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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:24 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030682

Secondary Accession Numbers

HMDB30682

Metabolite Identification

Common Name

Cubebin

Description

Cubebin is found in herbs and spices. Cubebin is isolated from unripe fruit of Piper cubeba (cubeb pepper) About 15% of a volatile oil is obtained by distilling cubebs with water. Cubebene, the liquid portion, has the formula C15H24. It is a pale green or blue-yellow viscous liquid with a warm woody, slightly camphoraceous odor. After rectification with water, or on keeping, this deposits rhombic crystals of camphor of cubebs. Cubeb (Piper cubeba), or tailed pepper, is a plant in genus Piper, cultivated for its fruit and essential oil. It is mostly grown in Java and Sumatra, hence sometimes called Java pepper. The fruits are gathered before they are ripe, and carefully dried. Commercial cubebs consist of the dried berries, similar in appearance to black pepper, but with stalks attached the "tails" in "tailed pepper". The dried pericarp is wrinkled, its color ranges from grayish-brown to black. The seed is hard, white and oily. The odor of cubebs is described as agreeable and aromatic. The taste, pungent, acrid, slightly bitter and persistent. It has been described as tasting like allspice, or like a cross between allspice and black pepper. Cubebin (C10H10O3) is a crystalline substance existing in cubebs, discovered by Eugene Soubeiran and Capitaine in 1839. It may be prepared from cubebene, or from the pulp left after the distillation of the oil. The drug, along with gum, fatty oils, and malates of magnesium and calcium, contains also about 1% of cubebic acid, and about 6% of a resin. The dose of the fruit is 30 to 60 grains, and the British Pharmacopoeia contains a tincture with a dose of 4 to 1 dram. In Europe, cubeb was one of the valuable spices during the Middle Ages. It was ground as a seasoning for meat or used in sauces. Cubebin is a medieval recipe includes cubeb in making sauce sarcenes, which consists of almond milk and several spices. As an aromatic confectionery, cubeb was often candied and eaten whole. In traditional Chinese medicine cubeb is used for its alleged warming property. In Tibetan medicine, cubeb (ka ko la in Tibetan) is one of bzang po drug, six fine herbs beneficial to specific organs in the body, with cubeb assigned to the spleen

Structure

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


  Mrv0541 05061305262D          

 26 30  0  0  0  0            999 V2000
    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  2  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0030682
     RDKit          3D
Cubebin
 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.1726   -0.3471   -2.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.1130   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -1.8606   -1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.9228   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.1411   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.2411    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.5009    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.7937    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.0644    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    1.0536    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -0.2482    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.5205    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0439    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421   -0.2801    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0325    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.3079   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.8818    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.5532    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.2715    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.0386    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.0853    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.1888   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    0.5008   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    0.0701   -1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -0.6085   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0195   -0.3652    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.7902   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -1.8431   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.4011   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.4748   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.1288   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.6561    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.0749    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5812    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    3.0827    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.5429    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186   -0.5915    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -0.2841    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.9987    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.3950    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.5951   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.3016    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.2561    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    0.7118   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -0.1839   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -1.6839   -0.8111 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 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
 16  2  1  0
 23 18  1  0
 12  7  1  0
 26 21  1  0
 15 10  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
M  END


  Mrv0541 05061305262D          

 26 30  0  0  0  0            999 V2000
    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  2  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030682

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2

> <INCHI_KEY>
DIYWRNLYKJKHAM-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43782030431993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1849300903333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16554771197489

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038589430782182

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
91.50759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030682
     RDKit          3D
Cubebin
 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.1726   -0.3471   -2.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.1130   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -1.8606   -1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.9228   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.1411   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.2411    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.5009    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.7937    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.0644    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    1.0536    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -0.2482    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.5205    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0439    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421   -0.2801    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0325    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.3079   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.8818    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.5532    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.2715    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.0386    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.0853    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.1888   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    0.5008   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    0.0701   -1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -0.6085   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0195   -0.3652    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.7902   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -1.8431   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.4011   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.4748   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.1288   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.6561    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.0749    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5812    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    3.0827    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.5429    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186   -0.5915    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -0.2841    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.9987    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.3950    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.5951   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.3016    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.2561    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    0.7118   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -0.1839   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -1.6839   -0.8111 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 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
 16  2  1  0
 23 18  1  0
 12  7  1  0
 26 21  1  0
 15 10  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.923   4.544   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      11.243   6.051   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       9.138   2.562   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       8.314   5.099   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      11.789   1.852   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.634   9.097   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.458   4.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.099   7.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.634   6.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.529  -0.626   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.849  -2.133   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.559   0.518   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.099   8.621   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       7.729   7.851   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   12                                                       
CONECT    2    4   13                                                       
CONECT    3    1   16                                                       
CONECT    4    2   17                                                       
CONECT    5   12   14                                                       
CONECT    6   13   15                                                       
CONECT    7   12   18                                                       
CONECT    8   13   19                                                       
CONECT    9   14   22                                                       
CONECT   10   23   25                                                       
CONECT   11   24   26                                                       
CONECT   12    1    5    7                                                  
CONECT   13    2    6    8                                                  
CONECT   14    5    9   15                                                  
CONECT   15    6   14   20                                                  
CONECT   16    3   18   23                                                  
CONECT   17    4   19   24                                                  
CONECT   18    7   16   25                                                  
CONECT   19    8   17   26                                                  
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22    9   20                                                       
CONECT   23   10   16                                                       
CONECT   24   11   17                                                       
CONECT   25   10   18                                                       
CONECT   26   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0030682
HETATM    1  O1  UNL     1      -1.173  -0.347  -2.535  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.017  -1.113  -1.383  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.174  -1.861  -1.557  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.202  -0.923  -1.460  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.766   0.141  -0.525  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.494   0.241   0.770  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.948   0.501   0.651  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.444   1.794   0.590  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.788   2.064   0.485  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.696   1.054   0.436  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.244  -0.248   0.493  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.873  -0.521   0.601  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.379  -1.044   0.423  1.00  0.00           O  
HETATM   14  C11 UNL     1       7.542  -0.280   0.706  1.00  0.00           C  
HETATM   15  O4  UNL     1       7.098   1.032   0.331  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.661  -0.308  -0.184  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.525   0.882   0.085  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.938   0.553   0.300  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.400   0.271   1.591  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.723  -0.039   1.820  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.644  -0.085   0.797  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.211   0.189  -0.483  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.877   0.501  -0.709  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.332   0.070  -1.295  1.00  0.00           O  
HETATM   25  C20 UNL     1      -7.375  -0.609  -0.621  1.00  0.00           C  
HETATM   26  O6  UNL     1      -7.019  -0.365   0.739  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.745  -0.790  -3.202  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.830  -1.843  -1.231  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.158  -1.401  -1.272  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.277  -0.475  -2.496  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.671   1.129  -1.035  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.325  -0.656   1.421  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.989   1.075   1.344  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.680   2.581   0.633  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.110   3.083   0.442  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.561  -1.543   0.646  1.00  0.00           H  
HETATM   37  H11 UNL     1       8.419  -0.591   0.129  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.766  -0.284   1.792  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.582  -0.999   0.679  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.115   1.395   0.979  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.451   1.595  -0.755  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.695   0.302   2.413  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.065  -0.256   2.839  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.569   0.712  -1.724  1.00  0.00           H  
HETATM   45  H19 UNL     1      -8.371  -0.184  -0.858  1.00  0.00           H  
HETATM   46  H20 UNL     1      -7.286  -1.684  -0.811  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3   16   28
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6   16   31
CONECT    6    7   32   33
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   15
CONECT   11   12   12   13
CONECT   12   36
CONECT   13   14
CONECT   14   15   37   38
CONECT   16   17   39
CONECT   17   18   40   41
CONECT   18   19   19   23
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   44
CONECT   24   25
CONECT   25   26   45   46
END

HMDB0030682
     RDKit          3D
Cubebin
 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.1726   -0.3471   -2.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.1130   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -1.8606   -1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.9228   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.1411   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.2411    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.5009    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.7937    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.0644    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    1.0536    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -0.2482    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.5205    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0439    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421   -0.2801    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0325    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.3079   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.8818    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.5532    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.2715    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.0386    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.0853    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.1888   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    0.5008   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    0.0701   -1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -0.6085   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0195   -0.3652    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.7902   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -1.8431   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.4011   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.4748   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.1288   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.6561    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.0749    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5812    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    3.0827    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.5429    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186   -0.5915    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -0.2841    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.9987    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.3950    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.5951   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.3016    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.2561    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    0.7118   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -0.1839   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -1.6839   -0.8111 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 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
 16  2  1  0
 23 18  1  0
 12  7  1  0
 26 21  1  0
 15 10  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Cubebin	HMDB
3,4-Bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-2-furanol	HMDB
3,4-Bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-2-furanol, 9ci	HMDB
9-Hydroxy-3,4:3',4'-bis(methylenedioxy)-9,9'-epoxylignan	HMDB
b-Cubebin	HMDB
Cubebine	HMDB
tetrahydro-3,4-Dipiperonyl-2-furanol	HMDB
tetrahydro-3,4-Dipiperonylfuran-2-ol	HMDB

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

Traditional Name

3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

CAS Registry Number

18423-69-3

SMILES

OC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2

InChI Key

DIYWRNLYKJKHAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactols

Alternative Parents

Substituents

Dibenzylbutyrolactol
Benzodioxole
Benzenoid
Tetrahydrofuran
Hemiacetal
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0030682)

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 - 132 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	2.54	ALOGPS
logP	3.18	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.51 m³·mol⁻¹	ChemAxon
Polarizability	36.44 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]+	185.597	31661259
DarkChem	[M-H]-	181.548	31661259
DeepCCS	[M+H]+	184.853	30932474
DeepCCS	[M-H]-	182.495	30932474
DeepCCS	[M-2H]-	216.795	30932474
DeepCCS	[M+Na]+	192.782	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.6	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.	6.32 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5367 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2418.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	354.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	148.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	595.5 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	602.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	137.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1378.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	567.6 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	1548.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	325.6 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	18.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cubebin	OC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1	4056.8	Standard polar	33892256
Cubebin	OC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1	2765.0	Standard non polar	33892256
Cubebin	OC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1	2994.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cubebin,1TMS,isomer #1	C[Si](C)(C)OC1OCC(CC2=CC=C3OCOC3=C2)C1CC1=CC=C2OCOC2=C1	2929.5	Semi standard non polar	33892256
Cubebin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OCC(CC2=CC=C3OCOC3=C2)C1CC1=CC=C2OCOC2=C1	3174.7	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 - Cubebin GC-MS (Non-derivatized) - 70eV, Positive	splash10-009i-1339000000-11a72c1bb579684dd238	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cubebin GC-MS (1 TMS) - 70eV, Positive	splash10-007c-9355200000-58b9915031467f1e363d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cubebin 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 - Cubebin 10V, Positive-QTOF	splash10-0a4i-0139000000-dbdae8d0ed784a64a8a9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 20V, Positive-QTOF	splash10-08g1-0869000000-a57842f4225a1d634d0a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 40V, Positive-QTOF	splash10-0f6t-0930000000-e6b6af605b413e476adc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 10V, Negative-QTOF	splash10-0a4i-0009000000-56cf92cfc1408e7d6be9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 20V, Negative-QTOF	splash10-0a4i-0019000000-881571ceb71f68ef248b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 40V, Negative-QTOF	splash10-0005-1492000000-69b828ecf7edce8dc2c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 10V, Positive-QTOF	splash10-0a4i-0019000000-b2bea62dd56524b65bac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 20V, Positive-QTOF	splash10-0550-0119000000-04bae9b44cac90ee82fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 40V, Positive-QTOF	splash10-06ri-0729000000-25e25a08e8016a60024e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 10V, Negative-QTOF	splash10-0a4i-0009000000-7442d31f4cb7b9cb1e50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 20V, Negative-QTOF	splash10-0a6r-0019000000-4a7ed918e3b1fceb0bd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cubebin 40V, Negative-QTOF	splash10-0np4-2359000000-a28c20569adca690a7e5	2021-09-22	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

FDB002600

KNApSAcK ID

C00002591

Chemspider ID

253695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Piper cubeba

METLIN ID

Not Available

PubChem Compound

287685

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Borsato ML, Grael CF, Souza GE, Lopes NP: Analgesic activity of the lignans from Lychnophora ericoides. Phytochemistry. 2000 Dec;55(7):809-13. [PubMed:11190401 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cubebin (HMDB0030682)

MOL for HMDB0030682 (Cubebin)

3D MOL for HMDB0030682 (Cubebin)

3D SDF for HMDB0030682 (Cubebin)

3D-SDF for HMDB0030682 (Cubebin)

PDB for HMDB0030682 (Cubebin)

3D PDB for HMDB0030682 (Cubebin)

SMILES for HMDB0030682 (Cubebin)

INCHI for HMDB0030682 (Cubebin)

Structure for HMDB0030682 (Cubebin)

3D Structure for HMDB0030682 (Cubebin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra