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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:50 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038932

Secondary Accession Numbers

HMDB38932

Metabolite Identification

Common Name

Justisolin

Description

Sesaminol 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. Sesaminol is found, on average, in the highest concentration within sesames (Sesamum orientale). Sesaminol has also been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and flaxseeds (Linum usitatissimum). This could make sesaminol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sesaminol.

Structure

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


  Mrv0541 05061310452D          

 27 32  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  6  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 25 16  1  0  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0258258
     RDKit          3D
Sesaminol
 45 50  0  0  0  0  0  0  0  0999 V2000
    2.7411    2.1495   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.3255   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    1.0718   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.2543   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.3291    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.0812    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.7250   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.0292   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9857   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.2248   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.4395   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.3972    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.2613   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.4663    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -2.0971    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756   -1.5440   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.3365   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.2755   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3048   -0.0273   -1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -0.6785   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -1.9150   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.5223    1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.0829    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.1988    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -1.0977    1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.5996    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.1545   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.5655   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    1.5388   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -0.5668    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    2.1068    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.0454   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.1799   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.5029    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    1.4022   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -1.8873    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -3.0322    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.2120   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -0.8100   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230   -0.0853   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.1467    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.0307    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.5734    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    0.2870    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -1.3717    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
  7  2  1  0
 24  8  1  0
 27  4  1  0
 24 11  1  0
 18 13  1  0
 21 16  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
M  END


  Mrv0541 05061310452D          

 27 32  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  6  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 25 16  1  0  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038932

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2

> <INCHI_KEY>
KQRXQIPRDKVZPW-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.443609092352254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.143134335666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352988645073104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.775197555621054

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
91.72670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258258
     RDKit          3D
Sesaminol
 45 50  0  0  0  0  0  0  0  0999 V2000
    2.7411    2.1495   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.3255   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    1.0718   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.2543   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.3291    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.0812    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.7250   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.0292   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9857   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.2248   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.4395   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.3972    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.2613   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.4663    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -2.0971    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756   -1.5440   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.3365   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.2755   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3048   -0.0273   -1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -0.6785   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -1.9150   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.5223    1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.0829    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.1988    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -1.0977    1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.5996    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.1545   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.5655   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    1.5388   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -0.5668    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    2.1068    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.0454   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.1799   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.5029    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    1.4022   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -1.8873    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -3.0322    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.2120   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -0.8100   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230   -0.0853   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.1467    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.0307    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.5734    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    0.2870    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -1.3717    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
  7  2  1  0
 24  8  1  0
 27  4  1  0
 24 11  1  0
 18 13  1  0
 21 16  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.376  -0.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.709  -1.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.709   1.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.375   3.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.413  -0.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.376   0.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.043  -0.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.043   0.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.042   1.411   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.881   2.943   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.359  -0.229   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.508  -1.375   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.508   1.117   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   15                                                       
CONECT    3   10   16                                                       
CONECT    4   11   17                                                       
CONECT    5   14   18                                                       
CONECT    6   12   23                                                       
CONECT    7   13   22                                                       
CONECT    8   24   25                                                       
CONECT    9   26   27                                                       
CONECT   10    1    3   19                                                  
CONECT   11    4   14   20                                                  
CONECT   12    6   13   19                                                  
CONECT   13    7   12   20                                                  
CONECT   14    5   11   21                                                  
CONECT   15    2   16   24                                                  
CONECT   16    3   15   25                                                  
CONECT   17    4   18   26                                                  
CONECT   18    5   17   27                                                  
CONECT   19   10   12   22                                                  
CONECT   20   11   13   23                                                  
CONECT   21   14                                                            
CONECT   22    7   19                                                       
CONECT   23    6   20                                                       
CONECT   24    8   15                                                       
CONECT   25    8   16                                                       
CONECT   26    9   17                                                       
CONECT   27    9   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

COMPND    HMDB0038932
HETATM    1  O1  UNL     1      -3.164   1.877  -2.105  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.702   0.962  -1.204  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.055   1.040  -0.913  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.587   0.140  -0.027  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.816  -0.825   0.571  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.476  -0.866   0.252  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.885   0.009  -0.628  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.477  -0.011  -0.982  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.764   1.120  -0.637  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.535   0.794  -1.080  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.699  -0.690  -0.923  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.624  -1.079   0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.923  -0.399  -0.013  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.302   0.043  -1.264  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.519   0.679  -1.459  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.394   0.894  -0.411  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.029   0.458   0.846  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.818  -0.173   1.027  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.098   0.814   1.671  1.00  0.00           O  
HETATM   20  C17 UNL     1       7.265   0.993   0.867  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.662   1.500  -0.333  1.00  0.00           O  
HETATM   22  O5  UNL     1       0.951  -0.634   1.325  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.401  -0.848   1.125  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.660  -1.083  -0.317  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.596  -1.612   1.429  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.753  -0.805   1.675  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.884  -0.062   0.482  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.198   1.845  -2.333  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.652   1.790  -1.378  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.834  -1.610   0.701  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.356  -0.149  -2.077  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.611   1.136  -2.141  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.278   1.290  -0.421  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.896  -1.217  -1.857  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.757  -2.162   0.174  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.668  -0.091  -2.135  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.774   1.009  -2.461  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.548  -0.505   2.005  1.00  0.00           H  
HETATM   39  H12 UNL     1       7.724   0.022   0.621  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.948   1.742   1.269  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.693  -1.697   1.781  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.915   0.107   1.428  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.940  -2.099  -0.594  1.00  0.00           H  
HETATM   44  H17 UNL     1      -7.613  -1.490   1.793  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.599  -0.163   2.545  1.00  0.00           H  
CONECT    1    2   28
CONECT    2    3    3    7
CONECT    3    4   29
CONECT    4    5    5   27
CONECT    5    6   25
CONECT    6    7    7   30
CONECT    7    8
CONECT    8    9   24   31
CONECT    9   10
CONECT   10   11   32   33
CONECT   11   12   24   34
CONECT   12   13   22   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   18   38
CONECT   19   20
CONECT   20   21   39   40
CONECT   22   23
CONECT   23   24   41   42
CONECT   24   43
CONECT   25   26
CONECT   26   27   44   45
END

HMDB0258258
     RDKit          3D
Sesaminol
 45 50  0  0  0  0  0  0  0  0999 V2000
    2.7411    2.1495   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.3255   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    1.0718   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.2543   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.3291    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.0812    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.7250   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.0292   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9857   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.2248   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.4395   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.3972    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.2613   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.4663    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -2.0971    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756   -1.5440   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.3365   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.2755   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3048   -0.0273   -1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -0.6785   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -1.9150   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.5223    1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.0829    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.1988    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -1.0977    1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.5996    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.1545   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.5655   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    1.5388   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -0.5668    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    2.1068    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.0454   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.1799   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.5029    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    1.4022   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -1.8873    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -3.0322    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.2120   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760   -0.8100   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230   -0.0853   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.1467    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.0307    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.5734    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    0.2870    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -1.3717    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
  7  2  1  0
 24  8  1  0
 27  4  1  0
 24 11  1  0
 18 13  1  0
 21 16  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Hydroxy-3,4-methylenedioxyphenyl)-6-(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo[3.3.0]octane	HMDB
2-Hydroxy-3',4':4,5-bis(methylenedioxy)-7,9':7',9-diepoxylignan	HMDB
Sesaminol	HMDB

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

Traditional Name

6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

CAS Registry Number

74061-79-3

SMILES

OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2

InChI Key

KQRXQIPRDKVZPW-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
Benzodioxole
Furofuran
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tetrahydrofuran
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038932)
Cytoplasm (HMDB: HMDB0038932)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038932)

Source

Exogenous

Food

Food (HMDB: HMDB0038932)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)
Sesame (FooDB: FOOD00170)

Endogenous

Plant

Plant (HMDB: HMDB0038932)
Poaceae (HMDB: HMDB0038932)

Not Available

Nutrient (HMDB: HMDB0038932)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 - 148 °C	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
Water Solubility	0.35 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.14	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.73 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	6	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]+	183.636	31661259
DarkChem	[M-H]-	181.136	31661259
DeepCCS	[M+H]+	179.862	30932474
DeepCCS	[M-H]-	177.504	30932474
DeepCCS	[M-2H]-	211.556	30932474
DeepCCS	[M+Na]+	186.935	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Justisolin	OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	4244.0	Standard polar	33892256
Justisolin	OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	2948.1	Standard non polar	33892256
Justisolin	OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1	3384.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Justisolin,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1C1OCC3C(C4=CC=C5OCOC5=C4)OCC13)OCO2	3121.6	Semi standard non polar	33892256
Justisolin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1C1OCC3C(C4=CC=C5OCOC5=C4)OCC13)OCO2	3404.5	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 - Justisolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frm-1954000000-5fcbb536cbead076611f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Justisolin GC-MS (1 TMS) - 70eV, Positive	splash10-0ir3-4890600000-92e3f530236adc672dbd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Justisolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Justisolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Justisolin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Justisolin 10V, Positive-QTOF	splash10-00di-0019000000-2c37aa963049d18ab734	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 20V, Positive-QTOF	splash10-00dl-0079000000-c5b0e05de43e303abfdc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 40V, Positive-QTOF	splash10-0udr-5900000000-5a2dd6675757c9a9de36	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 10V, Negative-QTOF	splash10-014i-0109000000-4f4815af4313870d5606	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 20V, Negative-QTOF	splash10-014r-0229000000-e09d79107ba70aa0d0a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 40V, Negative-QTOF	splash10-000j-3902000000-519b92370118356df68b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 10V, Negative-QTOF	splash10-014i-0009000000-9e0ce1bd7a0d0b2c428c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 20V, Negative-QTOF	splash10-014i-0009000000-0ab184238febcc326223	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 40V, Negative-QTOF	splash10-0udr-1249000000-8d2c364f3efc794f63e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 10V, Positive-QTOF	splash10-00di-0039000000-4fdccb50995a034f3a2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 20V, Positive-QTOF	splash10-00di-0229000000-8353f810427a470d5a44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Justisolin 40V, Positive-QTOF	splash10-0udu-0649000000-0ba0b7d9f5c4bab05cf0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018404

KNApSAcK ID

C00058818

Chemspider ID

7975265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799500

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

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

Showing metabocard for Justisolin (HMDB0038932)

MOL for HMDB0038932 (Justisolin)

3D MOL for HMDB0038932 (Justisolin)

3D SDF for HMDB0038932 (Justisolin)

3D-SDF for HMDB0038932 (Justisolin)

PDB for HMDB0038932 (Justisolin)

3D PDB for HMDB0038932 (Justisolin)

SMILES for HMDB0038932 (Justisolin)

INCHI for HMDB0038932 (Justisolin)

Structure for HMDB0038932 (Justisolin)

3D Structure for HMDB0038932 (Justisolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra