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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:29 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040834

Secondary Accession Numbers

HMDB40834

Metabolite Identification

Common Name

O-Ethylcubebin

Description

O-Ethylcubebin belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). O-Ethylcubebin has been detected, but not quantified in, herbs and spices. This could make O-ethylcubebin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on O-Ethylcubebin.

Structure

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


  Mrv0541 05061312092D          

 28 32  0  0  0  0            999 V2000
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    2.4344    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
    6.0232    3.2414    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
    4.8955    1.3725    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
    4.4539    2.7315    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
    6.3155    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    4.8734    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
    5.0670    2.1795    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
    5.5086    0.8205    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
    5.4101    3.7934    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
    4.6254    3.5385    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
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    4.6184    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
    4.1405    4.2059    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
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0040834
     RDKit          3D
O-Ethylcubebin
 52 56  0  0  0  0  0  0  0  0999 V2000
    0.9369    5.3604    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    4.5000   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    3.3676   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    2.5787    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.3816    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    1.0446    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.3916    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5428   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0270   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7631   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    0.2187   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -1.1031   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.9063   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.3418   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.1735   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -3.2611   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.9103   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.2077   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.7745    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.5520    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.6871    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -1.8757   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -3.0104    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.9397    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.6944    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -4.1805    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -5.1041    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -4.3527    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    6.3848    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    4.9685    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    5.5496    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    4.1996   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    5.0687   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    3.0899    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    0.9650    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.5525    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.6570    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    0.1149   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    1.6228   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    1.8111   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    0.8229   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.9669   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004   -3.9804   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -3.4827    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.1905   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.5656    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.8355    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.2318   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.9080   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.6388    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -5.9154    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -5.4360    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 18  4  1  0
 25 20  1  0
 14  9  1  0
 28 23  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv0541 05061312092D          

 28 32  0  0  0  0            999 V2000
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    2.4344    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
    6.0232    3.2414    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
    4.8955    1.3725    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
    4.4539    2.7315    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
    6.3155    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    4.8734    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
    5.0670    2.1795    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
    5.5086    0.8205    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
    5.4101    3.7934    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
    4.6254    3.5385    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
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    4.6184    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
    4.1405    4.2059    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
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040834

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3

> <INCHI_KEY>
DPOGOONVHHNDDP-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34514124052074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.184864548666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8776703520077684

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
101.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040834
     RDKit          3D
O-Ethylcubebin
 52 56  0  0  0  0  0  0  0  0999 V2000
    0.9369    5.3604    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    4.5000   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    3.3676   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    2.5787    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.3816    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    1.0446    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.3916    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5428   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0270   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7631   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    0.2187   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -1.1031   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.9063   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.3418   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.1735   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -3.2611   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.9103   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.2077   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.7745    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.5520    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.6871    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -1.8757   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -3.0104    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.9397    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.6944    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -4.1805    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -5.1041    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -4.3527    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    6.3848    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    4.9685    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    5.5496    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    4.1996   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    5.0687   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    3.0899    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    0.9650    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.5525    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.6570    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    0.1149   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    1.6228   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    1.8111   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    0.8229   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.9669   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004   -3.9804   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -3.4827    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.1905   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.5656    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.8355    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.2318   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.9080   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.6388    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -5.9154    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -5.4360    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 18  4  1  0
 25 20  1  0
 14  9  1  0
 28 23  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  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      13.634  -4.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.313  -2.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.923   4.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.243   6.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.138   2.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.314   5.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.789   1.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.634   9.097   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.458   4.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.099   7.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.634   6.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.529  -0.626   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.849  -2.133   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.559   0.518   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.099   8.621   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.729   7.851   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   23                                                       
CONECT    3    5   14                                                       
CONECT    4    6   15                                                       
CONECT    5    3   18                                                       
CONECT    6    4   19                                                       
CONECT    7   14   16                                                       
CONECT    8   15   17                                                       
CONECT    9   14   20                                                       
CONECT   10   15   21                                                       
CONECT   11   16   24                                                       
CONECT   12   25   27                                                       
CONECT   13   26   28                                                       
CONECT   14    3    7    9                                                  
CONECT   15    4    8   10                                                  
CONECT   16    7   11   17                                                  
CONECT   17    8   16   22                                                  
CONECT   18    5   20   25                                                  
CONECT   19    6   21   26                                                  
CONECT   20    9   18   27                                                  
CONECT   21   10   19   28                                                  
CONECT   22   17   23   24                                                  
CONECT   23    2   22                                                       
CONECT   24   11   22                                                       
CONECT   25   12   18                                                       
CONECT   26   13   19                                                       
CONECT   27   12   20                                                       
CONECT   28   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0040834
HETATM    1  C1  UNL     1       0.937   5.360   0.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.075   4.500  -0.758  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.282   3.368  -0.735  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.599   2.579   0.346  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.456   2.382   1.216  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.799   1.045   1.232  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.155   0.392   0.056  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.985   0.543  -1.199  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.323  -0.027  -1.137  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.385   0.763  -0.760  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.673   0.219  -0.692  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.921  -1.103  -0.994  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.847  -1.906  -1.376  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.595  -1.342  -1.433  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.375  -3.173  -1.619  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.599  -3.261  -0.885  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.065  -1.910  -1.017  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.124   1.208  -0.039  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.063   0.774   1.032  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.679  -0.552   0.832  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.833  -0.687   0.063  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.458  -1.876  -0.146  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.926  -3.010   0.430  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.795  -2.940   1.196  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.177  -1.694   1.390  1.00  0.00           C  
HETATM   26  O5  UNL     1       2.450  -4.180   1.663  1.00  0.00           O  
HETATM   27  C22 UNL     1       3.210  -5.104   0.901  1.00  0.00           C  
HETATM   28  O6  UNL     1       4.316  -4.353   0.410  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.568   6.385   0.180  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.281   4.969   1.230  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.934   5.550   0.948  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.157   4.200  -0.848  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.845   5.069  -1.680  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.427   3.090   0.909  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.897   0.965   1.181  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.447   0.552   2.188  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.163  -0.657   0.212  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.429   0.115  -2.080  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.084   1.623  -1.432  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.325   1.811  -0.505  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.526   0.823  -0.397  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.775  -1.967  -1.729  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.300  -3.980  -1.326  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.324  -3.483   0.157  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.551   1.191  -1.049  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.870   1.566   1.120  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.559   0.836   2.042  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.222   0.232  -0.375  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.361  -1.908  -0.762  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.289  -1.639   2.006  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.533  -5.915   1.553  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.604  -5.436   0.027  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5   18   34
CONECT    5    6
CONECT    6    7   35   36
CONECT    7    8   18   37
CONECT    8    9   38   39
CONECT    9   10   10   14
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   43   44
CONECT   18   19   45
CONECT   19   20   46   47
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   28
CONECT   24   25   25   26
CONECT   25   50
CONECT   26   27
CONECT   27   28   51   52
END

HMDB0040834
     RDKit          3D
O-Ethylcubebin
 52 56  0  0  0  0  0  0  0  0999 V2000
    0.9369    5.3604    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    4.5000   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    3.3676   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    2.5787    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.3816    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    1.0446    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.3916    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5428   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0270   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7631   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    0.2187   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -1.1031   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.9063   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.3418   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.1735   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -3.2611   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.9103   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.2077   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.7745    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.5520    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.6871    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -1.8757   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -3.0104    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.9397    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.6944    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -4.1805    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -5.1041    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -4.3527    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    6.3848    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    4.9685    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    5.5496    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    4.1996   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    5.0687   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    3.0899    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    0.9650    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.5525    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.6570    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    0.1149   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    1.6228   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    1.8111   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    0.8229   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.9669   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004   -3.9804   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -3.4827    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.1905   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.5656    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.8355    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.2318   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.9080   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.6388    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -5.9154    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -5.4360    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 18  4  1  0
 25 20  1  0
 14  9  1  0
 28 23  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Molecular Weight

384.4224

Monoisotopic Molecular Weight

384.1572885

IUPAC Name

5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole

Traditional Name

5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole

CAS Registry Number

146830-09-3

SMILES

CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3

InChI Key

DPOGOONVHHNDDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group).

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

9,9'-epoxylignans

Alternative Parents

Substituents

9,9p-epoxylignan
Benzodioxole
Benzenoid
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040834)

Cellular substructure

Membrane (HMDB: HMDB0040834)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040834)

Source

Exogenous

Food

Food (HMDB: HMDB0040834)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040834)

Not Available

Nutrient (HMDB: HMDB0040834)

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	0.082 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	0.0038 g/L	ALOGPS
logP	3.14	ALOGPS
logP	4.18	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.01 m³·mol⁻¹	ChemAxon
Polarizability	40.35 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.925	31661259
DarkChem	[M-H]-	191.342	31661259
DeepCCS	[M+H]+	192.105	30932474
DeepCCS	[M-H]-	189.715	30932474
DeepCCS	[M-2H]-	224.038	30932474
DeepCCS	[M+Na]+	199.922	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	196.2	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Ethylcubebin	CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1	4124.4	Standard polar	33892256
O-Ethylcubebin	CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1	2838.8	Standard non polar	33892256
O-Ethylcubebin	CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1	2949.4	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 - O-Ethylcubebin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-4859000000-1f0004b4e2fee3218569	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Ethylcubebin 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 - O-Ethylcubebin 10V, Positive-QTOF	splash10-000i-0139000000-03190ea99dd9cd2dd069	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 20V, Positive-QTOF	splash10-03ds-1769000000-f5c377d6e25b25822ea6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 40V, Positive-QTOF	splash10-0002-0943000000-ed87e183a31f391872f3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 10V, Negative-QTOF	splash10-001i-0009000000-719c7a449623329b19e0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 20V, Negative-QTOF	splash10-0540-0019000000-c6b50e9f005c622dc97a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 40V, Negative-QTOF	splash10-0002-3598000000-f49d676ef7575dbadee6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 10V, Positive-QTOF	splash10-000i-0009000000-be47adf922688066cba1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 20V, Positive-QTOF	splash10-000i-0129000000-b39cf9a5ba22fcf7defe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 40V, Positive-QTOF	splash10-08fu-1459000000-8ebda42efca0c1c02407	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 10V, Negative-QTOF	splash10-001i-0009000000-85176fa6771d363d57f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 20V, Negative-QTOF	splash10-001i-0009000000-97622f965978537c16c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Ethylcubebin 40V, Negative-QTOF	splash10-0pb9-0139000000-fd77bef7b08bf59b0778	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020656

KNApSAcK ID

Not Available

Chemspider ID

35015034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13939336

PDB ID

Not Available

ChEBI ID

175908

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886871

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 O-Ethylcubebin (HMDB0040834)

MOL for HMDB0040834 (O-Ethylcubebin)

3D MOL for HMDB0040834 (O-Ethylcubebin)

3D SDF for HMDB0040834 (O-Ethylcubebin)

3D-SDF for HMDB0040834 (O-Ethylcubebin)

PDB for HMDB0040834 (O-Ethylcubebin)

3D PDB for HMDB0040834 (O-Ethylcubebin)

SMILES for HMDB0040834 (O-Ethylcubebin)

INCHI for HMDB0040834 (O-Ethylcubebin)

Structure for HMDB0040834 (O-Ethylcubebin)

3D Structure for HMDB0040834 (O-Ethylcubebin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra