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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:43 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030573

Secondary Accession Numbers

HMDB30573

Metabolite Identification

Common Name

Sanshodiol

Description

Sanshodiol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. Based on a literature review very few articles have been published on Sanshodiol.

Structure

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

  Mrv0541 05061305212D          

 26 29  0  0  0  0            999 V2000
   10.1593    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   -0.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389    1.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0030573
     RDKit          3D
Sanshodiol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.3613    0.5506   -2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.1347   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.5950   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.3892   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.8262   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.5342   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.7457   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3119   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.1570   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.5263   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.0164    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.3561    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    2.8085    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.9514    2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.6006    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.1543    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.0607    3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.9257    4.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    2.1303    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -0.8413   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.2389   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.5510   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -1.4974    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.7119    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.2716    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -1.4830    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.5541   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.0078   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    0.7527   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1506   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.2323   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.9623   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    1.8820   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.2172   -2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.3730   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.2893   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    3.1010   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    3.8664    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -0.9151    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.7304    5.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.9615    5.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.6246   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -2.9759   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -2.2559   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -3.5224   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.8471    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.2370    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -1.1419    1.2411 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

  Mrv0541 05061305212D          

 26 29  0  0  0  0            999 V2000
   10.1593    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   -0.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389    1.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030573

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3

> <INCHI_KEY>
GRYMYKQGSSTJBA-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.907998710217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.3897803700000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.364581612041668

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910746652065948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877037495

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
94.5164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030573
     RDKit          3D
Sanshodiol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.3613    0.5506   -2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.1347   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.5950   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.3892   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.8262   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.5342   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.7457   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3119   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.1570   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.5263   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.0164    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.3561    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    2.8085    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.9514    2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.6006    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.1543    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.0607    3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.9257    4.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    2.1303    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -0.8413   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.2389   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.5510   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -1.4974    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.7119    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.2716    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -1.4830    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.5541   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.0078   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    0.7527   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1506   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.2323   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.9623   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    1.8820   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.2172   -2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.3730   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.2893   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    3.1010   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    3.8664    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -0.9151    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.7304    5.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.9615    5.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.6246   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -2.9759   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -2.2559   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -3.5224   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.8471    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.2370    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -1.1419    1.2411 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  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      18.964   2.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.717  -1.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.249  -1.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.996   1.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.849  -2.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.091   0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.529  -0.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.154   0.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.527   1.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.559   0.518   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.313  -2.609   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.685  -0.126   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.433   2.688   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.789   1.852   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    5   12                                                       
CONECT    3    4   13                                                       
CONECT    4    3   16                                                       
CONECT    5    2   17                                                       
CONECT    6   12   14                                                       
CONECT    7   12   19                                                       
CONECT    8   13   18                                                       
CONECT    9   15   21                                                       
CONECT   10   14   24                                                       
CONECT   11   25   26                                                       
CONECT   12    2    6    7                                                  
CONECT   13    3    8   20                                                  
CONECT   14    6   10   15                                                  
CONECT   15    9   14   20                                                  
CONECT   16    4   18   22                                                  
CONECT   17    5   19   25                                                  
CONECT   18    8   16   23                                                  
CONECT   19    7   17   26                                                  
CONECT   20   13   15   24                                                  
CONECT   21    9                                                            
CONECT   22   16                                                            
CONECT   23    1   18                                                       
CONECT   24   10   20                                                       
CONECT   25   11   17                                                       
CONECT   26   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030573
HETATM    1  C1  UNL     1       5.361   0.551  -2.043  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.264  -0.135  -0.826  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.034  -0.595  -0.403  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.904  -0.389  -1.161  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.645  -0.826  -0.791  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.531  -0.534  -1.703  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.533   0.746  -2.183  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.714   1.312  -1.983  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.684   0.157  -1.847  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.948   0.526  -1.134  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.779   1.016   0.228  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.607   2.356   0.470  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.448   2.808   1.763  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.457   1.951   2.823  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.629   0.601   2.604  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.788   0.154   1.295  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.603  -0.061   3.821  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.691   0.926   4.855  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.322   2.130   4.213  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.822  -0.841  -1.109  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.258  -2.239  -1.492  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.486  -2.551  -0.969  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.543  -1.497   0.399  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.668  -1.712   1.171  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.931  -1.272   0.796  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.051  -1.483   1.561  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.865   1.554  -1.908  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.931  -0.008  -2.885  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.433   0.753  -2.310  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.035   0.151  -2.101  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.650  -1.232  -2.583  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.928   1.962  -2.842  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.651   1.882  -1.011  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.873  -0.217  -2.878  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.616  -0.373  -1.196  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.458   1.289  -1.780  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.590   3.101  -0.326  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.314   3.866   1.931  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.919  -0.915   1.189  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.923   0.730   5.641  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.687   0.961   5.306  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.883  -0.625  -0.045  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.502  -2.976  -1.175  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.274  -2.256  -2.618  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.618  -3.522  -0.810  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.565  -1.847   0.705  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.584  -2.237   2.100  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.943  -1.142   1.241  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   20   31
CONECT    7    8
CONECT    8    9   32   33
CONECT    9   10   20   34
CONECT   10   11   35   36
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   19
CONECT   15   16   16   17
CONECT   16   39
CONECT   17   18
CONECT   18   19   40   41
CONECT   20   21   42
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26
CONECT   26   48
END

HMDB0030573
     RDKit          3D
Sanshodiol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.3613    0.5506   -2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.1347   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.5950   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.3892   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.8262   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.5342   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.7457   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3119   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.1570   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.5263   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.0164    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.3561    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    2.8085    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.9514    2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.6006    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.1543    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.0607    3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.9257    4.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    2.1303    4.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -0.8413   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.2389   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.5510   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -1.4974    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.7119    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.2716    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -1.4830    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.5541   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.0078   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    0.7527   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1506   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.2323   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.9623   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    1.8820   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.2172   -2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.3730   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.2893   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    3.1010   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    3.8664    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -0.9151    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.7304    5.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.9615    5.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.6246   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -2.9759   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -2.2559   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -3.5224   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.8471    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -2.2370    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -1.1419    1.2411 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5-Chloro-2-hydroxyphenyl)acetic acid	HMDB
4,9-Dihydroxy-3-methoxy-3',4'-methylenedioxy-7,9'-epoxylignan	HMDB

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Traditional Name

4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

CAS Registry Number

54854-91-0

SMILES

COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO

InChI Identifier

InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3

InChI Key

GRYMYKQGSSTJBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Oxacycle
Acetal
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen 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: HMDB0030573)
Cytoplasm (HMDB: HMDB0030573)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030573)

Source

Endogenous

Endogenous (HMDB: HMDB0030573)

Plant

Plant (HMDB: HMDB0030573)

Exogenous

Food

Food (HMDB: HMDB0030573)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030573)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 141 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	43.8 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	0.044 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.39	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.52 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	4	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]+	185.837	31661259
DarkChem	[M-H]-	182.922	31661259
DeepCCS	[M+H]+	184.591	30932474
DeepCCS	[M-H]-	182.026	30932474
DeepCCS	[M-2H]-	216.569	30932474
DeepCCS	[M+Na]+	192.394	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sanshodiol	COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO	3896.4	Standard polar	33892256
Sanshodiol	COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO	3020.4	Standard non polar	33892256
Sanshodiol	COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO	3222.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sanshodiol,1TMS,isomer #1	COC1=CC(C2OCC(CC3=CC=C4OCOC4=C3)C2CO)=CC=C1O[Si](C)(C)C	3074.0	Semi standard non polar	33892256
Sanshodiol,1TMS,isomer #2	COC1=CC(C2OCC(CC3=CC=C4OCOC4=C3)C2CO[Si](C)(C)C)=CC=C1O	3063.5	Semi standard non polar	33892256
Sanshodiol,2TMS,isomer #1	COC1=CC(C2OCC(CC3=CC=C4OCOC4=C3)C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3082.7	Semi standard non polar	33892256
Sanshodiol,1TBDMS,isomer #1	COC1=CC(C2OCC(CC3=CC=C4OCOC4=C3)C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	3329.1	Semi standard non polar	33892256
Sanshodiol,1TBDMS,isomer #2	COC1=CC(C2OCC(CC3=CC=C4OCOC4=C3)C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	3329.0	Semi standard non polar	33892256
Sanshodiol,2TBDMS,isomer #1	COC1=CC(C2OCC(CC3=CC=C4OCOC4=C3)C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3570.3	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 - Sanshodiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0915000000-c65b502778405c67b0b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanshodiol GC-MS (2 TMS) - 70eV, Positive	splash10-0079-3614900000-decff1b683248fcdb020	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanshodiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanshodiol 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 - Sanshodiol 10V, Positive-QTOF	splash10-0a4l-0119000000-0973db979ab10f8cd4b4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 20V, Positive-QTOF	splash10-052f-0479000000-5a297bf64bddd8311db0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 40V, Positive-QTOF	splash10-01r6-1900000000-d697d07bd006fa5fb3a5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 10V, Negative-QTOF	splash10-0a4i-0009000000-1bbfab0937ac8c3b7c4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 20V, Negative-QTOF	splash10-0a70-0019000000-2c0e7d81516c2f2271c8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 40V, Negative-QTOF	splash10-0h2u-2922000000-bd059dcc8fe5d185716c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 10V, Positive-QTOF	splash10-0a4i-0109000000-8fd4cfea26a15698db1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 20V, Positive-QTOF	splash10-052r-0849000000-3231d0db4af7fd99ac1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 40V, Positive-QTOF	splash10-000i-0922000000-9bed0b5b21b563e0a95d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 10V, Negative-QTOF	splash10-0a6r-0009000000-3a9c7b03e710a983f95a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 20V, Negative-QTOF	splash10-0a6r-0129000000-f9b40bb6aea1ce08318d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanshodiol 40V, Negative-QTOF	splash10-0a4i-2439000000-6d6c0b73c8d7b52f8706	2021-09-23	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

FDB002461

KNApSAcK ID

C00057434

Chemspider ID

35013228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14237706

PDB ID

Not Available

ChEBI ID

175604

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821131

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 Sanshodiol (HMDB0030573)

MOL for HMDB0030573 (Sanshodiol)

3D MOL for HMDB0030573 (Sanshodiol)

3D SDF for HMDB0030573 (Sanshodiol)

3D-SDF for HMDB0030573 (Sanshodiol)

PDB for HMDB0030573 (Sanshodiol)

3D PDB for HMDB0030573 (Sanshodiol)

SMILES for HMDB0030573 (Sanshodiol)

INCHI for HMDB0030573 (Sanshodiol)

Structure for HMDB0030573 (Sanshodiol)

3D Structure for HMDB0030573 (Sanshodiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra