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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:49 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041311

Secondary Accession Numbers

HMDB41311

Metabolite Identification

Common Name

Myristicanol A

Description

Myristicanol A 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 A has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make myristicanol a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Myristicanol A.

Structure

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


  Mrv0541 05061312342D          

 31 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    1.4289   -6.6000    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  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 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 19  1  0  0  0  0
 29  5  1  0  0  0  0
 29 20  1  0  0  0  0
 30  6  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
M  END

HMDB0041311
     RDKit          3D
Myristicanol A
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.5472    2.6690    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.8077    1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.8266    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.6941    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.2615   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.5010   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.8406   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    0.3813   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.8519   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.0873   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0627   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.2960   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -2.4138   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -3.6726   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -1.4678    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.3952    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.6628    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842   -0.1179    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    0.8771   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    1.4086   -1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.8280   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    1.0089   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.2563   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    3.3734   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.0991   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.9621   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -1.8067   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -2.8103   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.0062    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487    0.1131    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1130   -0.5595    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    2.0131    2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    3.3863    3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    3.2652    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.3509    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -0.3671   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -2.3639   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.3346    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.9590   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    2.1775   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.5147   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -4.4317   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -3.8059    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -3.9182   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.4765    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -1.4334    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -0.4710    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156    1.7076    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.3765   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.3246   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.7637    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    4.3148   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.4991    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.1611   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.8864   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -2.3364   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -3.4912   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -3.3880   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2381   -0.4610    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024    0.0362    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -1.6139    2.3789 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 22 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END


  Mrv0541 05061312342D          

 31 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    1.4289   -6.6000    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  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 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 19  1  0  0  0  0
 29  5  1  0  0  0  0
 29 20  1  0  0  0  0
 30  6  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041311

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7-

> <INCHI_KEY>
QHYPOKHWZKVCEW-FPLPWBNLSA-N

> <FORMULA>
C23H30O8

> <MOLECULAR_WEIGHT>
434.4795

> <EXACT_MASS>
434.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.415150571847036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.3804973279999997

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.625044696457099

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.377160733916241

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264896038415134

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
116.96559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041311
     RDKit          3D
Myristicanol A
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.5472    2.6690    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.8077    1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.8266    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.6941    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.2615   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.5010   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.8406   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    0.3813   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.8519   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.0873   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0627   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.2960   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -2.4138   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -3.6726   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -1.4678    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.3952    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.6628    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842   -0.1179    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    0.8771   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    1.4086   -1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.8280   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    1.0089   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.2563   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    3.3734   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.0991   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.9621   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -1.8067   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -2.8103   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.0062    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487    0.1131    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1130   -0.5595    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    2.0131    2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    3.3863    3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    3.2652    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.3509    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -0.3671   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -2.3639   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.3346    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.9590   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    2.1775   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.5147   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -4.4317   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -3.8059    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -3.9182   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.4765    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -1.4334    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -0.4710    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156    1.7076    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.3765   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.3246   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.7637    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    4.3148   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.4991    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.1611   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.8864   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -2.3364   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -3.4912   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -3.3880   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2381   -0.4610    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024    0.0362    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -1.6139    2.3789 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 22 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  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       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8    9                                                       
CONECT    8    7   15                                                       
CONECT    9    7   24                                                       
CONECT   10   15   17                                                       
CONECT   11   15   18                                                       
CONECT   12   16   19                                                       
CONECT   13   16   20                                                       
CONECT   14    1   21   31                                                  
CONECT   15    8   10   11                                                  
CONECT   16   12   13   21                                                  
CONECT   17   10   23   26                                                  
CONECT   18   11   23   27                                                  
CONECT   19   12   22   28                                                  
CONECT   20   13   22   29                                                  
CONECT   21   14   16   25                                                  
CONECT   22   19   20   30                                                  
CONECT   23   17   18   31                                                  
CONECT   24    9                                                            
CONECT   25   21                                                            
CONECT   26    2   17                                                       
CONECT   27    3   18                                                       
CONECT   28    4   19                                                       
CONECT   29    5   20                                                       
CONECT   30    6   22                                                       
CONECT   31   14   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0041311
HETATM    1  C1  UNL     1      -3.547   2.669   2.415  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.575   1.808   1.995  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.324   0.827   1.056  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.035   0.694   0.523  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.760  -0.261  -0.402  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.447  -0.501  -1.056  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.150  -1.841  -0.876  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.354   0.381  -0.607  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.651   1.852  -0.986  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.839   0.087  -1.291  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.088  -0.063  -0.773  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.575  -1.296  -0.420  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.774  -2.414  -0.600  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.276  -3.673  -0.239  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.845  -1.468   0.109  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.697  -0.395   0.312  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.943  -0.663   0.976  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.084  -0.118   0.741  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.496   0.877  -0.226  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.651   1.409  -1.121  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.225   0.828  -0.030  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.947   1.009  -0.565  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.494   2.256  -0.906  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.334   3.373  -0.712  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.804  -1.099  -0.795  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.071  -0.962  -0.265  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.121  -1.807  -0.663  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.838  -2.810  -1.631  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.365   0.006   0.676  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.649   0.113   1.185  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.113  -0.559   2.318  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.734   2.013   2.826  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.886   3.386   3.180  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.140   3.265   1.573  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.234   1.351   0.852  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.540  -0.367  -2.178  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.915  -2.364  -0.520  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.192   0.335   0.467  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.708   1.959  -1.348  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.043   2.177  -1.855  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.400   2.515  -0.142  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.531  -4.432  -0.609  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.385  -3.806   0.862  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.234  -3.918  -0.724  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.190  -2.477   0.377  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.960  -1.433   1.803  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.924  -0.471   1.402  1.00  0.00           H  
HETATM   48  H17 UNL     1       8.116   1.708   0.298  1.00  0.00           H  
HETATM   49  H18 UNL     1       8.332   0.376  -0.841  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.930   2.325  -1.355  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.762   1.764   0.154  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.878   4.315  -1.075  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.525   3.499   0.382  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.287   3.161  -1.256  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.625  -1.886  -1.541  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.447  -2.336  -2.566  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.023  -3.491  -1.277  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.761  -3.388  -1.831  1.00  0.00           H  
HETATM   59  H28 UNL     1      -8.238  -0.461   2.309  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.802   0.036   3.220  1.00  0.00           H  
HETATM   61  H30 UNL     1      -6.830  -1.614   2.379  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   35
CONECT    5    6   25   25
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9   10   38
CONECT    9   39   40   41
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   15
CONECT   13   14
CONECT   14   42   43   44
CONECT   15   16   16   45
CONECT   16   17   21
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   50
CONECT   21   22   22   51
CONECT   22   23
CONECT   23   24
CONECT   24   52   53   54
CONECT   25   26   55
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   56   57   58
CONECT   29   30
CONECT   30   31
CONECT   31   59   60   61
END

HMDB0041311
     RDKit          3D
Myristicanol A
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.5472    2.6690    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.8077    1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.8266    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.6941    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.2615   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.5010   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.8406   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    0.3813   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.8519   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.0873   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0627   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.2960   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -2.4138   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -3.6726   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -1.4678    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.3952    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.6628    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842   -0.1179    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    0.8771   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    1.4086   -1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.8280   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    1.0089   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.2563   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    3.3734   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.0991   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.9621   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -1.8067   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -2.8103   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.0062    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487    0.1131    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1130   -0.5595    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    2.0131    2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    3.3863    3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    3.2652    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.3509    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -0.3671   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -2.3639   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.3346    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.9590   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    2.1775   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.5147   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -4.4317   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -3.8059    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -3.9182   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.4765    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -1.4334    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -0.4710    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156    1.7076    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.3765   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    2.3246   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.7637    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    4.3148   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.4991    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.1611   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.8864   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -2.3364   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -3.4912   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -3.3880   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2381   -0.4610    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024    0.0362    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -1.6139    2.3789 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
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 11 12  2  0
 12 13  1  0
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 19 20  1  0
 16 21  1  0
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 22 23  1  0
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  5 25  2  0
 25 26  1  0
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 29 30  1  0
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 29  3  1  0
 22 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
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 21 51  1  0
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 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-[1-[4-(3-Hydroxy-1-propenyl)-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol, 9ci	HMDB

Chemical Formula

C₂₃H₃₀O₈

Average Molecular Weight

434.4795

Monoisotopic Molecular Weight

434.194067936

IUPAC Name

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

Traditional Name

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

CAS Registry Number

114892-44-3

SMILES

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

InChI Identifier

InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7-

InChI Key

QHYPOKHWZKVCEW-FPLPWBNLSA-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
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

Cell membrane (HMDB: HMDB0041311)

Cellular substructure

Membrane (HMDB: HMDB0041311)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041311)

Source

Exogenous

Food

Food (HMDB: HMDB0041311)

Herb and spice

Spice

Nutmeg (FooDB: FOOD00118)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041311)

Not Available

Nutrient (HMDB: HMDB0041311)

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	18.39 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	0.013 g/L	ALOGPS
logP	3.05	ALOGPS
logP	2.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.97 m³·mol⁻¹	ChemAxon
Polarizability	46.42 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]+	202.028	31661259
DarkChem	[M-H]-	198.591	31661259
DeepCCS	[M+H]+	200.139	30932474
DeepCCS	[M-H]-	197.781	30932474
DeepCCS	[M-2H]-	231.205	30932474
DeepCCS	[M+Na]+	206.433	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	208.7	32859911
AllCCS	[M+HCOO]-	209.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myristicanol A	COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1	5023.1	Standard polar	33892256
Myristicanol A	COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1	3324.2	Standard non polar	33892256
Myristicanol A	COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1	3394.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myristicanol A,1TMS,isomer #1	COC1=CC(C(O)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C2OC)=CC(OC)=C1OC	3233.4	Semi standard non polar	33892256
Myristicanol A,1TMS,isomer #2	COC1=CC(C(O[Si](C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO)C=C2OC)=CC(OC)=C1OC	3217.3	Semi standard non polar	33892256
Myristicanol A,2TMS,isomer #1	COC1=CC(C(O[Si](C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C2OC)=CC(OC)=C1OC	3136.5	Semi standard non polar	33892256
Myristicanol A,1TBDMS,isomer #1	COC1=CC(C(O)C(C)OC2=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C2OC)=CC(OC)=C1OC	3505.0	Semi standard non polar	33892256
Myristicanol A,1TBDMS,isomer #2	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(C)OC2=C(OC)C=C(/C=C\CO)C=C2OC)=CC(OC)=C1OC	3477.5	Semi standard non polar	33892256
Myristicanol A,2TBDMS,isomer #1	COC1=CC(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)=CC(OC)=C1OC	3640.1	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-0930200000-93f8ff881d5cf188dc59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myristicanol A GC-MS (2 TMS) - 70eV, Positive	splash10-02ti-2190020000-0e66c552a46484027112	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myristicanol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myristicanol A 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 A 10V, Positive-QTOF	splash10-00kr-0111900000-100f05bfe0646d1ba866	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 20V, Positive-QTOF	splash10-016r-1962300000-a7d9357529f7fa6cc203	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 40V, Positive-QTOF	splash10-016u-0930000000-e1780e2ac7c5602f22e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 10V, Negative-QTOF	splash10-001i-0110900000-210e6040d1ec58a91c17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 20V, Negative-QTOF	splash10-05nf-0950200000-e52a3afd5fa4d3934195	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 40V, Negative-QTOF	splash10-002f-0930000000-6f84e0617f7e417c82f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 10V, Negative-QTOF	splash10-001i-0011900000-974d25ea2594b08ca516	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 20V, Negative-QTOF	splash10-002o-0925200000-26747996c41fa4976d45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 40V, Negative-QTOF	splash10-00kf-4911100000-d224805cc75d0061463d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 10V, Positive-QTOF	splash10-014s-0033900000-7b9ee96e15c324122c7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 20V, Positive-QTOF	splash10-004i-0192200000-06618843b12a9b192afc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristicanol A 40V, Positive-QTOF	splash10-016u-2942000000-2235e097284a7e3235f7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021230

KNApSAcK ID

C00024158

Chemspider ID

35015151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753104

PDB ID

Not Available

ChEBI ID

176118

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891341

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 A (HMDB0041311)

MOL for HMDB0041311 (Myristicanol A)

3D MOL for HMDB0041311 (Myristicanol A)

3D SDF for HMDB0041311 (Myristicanol A)

3D-SDF for HMDB0041311 (Myristicanol A)

PDB for HMDB0041311 (Myristicanol A)

3D PDB for HMDB0041311 (Myristicanol A)

SMILES for HMDB0041311 (Myristicanol A)

INCHI for HMDB0041311 (Myristicanol A)

Structure for HMDB0041311 (Myristicanol A)

3D Structure for HMDB0041311 (Myristicanol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra