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Showing metabocard for Myristicin (HMDB0035873)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:54:52 UTC
Update Date2023-02-21 17:24:57 UTC
HMDB IDHMDB0035873
Secondary Accession Numbers
  • HMDB35873
Metabolite Identification
Common NameMyristicin
DescriptionMyristicin is found in anise. Myristicin is a constituent of dill, nutmeg, parsley and many other essential oils. May be responsible for psychotic effects of nutmeg at large doses Myristicin, 3-methoxy,4,5-methylendioxy-allylbenzene, is a natural organic compound present in the essential oil of nutmeg and to a lesser extent in other spices such as parsley and dill. Myristicin is a naturally occurring insecticide and acaricide with possible neurotoxic effects on dopaminergic neurons[citation needed]. It has hallucinogenic properties at doses much higher than used in cooking. Myristicin is a weak inhibitor of monoamine oxidase
Structure
Data?1677000297
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035873 (Myristicin)

Myristicin
  Mrv1652309251702222D          

 14 15  0  0  0  0            999 V2000
    5.9797    0.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035873 (Myristicin)

HMDB0035873
     RDKit          3D
Myristicin
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8025   -1.3977    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.2314    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.0621    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.2897    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.6974    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -0.3975   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -1.3457   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.7360   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    0.9301   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    1.9550    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.5934    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    3.1700   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    2.9295   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.5519   -0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -1.5693   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.2533    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    0.5598   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.9786    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.7372    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.7075    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -2.9829   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -2.9987    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -3.2855   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.3733    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    3.0668    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    3.4869   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 11  4  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
M  END
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3D SDF for HMDB0035873 (Myristicin)

Myristicin
  Mrv1652309251702222D          

 14 15  0  0  0  0            999 V2000
    5.9797    0.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035873

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC=C)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3

> <INCHI_KEY>
BNWJOHGLIBDBOB-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.230269076483445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.537378751

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538876091827281

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
52.575400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myristicin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0035873 (Myristicin)

HMDB0035873
     RDKit          3D
Myristicin
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8025   -1.3977    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.2314    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.0621    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.2897    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.6974    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -0.3975   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -1.3457   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.7360   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    0.9301   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    1.9550    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.5934    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    3.1700   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    2.9295   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.5519   -0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -1.5693   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.2533    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    0.5598   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.9786    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.7372    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.7075    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -2.9829   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -2.9987    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -3.2855   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.3733    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    3.0668    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    3.4869   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 11  4  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0035873 (Myristicin)

HEADER    PROTEIN                                 25-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Myristicin                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-17         0                                  
HETATM    1  O   UNK     0      11.162   0.084   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.162  -2.394   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.371   1.925   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.037  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.705  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.705  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.371   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.371  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.037  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.704  -2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.061  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.370  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.037   2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.036  -2.695   0.000  0.00  0.00           C+0
CONECT    1    5   11                                                       
CONECT    2    6   11                                                       
CONECT    3    7   13                                                       
CONECT    4    8    9   10                                                  
CONECT    5    1    6    7                                                  
CONECT    6    2    5    8                                                  
CONECT    7    3    5    9                                                  
CONECT    8    4    6                                                       
CONECT    9    4    7                                                       
CONECT   10    4   12                                                       
CONECT   11    1    2                                                       
CONECT   12   10   14                                                       
CONECT   13    3                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0035873 (Myristicin)

COMPND    HMDB0035873
HETATM    1  C1  UNL     1       3.802  -1.398   0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.186  -0.231   0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.206  -0.062   1.226  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.845   0.290   0.713  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.089  -0.697   0.397  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.342  -0.397  -0.074  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.291  -1.346  -0.397  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.088  -2.736  -0.283  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.683   0.930  -0.238  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.803   1.955   0.057  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.437   1.593   0.525  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.431   3.170  -0.210  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.821   2.930  -0.372  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.837   1.552  -0.682  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.541  -1.569  -0.781  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.616  -2.253   0.654  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.428   0.560  -0.528  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.130  -0.979   1.846  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.565   0.737   1.921  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.202  -1.707   0.534  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.030  -2.983  -0.550  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.270  -2.999   0.781  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.817  -3.286  -0.904  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.166   2.373   0.772  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.395   3.067   0.551  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.227   3.487  -1.235  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    5   11
CONECT    5    6   20
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   21   22   23
CONECT    9   10   14
CONECT   10   11   11   12
CONECT   11   24
CONECT   12   13
CONECT   13   14   25   26
END
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SMILES for HMDB0035873 (Myristicin)

COC1=CC(CC=C)=CC2=C1OCO2
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INCHI for HMDB0035873 (Myristicin)

InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Allyl-1-methoxy-2,3-(methylenedioxy)benzeneMeSH
AsaricinMeSH
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9ci)HMDB
1-Allyl-3-methoxy-4,5-methylenedioxybenzeneHMDB
1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzeneHMDB
4-Methoxy-6-(2-propenyl)-1,3-benzodioxoleHMDB
4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9ciHMDB
4-Methoxy-6-[2-propenyl]-1,3-benzodioxoleHMDB
5-Allyl-1-methoxy-2,3-(methylenedioxy)-benzeneHMDB
5-Allyl-2,3-(methylendioxy)anisoleHMDB
6-Allyl-4-methoxy-1,3-benzodioxoleHMDB
Myristicin (6ci)HMDB
Myristicin from parsley leaf oilHMDB
MyristicineHMDB
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Name4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
Traditional Namemyristicin
CAS Registry Number607-91-0
SMILES
COC1=CC(CC=C)=CC2=C1OCO2
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
InChI KeyBNWJOHGLIBDBOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial applicationIndirect biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -20 °CNot Available
Boiling Point171.00 to 173.00 °C. @ 40.00 mm HgThe Good Scents Company Information System
Water Solubility46.43 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.586 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker144.74130932474
[M+H]+Baker141.69130932474
[M-H]-Not Available144.741http://allccs.zhulab.cn/database/detail?ID=AllCCS00001794
[M+H]+Not Available141.691http://allccs.zhulab.cn/database/detail?ID=AllCCS00001794
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP2.47ALOGPS
logP2.54ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.58 m³·mol⁻¹ChemAxon
Polarizability20.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.71431661259
DarkChem[M-H]-141.48231661259
DeepCCS[M+H]+136.62630932474
DeepCCS[M-H]-132.79830932474
DeepCCS[M-2H]-170.3930932474
DeepCCS[M+Na]+145.92930932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.032859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-142.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.5.8 minutes32390414
Predicted by Siyang on May 30, 202215.4079 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.17 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2064.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid498.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid194.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid323.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid580.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid734.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)137.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1332.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid473.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1485.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid450.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate497.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA522.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water28.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MyristicinCOC1=CC(CC=C)=CC2=C1OCO22231.0Standard polar33892256
MyristicinCOC1=CC(CC=C)=CC2=C1OCO21493.1Standard non polar33892256
MyristicinCOC1=CC(CC=C)=CC2=C1OCO21511.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Myristicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-1900000000-f2a18c6e6e42ac39f6612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myristicin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-5900000000-371b2263b19500bf8f812014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Myristicin , positive-QTOFsplash10-0api-2900000000-351fe6c26efba614a8812017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 10V, Positive-QTOFsplash10-0006-0900000000-ac75cb6f6c3586da7aea2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 20V, Positive-QTOFsplash10-0006-1900000000-b85689ec228e938e0ecc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 40V, Positive-QTOFsplash10-00lu-5900000000-b81250e22454ed5d59d32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 10V, Negative-QTOFsplash10-0006-0900000000-3477a22f9a26a9c1d3892015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 20V, Negative-QTOFsplash10-0006-0900000000-d7d0d133097da9fb4ec32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 40V, Negative-QTOFsplash10-005i-4900000000-223806e9de1823c5a6e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 10V, Positive-QTOFsplash10-0006-0900000000-f50d22f4768250e3bdf72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 20V, Positive-QTOFsplash10-0006-0900000000-eccd8c2af56eaae25cc62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 40V, Positive-QTOFsplash10-03fu-9300000000-7be3c7d384d05c36876b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 10V, Negative-QTOFsplash10-0006-0900000000-3b8fc77e2c5dffca77652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 20V, Negative-QTOFsplash10-0006-0900000000-bdb133e54a9aea38147a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myristicin 40V, Negative-QTOFsplash10-01p9-7900000000-cea14d0b0dcb3a57c3522021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014654
KNApSAcK IDC00002762
Chemspider ID4125
KEGG Compound IDC10480
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyristicin
METLIN IDNot Available
PubChem Compound4276
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1104961
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lee BK, Kim JH, Jung JW, Choi JW, Han ES, Lee SH, Ko KH, Ryu JH: Myristicin-induced neurotoxicity in human neuroblastoma SK-N-SH cells. Toxicol Lett. 2005 May 16;157(1):49-56. [PubMed:15795093 ]
  2. Morita T, Jinno K, Kawagishi H, Arimoto Y, Suganuma H, Inakuma T, Sugiyama K: Hepatoprotective effect of myristicin from nutmeg (Myristica fragrans) on lipopolysaccharide/d-galactosamine-induced liver injury. J Agric Food Chem. 2003 Mar 12;51(6):1560-5. [PubMed:12617584 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .