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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:53 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041312

Secondary Accession Numbers

HMDB41312

Metabolite Identification

Common Name

Myristicanol B

Description

Myristicanol B belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Myristicanol B has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make myristicanol b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Myristicanol B.

Structure

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


  Mrv0541 05061312342D          

 29 30  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0041312
     RDKit          3D
Myristicanol B
 57 58  0  0  0  0  0  0  0  0999 V2000
   -7.4453    2.5565   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977    1.9236    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    1.4549   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623    1.6061   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.1459   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    0.5150   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.0344   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.5866   -2.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.8510   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.0537   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.2689   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.0838   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.9906    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -3.1023    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -4.0482    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.8140    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.6880    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -0.5122    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.1515    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.8554   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    2.2090   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.2121   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0120   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.9425   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.0794   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    0.3819    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    0.8422    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    0.6927    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.0816    2.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1149    3.5650   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968    2.6571    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    1.9031   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    2.0930   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.2447   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.9377   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.0515   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.2852    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -2.2697    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -2.9192   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.9367   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -3.5298    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -4.4320    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -4.9230    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5138    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.0087    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    0.1990    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.5447   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4960   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    2.5214    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.1431   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    2.7559   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.7555   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.6074   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.0783    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -0.1721    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.8733    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.7695    3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061312342D          

 29 30  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041312

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6-

> <INCHI_KEY>
JTUBQGXAXOEMNN-SREVYHEPSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5521974696882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.538168593666666

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.625342698162964

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426382429546539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264896038359588

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
110.50239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041312
     RDKit          3D
Myristicanol B
 57 58  0  0  0  0  0  0  0  0999 V2000
   -7.4453    2.5565   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977    1.9236    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    1.4549   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623    1.6061   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.1459   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    0.5150   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.0344   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.5866   -2.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.8510   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.0537   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.2689   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.0838   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.9906    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -3.1023    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -4.0482    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.8140    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.6880    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -0.5122    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.1515    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.8554   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    2.2090   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.2121   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0120   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.9425   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.0794   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    0.3819    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    0.8422    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    0.6927    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.0816    2.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1149    3.5650   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968    2.6571    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    1.9031   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    2.0930   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.2447   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.9377   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.0515   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.2852    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -2.2697    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -2.9192   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.9367   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -3.5298    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -4.4320    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -4.9230    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5138    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.0087    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    0.1990    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.5447   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4960   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    2.5214    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.1431   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    2.7559   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.7555   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.6074   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.0783    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -0.1721    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.8733    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.7695    3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7   10                                                       
CONECT    7    6   15                                                       
CONECT    8    9   16                                                       
CONECT    9    8   17                                                       
CONECT   10    6   23                                                       
CONECT   11   15   19                                                       
CONECT   12   15   20                                                       
CONECT   13   16   18                                                       
CONECT   14    1   21   29                                                  
CONECT   15    7   11   12                                                  
CONECT   16    8   13   21                                                  
CONECT   17    9   18   25                                                  
CONECT   18   13   17   26                                                  
CONECT   19   11   22   27                                                  
CONECT   20   12   22   28                                                  
CONECT   21   14   16   24                                                  
CONECT   22   19   20   29                                                  
CONECT   23   10                                                            
CONECT   24   21                                                            
CONECT   25    2   17                                                       
CONECT   26    3   18                                                       
CONECT   27    4   19                                                       
CONECT   28    5   20                                                       
CONECT   29   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0041312
HETATM    1  C1  UNL     1      -7.445   2.556  -0.470  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.498   1.924   0.359  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.276   1.455  -0.122  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.962   1.606  -1.456  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.757   1.146  -1.942  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.811   0.515  -1.123  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.528   0.034  -1.666  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.729  -0.587  -2.903  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.840  -0.851  -0.688  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.701  -2.054  -0.299  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.437  -1.269  -1.113  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.634  -1.084  -0.551  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.157  -1.991   0.342  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.383  -3.102   0.631  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.899  -4.048   1.543  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.386  -1.814   0.926  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.175  -0.688   0.635  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.420  -0.512   1.362  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.476   0.152   1.006  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.597   0.855  -0.266  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.786   2.209  -0.102  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.650   0.212  -0.250  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.402   0.012  -0.831  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.920   0.942  -1.716  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.692   2.079  -2.018  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.154   0.382   0.195  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.373   0.842   0.708  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.692   0.693   2.044  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.844   0.082   2.981  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.115   3.565  -0.819  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.397   2.657   0.104  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.677   1.903  -1.339  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.675   2.093  -2.130  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.474   1.245  -2.981  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.884   0.938  -1.819  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.536   0.052  -3.605  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.664  -0.285   0.245  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.601  -2.270   0.780  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.225  -2.919  -0.811  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.756  -1.937  -0.535  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.091  -3.530   2.500  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.888  -4.432   1.181  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.231  -4.923   1.667  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.808  -2.514   1.625  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.492  -1.009   2.363  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.356   0.199   1.701  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.678   0.545  -0.704  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.952   0.496  -1.051  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.610   2.521   0.830  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.147   1.143  -0.491  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.192   2.756  -2.741  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.684   1.755  -2.378  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.839   2.607  -1.031  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.515  -0.078   0.927  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.367  -0.172   3.922  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.484  -0.873   2.529  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.002   0.769   3.183  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   26
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   11   37
CONECT   10   38   39   40
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14   16
CONECT   14   15
CONECT   15   41   42   43
CONECT   16   17   17   44
CONECT   17   18   22
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   49
CONECT   22   23   23   50
CONECT   23   24
CONECT   24   25
CONECT   25   51   52   53
CONECT   26   27   27   54
CONECT   27   28
CONECT   28   29
CONECT   29   55   56   57
END

HMDB0041312
     RDKit          3D
Myristicanol B
 57 58  0  0  0  0  0  0  0  0999 V2000
   -7.4453    2.5565   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977    1.9236    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    1.4549   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623    1.6061   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.1459   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    0.5150   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.0344   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.5866   -2.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.8510   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.0537   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.2689   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.0838   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.9906    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -3.1023    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -4.0482    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.8140    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.6880    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -0.5122    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.1515    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.8554   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    2.2090   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.2121   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0120   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.9425   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.0794   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    0.3819    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    0.8422    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    0.6927    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.0816    2.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1149    3.5650   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968    2.6571    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    1.9031   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    2.0930   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.2447   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.9377   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.0515   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.2852    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -2.2697    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -2.9192   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.9367   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -3.5298    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -4.4320    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -4.9230    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5138    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.0087    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    0.1990    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.5447   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4960   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    2.5214    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.1431   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    2.7559   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.7555   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.6074   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.0783    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -0.1721    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.8733    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.7695    3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Molecular Weight

404.4535

Monoisotopic Molecular Weight

404.18350325

IUPAC Name

(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

Traditional Name

(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

CAS Registry Number

114912-33-3

SMILES

COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6-

InChI Key

JTUBQGXAXOEMNN-SREVYHEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Cinnamyl alcohol
Dimethoxybenzene
O-dimethoxybenzene
M-dimethoxybenzene
Phenylpropane
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041312)
Cell membrane (HMDB: HMDB0041312)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041312)

Source

Exogenous

Exogenous (HMDB: HMDB0041312)

Food

Food (HMDB: HMDB0041312)

Herb and spice

Spice

Nutmeg (FooDB: FOOD00118)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041312)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041312)

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	21.76 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	0.012 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.54	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.5 m³·mol⁻¹	ChemAxon
Polarizability	43.55 Å³	ChemAxon
Number of Rings	2	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]+	195.571	31661259
DarkChem	[M-H]-	193.85	31661259
DeepCCS	[M+H]+	195.014	30932474
DeepCCS	[M-H]-	192.656	30932474
DeepCCS	[M-2H]-	226.669	30932474
DeepCCS	[M+Na]+	201.897	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	202.1	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.	6.37 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9704 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	31.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2388.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	191.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	485.8 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	535.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	158.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1064.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	479.4 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	1259.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	247.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.3 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myristicanol B	COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1	4853.2	Standard polar	33892256
Myristicanol B	COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1	3189.5	Standard non polar	33892256
Myristicanol B	COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1	3234.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myristicanol B,1TMS,isomer #1	COC1=CC=C(C(O)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C2OC)C=C1OC	3103.0	Semi standard non polar	33892256
Myristicanol B,1TMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO)C=C2OC)C=C1OC	3081.9	Semi standard non polar	33892256
Myristicanol B,2TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C2OC)C=C1OC	2994.3	Semi standard non polar	33892256
Myristicanol B,1TBDMS,isomer #1	COC1=CC=C(C(O)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C2OC)C=C1OC	3385.4	Semi standard non polar	33892256
Myristicanol B,1TBDMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO)C=C2OC)C=C1OC	3357.6	Semi standard non polar	33892256
Myristicanol B,2TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C2OC)C=C1OC	3523.4	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 - Myristicanol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0933000000-9455f9185abd87a871b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myristicanol B GC-MS (2 TMS) - 70eV, Positive	splash10-001r-2190120000-93c8c38b1ee5e549be26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myristicanol B 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 - Myristicanol B 10V, Positive-QTOF	splash10-0a4r-0309500000-ace35c29b98bf2998bde	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 20V, Positive-QTOF	splash10-000m-0913000000-98f10022a5a3c58ea23c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 40V, Positive-QTOF	splash10-002p-0910000000-5845a854158d9882dcae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 10V, Negative-QTOF	splash10-0udi-0123900000-af70ff38a284a5442b4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 20V, Negative-QTOF	splash10-052u-0932000000-b6975e7d87870119b54f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 40V, Negative-QTOF	splash10-0007-0910000000-a1a50c356a56f54b3aee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 10V, Positive-QTOF	splash10-05n1-0619400000-36245e94858ca9da5a40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 20V, Positive-QTOF	splash10-0002-0904100000-427ea778370f179e1f3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 40V, Positive-QTOF	splash10-000i-0900000000-262e7ebea2cd93041548	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 10V, Negative-QTOF	splash10-0udi-0304900000-4d49d13dfb6ecd31ed04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 20V, Negative-QTOF	splash10-054o-0913000000-75796f08c5b0f5a43c4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol B 40V, Negative-QTOF	splash10-0fr6-4921100000-4b9944ab3d7eb481a198	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

FDB021231

KNApSAcK ID

C00024159

Chemspider ID

35015152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753105

PDB ID

Not Available

ChEBI ID

175237

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891351

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 Myristicanol B (HMDB0041312)

MOL for HMDB0041312 (Myristicanol B)

3D MOL for HMDB0041312 (Myristicanol B)

3D SDF for HMDB0041312 (Myristicanol B)

3D-SDF for HMDB0041312 (Myristicanol B)

PDB for HMDB0041312 (Myristicanol B)

3D PDB for HMDB0041312 (Myristicanol B)

SMILES for HMDB0041312 (Myristicanol B)

INCHI for HMDB0041312 (Myristicanol B)

Structure for HMDB0041312 (Myristicanol B)

3D Structure for HMDB0041312 (Myristicanol B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra