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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:42 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031941

Secondary Accession Numbers

HMDB31941

Metabolite Identification

Common Name

8'-Episesaminone

Description

8'-Episesaminone 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 a significant number of articles have been published on 8'-Episesaminone.

Structure

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


  Mrv0541 05061306152D          

 27 31  0  0  0  0            999 V2000
    6.9834   -2.0249    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
    7.4683   -2.6924    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
    8.1395   -1.1850    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
    5.6331    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -2.7457    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
    7.3190   -1.2712    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
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888   -2.6061    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
    8.6244   -1.8524    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
    6.8341   -0.6038    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
    5.0200    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -3.1582    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
    9.4449   -1.9387    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 19  2  0  0  0  0
 23  8  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  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 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0031941
     RDKit          3D
8'-Episesaminone
 45 49  0  0  0  0  0  0  0  0999 V2000
    1.0587    0.3200    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3757    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.2192    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.9834   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.8342   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.1013   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.8911    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.7256    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    1.7082    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    1.6788    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.4325   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.3344   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -1.0793   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.8140   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.1803   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.2039   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.6498   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -0.2572   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    1.0093   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    1.8837    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    1.4559    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    3.0776    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    3.0885    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187    1.6902    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.1625    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -2.5107    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -3.3926    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.7314   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -1.4476   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.3347    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.7284    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    2.4832   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.3977    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.0111   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.2491   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    0.7276   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -1.6507   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -0.9249   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.1594    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    3.6882    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    3.4260   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -0.7630    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -2.8891   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -2.5534    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -3.4026    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 12  1  0
 11  6  1  0
 21 16  1  0
 24 19  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061306152D          

 27 31  0  0  0  0            999 V2000
    6.9834   -2.0249    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
    7.4683   -2.6924    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
    8.1395   -1.1850    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
    5.6331    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -2.7457    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
    7.3190   -1.2712    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
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888   -2.6061    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
    8.6244   -1.8524    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
    6.8341   -0.6038    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
    5.0200    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -3.1582    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
    9.4449   -1.9387    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 19  2  0  0  0  0
 23  8  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  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 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031941

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1

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

> <INCHI_KEY>
RZIWMSJDPYUACC-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.4867636795268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.6637959833333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.700378094001461

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.675683953677254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.646599671386906

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
92.57459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031941
     RDKit          3D
8'-Episesaminone
 45 49  0  0  0  0  0  0  0  0999 V2000
    1.0587    0.3200    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3757    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.2192    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.9834   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.8342   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.1013   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.8911    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.7256    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    1.7082    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    1.6788    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.4325   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.3344   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -1.0793   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.8140   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.1803   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.2039   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.6498   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -0.2572   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    1.0093   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    1.8837    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    1.4559    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    3.0776    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    3.0885    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187    1.6902    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.1625    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -2.5107    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -3.3926    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.7314   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -1.4476   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.3347    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.7284    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    2.4832   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.3977    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.0111   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.2491   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    0.7276   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -1.6507   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -0.9249   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.1594    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    3.6882    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    3.4260   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -0.7630    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -2.8891   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -2.5534    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -3.4026    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 12  1  0
 11  6  1  0
 21 16  1  0
 24 19  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 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      13.036  -3.780   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      13.941  -5.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.194  -2.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.515   1.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.455  -2.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.951  -5.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.662  -2.373   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      10.195  -0.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.225  -1.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.472  -4.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.099  -3.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.757  -1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.371   2.393   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.383   0.280   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.949  -2.302   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.617  -5.895   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      17.630  -3.619   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   13   21                                                       
CONECT    8   14   23                                                       
CONECT    9   24   26                                                       
CONECT   10   25   27                                                       
CONECT   11    1    5   19                                                  
CONECT   12    2    6   20                                                  
CONECT   13    7   14   20                                                  
CONECT   14    8   13   19                                                  
CONECT   15    3   17   24                                                  
CONECT   16    4   18   25                                                  
CONECT   17    5   15   26                                                  
CONECT   18    6   16   27                                                  
CONECT   19   11   14   22                                                  
CONECT   20   12   13   23                                                  
CONECT   21    7                                                            
CONECT   22   19                                                            
CONECT   23    8   20                                                       
CONECT   24    9   15                                                       
CONECT   25   10   16                                                       
CONECT   26    9   17                                                       
CONECT   27   10   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0031941
HETATM    1  O1  UNL     1       1.059   0.320   1.597  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.511  -0.376   0.666  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.899  -0.219   0.284  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.423  -0.983  -0.710  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.761  -0.834  -1.088  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.514   0.101  -0.427  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.009   0.891   0.585  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.695   0.726   0.938  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.046   1.708   1.012  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.042   1.679   0.029  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.850   0.432  -0.618  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.639  -1.334  -0.024  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.442  -1.079  -1.483  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.928  -0.814  -1.698  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.286  -0.180  -0.541  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.675   0.204  -0.416  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.696  -0.650  -0.756  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.013  -0.257  -0.626  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.325   1.009  -0.150  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.318   1.884   0.198  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.022   1.456   0.054  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.914   3.078   0.642  1.00  0.00           O  
HETATM   23  C18 UNL     1      -6.208   3.088   0.047  1.00  0.00           C  
HETATM   24  O6  UNL     1      -6.519   1.690   0.091  1.00  0.00           O  
HETATM   25  C19 UNL     1      -0.800  -1.163   0.500  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.437  -2.511   0.381  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.669  -3.393   1.179  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.826  -1.731  -1.234  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.156  -1.448  -1.876  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.277   1.335   1.730  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.038   1.728   0.525  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.904   2.483  -0.714  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.966  -2.398   0.177  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.629  -2.011  -2.092  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.060  -0.249  -1.852  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.625   0.728  -0.435  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.529  -1.651  -1.134  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.844  -0.925  -0.893  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.224   2.159   0.334  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.924   3.688   0.629  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.135   3.426  -0.999  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.820  -0.763   1.513  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.361  -2.889  -0.642  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.457  -2.553   0.813  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.020  -3.403   2.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    8   30
CONECT    9   10
CONECT   10   11   31   32
CONECT   12   13   25   33
CONECT   13   14   34   35
CONECT   14   15
CONECT   15   16   25   36
CONECT   16   17   17   21
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   21   39
CONECT   22   23
CONECT   23   24   40   41
CONECT   25   26   42
CONECT   26   27   43   44
CONECT   27   45
END

HMDB0031941
     RDKit          3D
8'-Episesaminone
 45 49  0  0  0  0  0  0  0  0999 V2000
    1.0587    0.3200    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3757    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.2192    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.9834   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.8342   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.1013   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.8911    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.7256    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    1.7082    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    1.6788    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.4325   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.3344   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -1.0793   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.8140   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.1803   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.2039   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.6498   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -0.2572   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    1.0093   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    1.8837    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    1.4559    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    3.0776    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081    3.0885    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187    1.6902    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.1625    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -2.5107    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -3.3926    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.7314   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -1.4476   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.3347    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.7284    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    2.4832   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.3977    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.0111   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.2491   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    0.7276   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -1.6507   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -0.9249   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.1594    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    3.6882    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    3.4260   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -0.7630    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -2.8891   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -2.5534    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -3.4026    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 12  1  0
 11  6  1  0
 21 16  1  0
 24 19  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol

Traditional Name

[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol

CAS Registry Number

Not Available

SMILES

OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

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

InChI Key

RZIWMSJDPYUACC-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
Benzodioxole
Aryl ketone
Aryl alkyl ketone
Benzenoid
Tetrahydrofuran
Ketone
Oxacycle
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031941)
Cytoplasm (HMDB: HMDB0031941)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031941)

Source

Endogenous

Endogenous (HMDB: HMDB0031941)

Exogenous

Food

Food (HMDB: HMDB0031941)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031941)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.66	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.57 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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]+	185.411	31661259
DarkChem	[M-H]-	186.1	31661259
DeepCCS	[M+H]+	192.53	30932474
DeepCCS	[M-H]-	190.172	30932474
DeepCCS	[M-2H]-	224.259	30932474
DeepCCS	[M+Na]+	199.956	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	190.3	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.43 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	35.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2368.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	273.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	470.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	585.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1056.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	483.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1547.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	337.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	89.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8'-Episesaminone	OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1	4185.5	Standard polar	33892256
8'-Episesaminone	OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1	2976.5	Standard non polar	33892256
8'-Episesaminone	OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1	3337.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8'-Episesaminone,1TMS,isomer #1	C[Si](C)(C)OCC1C(C(=O)C2=CC=C3OCOC3=C2)COC1C1=CC=C2OCOC2=C1	3136.0	Semi standard non polar	33892256
8'-Episesaminone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(C(=O)C2=CC=C3OCOC3=C2)COC1C1=CC=C2OCOC2=C1	3407.8	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 - 8'-Episesaminone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-2913000000-31eb935f76e19dbb6659	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8'-Episesaminone GC-MS (1 TMS) - 70eV, Positive	splash10-0002-2920200000-f9691644426e3d95f0f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8'-Episesaminone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8'-Episesaminone 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 - 8'-Episesaminone 10V, Positive-QTOF	splash10-0uk9-0019000000-631ee4ae0dc73a97ee92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Positive-QTOF	splash10-0udi-0369000000-1895ab1edb3a719bbd58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Positive-QTOF	splash10-0f9i-2920000000-39ae0d419ecd74919eb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 10V, Negative-QTOF	splash10-014i-0009000000-a995687145b36699dff1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Negative-QTOF	splash10-0fy9-0219000000-45c9f7739f4d47f4906b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Negative-QTOF	splash10-024v-1913000000-652b5566f3a172639dd0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 10V, Negative-QTOF	splash10-014i-0009000000-42c4cde28e3e93f3e667	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Negative-QTOF	splash10-0gbi-0109000000-0ff25aa3094417c696f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Negative-QTOF	splash10-004l-1729000000-c72bf024b6d8499a7a94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 10V, Positive-QTOF	splash10-0fk9-0109000000-3dfa78b8eb1b7fb553dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Positive-QTOF	splash10-0fdk-0839000000-801fab8a6f307d8de82d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Positive-QTOF	splash10-000i-0934000000-583fe3d4e15f9edfc7e9	2021-09-25	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

FDB008629

KNApSAcK ID

Not Available

Chemspider ID

26503446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462696

PDB ID

Not Available

ChEBI ID

175750

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 8'-Episesaminone (HMDB0031941)

MOL for HMDB0031941 (8'-Episesaminone)

3D MOL for HMDB0031941 (8'-Episesaminone)

3D SDF for HMDB0031941 (8'-Episesaminone)

3D-SDF for HMDB0031941 (8'-Episesaminone)

PDB for HMDB0031941 (8'-Episesaminone)

3D PDB for HMDB0031941 (8'-Episesaminone)

SMILES for HMDB0031941 (8'-Episesaminone)

INCHI for HMDB0031941 (8'-Episesaminone)

Structure for HMDB0031941 (8'-Episesaminone)

3D Structure for HMDB0031941 (8'-Episesaminone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra