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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:34 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030709

Secondary Accession Numbers

HMDB30709

Metabolite Identification

Common Name

Dihydrocubebin

Description

Dihydrocubebin belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Dihydrocubebin has been detected, but not quantified in, several different foods, such as sorghums (Sorghum bicolor), annual wild rice (Zizania aquatica), ryes (Secale cereale), triticales (X Triticosecale rimpaui), and amaranths (Amaranthus). This could make dihydrocubebin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydrocubebin.

Structure

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


  Mrv0541 05061305272D          

 26 29  0  0  0  0            999 V2000
    7.5658   -1.2375    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
    8.2802   -1.6500    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
    6.8513    0.0000    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
    8.2802    0.0000    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
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642   -0.8250    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
    7.5658   -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
    6.1368   -0.4125    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
    8.9947   -1.2375    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
    8.9947   -0.4125    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
    5.4223   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   -1.4924    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
    9.7793   -0.1576    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
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0030709
     RDKit          3D
Dihydrocubebin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.2480   -0.4359   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.0988   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.2548   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.3968    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.0783    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.1928    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.6139    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.9067   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    0.2024   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    0.6165   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    0.7332   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3751    0.1494   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   -1.0760   -0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.0159    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.4420    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    1.9167   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.9051   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.6534    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -1.3145    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -1.0273    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -0.1059    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.5525   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.2592   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.3989   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897    0.9046   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    0.3568    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.3108   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.3458   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.1922   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.3613   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.1352    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.4934    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -1.7424    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -2.4983    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    1.5066   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491    0.8414   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217   -0.0032   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.1801    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.6173    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    2.0949    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    2.8675   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.7689   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -1.9901   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -2.0345    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.5224    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.8095   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    0.0711   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    1.6818   -0.2077 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 10  5  1  0
 23 18  1  0
 13  8  1  0
 26 21  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END


  Mrv0541 05061305272D          

 26 29  0  0  0  0            999 V2000
    7.5658   -1.2375    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
    8.2802   -1.6500    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
    6.8513    0.0000    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
    8.2802    0.0000    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
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642   -0.8250    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
    7.5658   -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
    6.1368   -0.4125    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
    8.9947   -1.2375    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
    8.9947   -0.4125    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
    5.4223   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   -1.4924    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
    9.7793   -0.1576    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
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030709

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2

> <INCHI_KEY>
JKCVMTYNARDGET-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21913672468389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.5018011926666666

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.75420448379153

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1461369147619

> <JCHEM_PKA_STRONGEST_BASIC>
-2.60320919337972

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
93.9326

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030709
     RDKit          3D
Dihydrocubebin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.2480   -0.4359   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.0988   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.2548   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.3968    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.0783    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.1928    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.6139    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.9067   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    0.2024   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    0.6165   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    0.7332   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3751    0.1494   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   -1.0760   -0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.0159    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.4420    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    1.9167   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.9051   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.6534    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -1.3145    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -1.0273    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -0.1059    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.5525   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.2592   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.3989   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897    0.9046   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    0.3568    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.3108   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.3458   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.1922   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.3613   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.1352    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.4934    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -1.7424    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -2.4983    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    1.5066   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491    0.8414   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217   -0.0032   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.1801    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.6173    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    2.0949    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    2.8675   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.7689   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -1.9901   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -2.0345    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.5224    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.8095   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    0.0711   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    1.6818   -0.2077 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 10  5  1  0
 23 18  1  0
 13  8  1  0
 26 21  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 25 47  1  0
 25 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      14.123  -2.310   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      15.456  -3.080   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      12.789   0.000   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      15.456   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.160  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.790  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.790  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.122  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.455   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.255  -2.786   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.255  -0.294   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    3   13                                                       
CONECT    2    4   14                                                       
CONECT    3    1   17                                                       
CONECT    4    2   18                                                       
CONECT    5   13   15                                                       
CONECT    6   14   16                                                       
CONECT    7   13   19                                                       
CONECT    8   14   20                                                       
CONECT    9   15   21                                                       
CONECT   10   16   22                                                       
CONECT   11   23   25                                                       
CONECT   12   24   26                                                       
CONECT   13    1    5    7                                                  
CONECT   14    2    6    8                                                  
CONECT   15    5    9   16                                                  
CONECT   16    6   10   15                                                  
CONECT   17    3   19   23                                                  
CONECT   18    4   20   24                                                  
CONECT   19    7   17   25                                                  
CONECT   20    8   18   26                                                  
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   11   17                                                       
CONECT   24   12   18                                                       
CONECT   25   11   19                                                       
CONECT   26   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030709
HETATM    1  O1  UNL     1      -0.248  -0.436  -2.526  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.063   0.099  -1.547  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.715  -0.255  -0.149  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.704   0.397   0.810  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.104  -0.078   0.522  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.619  -1.193   1.135  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.901  -1.614   0.864  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.668  -0.907  -0.029  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.164   0.202  -0.642  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.879   0.617  -0.365  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.154   0.733  -1.505  1.00  0.00           O  
HETATM   12  C10 UNL     1      -7.375   0.149  -1.099  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.982  -1.076  -0.506  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.697  -0.016   0.279  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.096   1.442   0.144  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.001   1.917  -1.150  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.678  -0.905  -0.385  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.083  -0.653   0.074  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.611  -1.315   1.162  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.912  -1.027   1.516  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.685  -0.106   0.815  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.151   0.553  -0.274  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.832   0.259  -0.631  1.00  0.00           C  
HETATM   24  O5  UNL     1       6.134   1.399  -0.772  1.00  0.00           O  
HETATM   25  C20 UNL     1       7.390   0.905  -0.285  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.992   0.357   0.958  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.597  -1.311  -2.867  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.087  -0.346  -1.745  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.229   1.192  -1.698  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.894  -1.361  -0.027  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.501   0.135   1.863  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.624   1.493   0.723  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.008  -1.742   1.836  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.343  -2.498   1.335  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.461   1.507  -0.851  1.00  0.00           H  
HETATM   36  H10 UNL     1      -7.849   0.841  -0.388  1.00  0.00           H  
HETATM   37  H11 UNL     1      -8.022  -0.003  -1.985  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.689  -0.180   1.410  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.128   1.617   0.501  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.447   2.095   0.772  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.812   2.867  -1.210  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.701  -0.769  -1.479  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.476  -1.990  -0.229  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.035  -2.035   1.726  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.354  -1.522   2.356  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.479   0.809  -1.493  1.00  0.00           H  
HETATM   47  H21 UNL     1       7.665   0.071  -0.980  1.00  0.00           H  
HETATM   48  H22 UNL     1       8.147   1.682  -0.208  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3   28   29
CONECT    3    4   14   30
CONECT    4    5   31   32
CONECT    5    6    6   10
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   10   35
CONECT   11   12
CONECT   12   13   36   37
CONECT   14   15   17   38
CONECT   15   16   39   40
CONECT   16   41
CONECT   17   18   42   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   46
CONECT   24   25
CONECT   25   26   47   48
END

HMDB0030709
     RDKit          3D
Dihydrocubebin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.2480   -0.4359   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.0988   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.2548   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.3968    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.0783    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.1928    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.6139    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.9067   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    0.2024   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    0.6165   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    0.7332   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3751    0.1494   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   -1.0760   -0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.0159    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.4420    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    1.9167   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.9051   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.6534    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -1.3145    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -1.0273    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -0.1059    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.5525   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.2592   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.3989   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897    0.9046   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    0.3568    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -1.3108   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.3458   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.1922   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.3613   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.1352    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.4934    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -1.7424    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -2.4983    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    1.5066   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491    0.8414   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217   -0.0032   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.1801    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.6173    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    2.0949    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    2.8675   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.7689   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -1.9901   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -2.0345    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.5224    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.8095   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    0.0711   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    1.6818   -0.2077 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 10  5  1  0
 23 18  1  0
 13  8  1  0
 26 21  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Dihydrocubebin	HMDB
2,3-Bis(1,3-benzodioxol-5-ylmethyl)-1,4-butanediol, 9ci	HMDB

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol

Traditional Name

2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol

CAS Registry Number

24563-03-9

SMILES

OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2

InChI Key

JKCVMTYNARDGET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Dibenzylbutanediol lignans

Direct Parent

Dibenzylbutanediol lignans

Alternative Parents

Substituents

Dibenzylbutanediol
Benzodioxole
Benzenoid
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen 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: HMDB0030709)
Cytoplasm (HMDB: HMDB0030709)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030709)

Source

Endogenous

Endogenous (HMDB: HMDB0030709)

Plant

Plant (HMDB: HMDB0030709)

Exogenous

Food

Food (HMDB: HMDB0030709)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Oilseed crop

Ucuhuba (FooDB: FOOD00777)

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	112 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.55 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	0.064 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.15	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	7	ChemAxon
Refractivity	93.93 m³·mol⁻¹	ChemAxon
Polarizability	37.22 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.545	31661259
DarkChem	[M-H]-	183.236	31661259
DeepCCS	[M+H]+	187.422	30932474
DeepCCS	[M-H]-	184.79	30932474
DeepCCS	[M-2H]-	219.415	30932474
DeepCCS	[M+Na]+	195.627	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocubebin	OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1	3737.5	Standard polar	33892256
Dihydrocubebin	OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1	2870.3	Standard non polar	33892256
Dihydrocubebin	OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1	3124.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocubebin,1TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C2OCOC2=C1)C(CO)CC1=CC=C2OCOC2=C1	2938.2	Semi standard non polar	33892256
Dihydrocubebin,2TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C2OCOC2=C1)C(CO[Si](C)(C)C)CC1=CC=C2OCOC2=C1	2969.0	Semi standard non polar	33892256
Dihydrocubebin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C2OCOC2=C1)C(CO)CC1=CC=C2OCOC2=C1	3229.8	Semi standard non polar	33892256
Dihydrocubebin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C2OCOC2=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C2OCOC2=C1	3483.7	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 - Dihydrocubebin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0915000000-e369879a09d640032bd7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocubebin GC-MS (2 TMS) - 70eV, Positive	splash10-0f79-9523300000-180a44cf5b6d12363f74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocubebin 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 - Dihydrocubebin 10V, Positive-QTOF	splash10-0a4l-0019000000-ab2a889fd767c58e4dab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 20V, Positive-QTOF	splash10-05bf-0549000000-3e41568a84ec24186b66	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 40V, Positive-QTOF	splash10-0cdm-0393000000-bd393dfce41f9a57c28f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 10V, Negative-QTOF	splash10-0a4i-0009000000-bfa55627a4bc8652c3c0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 20V, Negative-QTOF	splash10-0a4i-0019000000-83fae27006dd91b7733a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 40V, Negative-QTOF	splash10-054t-1698000000-b3eab5e55a1d837b99ac	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 10V, Negative-QTOF	splash10-0a4i-0009000000-dbc49e1ed9c3baa6f248	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 20V, Negative-QTOF	splash10-0a4i-0019000000-c4308dfdad55dffd9c4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 40V, Negative-QTOF	splash10-0a4i-0129000000-73c0442735cd3bb116f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 10V, Positive-QTOF	splash10-0a4i-0109000000-e4c8379e7999f5ea7407	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 20V, Positive-QTOF	splash10-08mr-0209000000-488c0f4894b8b25d3414	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocubebin 40V, Positive-QTOF	splash10-03dr-0529000000-e2836f642fc701c57a11	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4485343

PDB ID

Not Available

ChEBI ID

1001275

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822111

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 Dihydrocubebin (HMDB0030709)

MOL for HMDB0030709 (Dihydrocubebin)

3D MOL for HMDB0030709 (Dihydrocubebin)

3D SDF for HMDB0030709 (Dihydrocubebin)

3D-SDF for HMDB0030709 (Dihydrocubebin)

PDB for HMDB0030709 (Dihydrocubebin)

3D PDB for HMDB0030709 (Dihydrocubebin)

SMILES for HMDB0030709 (Dihydrocubebin)

INCHI for HMDB0030709 (Dihydrocubebin)

Structure for HMDB0030709 (Dihydrocubebin)

3D Structure for HMDB0030709 (Dihydrocubebin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra