL     1       7.115   2.017   0.600  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.171   0.700   1.100  1.00  0.00           O  
HETATM   21  O5  UNL     1       1.867  -0.773  -1.876  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.770   0.043  -1.792  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.061  -0.535  -0.674  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.210   0.798  -0.529  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.526   0.475  -0.279  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.551   1.009  -1.042  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.214   1.898  -2.089  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.265  -1.108   2.979  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.142  -2.604   1.897  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.685  -1.680   2.010  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.187  -1.606   2.294  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.844  -1.069   1.896  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.707   1.496  -0.541  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.870   0.904   0.840  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.349  -0.115   2.256  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.723  -1.911   0.831  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.246  -2.362  -0.734  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.994  -2.638   0.883  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.202  -1.867   1.654  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.382   1.207  -0.963  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.995   2.169  -0.074  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.213   2.786   1.399  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.212   0.060  -2.750  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.044   1.080  -1.471  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.696  -1.380  -1.004  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.912   1.469  -1.315  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.733   1.326  -2.900  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.145   2.406  -2.402  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.542   2.665  -1.639  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8   23   33
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   23   36
CONECT   11   12   21   37
CONECT   12   13   13   17
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   20
CONECT   16   17   17   18
CONECT   17   40
CONECT   18   19
CONECT   19   20   41   42
CONECT   21   22
CONECT   22   23   43   44
CONECT   23   45
CONECT   24   25   25   46
CONECT   25   26
CONECT   26   27
CONECT   27   47   48   49
END

HMDB0252166
     RDKit          3D
Fargesin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.9750   -0.8389   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -0.2792   -0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.3352   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.9723   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.0382   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.4718    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.5235    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.7702    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.5613    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -0.1836    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.1220   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.3548   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.6777   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    2.1004   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    1.2470   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -0.0715   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5151   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -0.7221   -0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    0.1769   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    1.4365   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.7534   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.2558   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.4140    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.1715    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    0.2372    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.8752    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.4727    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -1.9451   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.5869   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -0.3552   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -1.4231   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -1.5625   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.2550    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.6173    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.2836    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.4287    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -1.0919   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    2.3616   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    3.1391   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.5401   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   -0.0945    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    0.2934   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    0.8150   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.8234   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.4612    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.6430    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.7925    3.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.8994    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    2.3157    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Planinin	HMDB
2-(3',4'-Dimethoxyphenyl)-6-(3'',4''-methylenedioxyphenyl)-3,7-dioxabicyclo(3,3,0)octane	MeSH, HMDB
Methylpluviatilol	MeSH

Chemical Formula

C₂₁H₂₂O₆

Average Molecular Weight

370.3958

Monoisotopic Molecular Weight

370.141638436

IUPAC Name

5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Traditional Name

5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

CAS Registry Number

68296-27-5

SMILES

COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3

InChI Key

AWOGQCSIVCQXBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Ether
Dialkyl ether
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038236)

Cellular substructure

Membrane (HMDB: HMDB0038236)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038236)

Source

Exogenous

Food

Food (HMDB: HMDB0038236)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038236)

Not Available

Nutrient (HMDB: HMDB0038236)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 136 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	11.89 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0068 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.51	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.91 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	187.826	31661259
DarkChem	[M-H]-	188.592	31661259
DeepCCS	[M+H]+	182.23	30932474
DeepCCS	[M-H]-	179.872	30932474
DeepCCS	[M-2H]-	213.554	30932474
DeepCCS	[M+Na]+	188.781	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.1	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Fargesin	COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1	4091.6	Standard polar	33892256
(+)-Fargesin	COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1	2977.8	Standard non polar	33892256
(+)-Fargesin	COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1	3099.3	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 - (+)-Fargesin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2954000000-dc97ceb769277dd7b7b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Fargesin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Fargesin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Positive-QTOF	splash10-00di-0009000000-0719c876ec6b69aaa67c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Positive-QTOF	splash10-00di-0069000000-31ff2bc485c33551ea7b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Positive-QTOF	splash10-0k9i-5900000000-9b5a175e79366a4b93ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Positive-QTOF	splash10-00di-0009000000-0719c876ec6b69aaa67c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Positive-QTOF	splash10-00di-0069000000-31ff2bc485c33551ea7b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Positive-QTOF	splash10-0k9i-5900000000-9b5a175e79366a4b93ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Positive-QTOF	splash10-00di-0009000000-0719c876ec6b69aaa67c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Positive-QTOF	splash10-00di-0069000000-31ff2bc485c33551ea7b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Positive-QTOF	splash10-0k9i-5900000000-9b5a175e79366a4b93ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Negative-QTOF	splash10-014i-0109000000-cfdecc2f9462c69707d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Negative-QTOF	splash10-0gb9-0029000000-1a97592d2538d16f162e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Negative-QTOF	splash10-0592-3924000000-d08e0504e18f2f87475d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Negative-QTOF	splash10-014i-0109000000-cfdecc2f9462c69707d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Negative-QTOF	splash10-0gb9-0029000000-1a97592d2538d16f162e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Negative-QTOF	splash10-0592-3924000000-d08e0504e18f2f87475d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Negative-QTOF	splash10-014i-0109000000-cfdecc2f9462c69707d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Negative-QTOF	splash10-0gb9-0029000000-1a97592d2538d16f162e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Negative-QTOF	splash10-0592-3924000000-d08e0504e18f2f87475d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Positive-QTOF	splash10-00di-0009000000-0b9c91866a5ed5d4399c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Positive-QTOF	splash10-00di-0129000000-8a25cb1a5777caf17533	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Positive-QTOF	splash10-0gbi-0349000000-bc655799d0444e6810de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 10V, Negative-QTOF	splash10-014i-0009000000-123d5a2cf35418de157f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 20V, Negative-QTOF	splash10-014i-0009000000-e15388426ec6c6144cdf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Fargesin 40V, Negative-QTOF	splash10-00a9-1269000000-7daa9c6808cdf4e4fb25	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017481

KNApSAcK ID

C00000643

Chemspider ID

4478661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320622

PDB ID

Not Available

ChEBI ID

175764

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1866441

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (+)-Fargesin (HMDB0038236)

MOL for HMDB0038236 ((+)-Fargesin)

3D MOL for HMDB0038236 ((+)-Fargesin)

3D SDF for HMDB0038236 ((+)-Fargesin)

3D-SDF for HMDB0038236 ((+)-Fargesin)

PDB for HMDB0038236 ((+)-Fargesin)

3D PDB for HMDB0038236 ((+)-Fargesin)

SMILES for HMDB0038236 ((+)-Fargesin)

INCHI for HMDB0038236 ((+)-Fargesin)

Structure for HMDB0038236 ((+)-Fargesin)

3D Structure for HMDB0038236 ((+)-Fargesin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra