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Showing metabocard for Isomyristicin (HMDB0035275)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:13:53 UTC
Update Date2023-02-21 17:24:45 UTC
HMDB IDHMDB0035275
Secondary Accession Numbers
  • HMDB35275
Metabolite Identification
Common NameIsomyristicin
DescriptionIsomyristicin 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. Isomyristicin has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make isomyristicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isomyristicin.
Structure
Data?1677000285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035275 (Isomyristicin)

  Mrv0541 05061308202D          

 14 15  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035275 (Isomyristicin)

HMDB0035275
     RDKit          3D
Isomyristicin
 26 27  0  0  0  0  0  0  0  0999 V2000
    4.2856    1.5312    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.6479    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.1109   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.2934    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.8347   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.0594   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.5808   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.8918   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -1.2759    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -1.8313    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -1.0405    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -3.1695    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -3.5253    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.2819    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    1.8341    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    2.4776   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    1.0458   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.3704    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    2.1452   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8817   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    2.6336    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    1.9230   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.2150   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.5338    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -3.7767   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -4.3007    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  1 17  1  0
  2 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

3D SDF for HMDB0035275 (Isomyristicin)

  Mrv0541 05061308202D          

 14 15  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035275

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=CC(\C=C\C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+

> <INCHI_KEY>
DHUZAAUGHUHIDS-ONEGZZNKSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.708498627414983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.562145080666667

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539030515253374

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
53.647900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035275 (Isomyristicin)

HMDB0035275
     RDKit          3D
Isomyristicin
 26 27  0  0  0  0  0  0  0  0999 V2000
    4.2856    1.5312    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.6479    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.1109   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.2934    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.8347   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.0594   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.5808   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.8918   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -1.2759    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -1.8313    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -1.0405    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -3.1695    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -3.5253    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.2819    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    1.8341    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    2.4776   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    1.0458   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.3704    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    2.1452   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8817   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    2.6336    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    1.9230   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.2150   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.5338    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -3.7767   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -4.3007    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  1 17  1  0
  2 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 HMDB0035275 (Isomyristicin)

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       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   13   14                                                       
CONECT    8    4    5    6                                                  
CONECT    9    5   11   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11    9   10   14                                                  
CONECT   12    2    9                                                       
CONECT   13    7   10                                                       
CONECT   14    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0035275 (Isomyristicin)

COMPND    HMDB0035275
HETATM    1  C1  UNL     1       4.286   1.531   0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.074   0.648   0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.860   1.111  -0.054  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.670   0.293   0.069  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.588   0.835  -0.160  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.728   0.059  -0.044  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.973   0.581  -0.267  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.267   1.892  -0.623  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.638  -1.276   0.304  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.420  -1.831   0.534  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.704  -1.041   0.413  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.646  -3.169   0.859  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.930  -3.525   0.387  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.609  -2.282   0.491  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.656   1.834   0.995  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.978   2.478  -0.519  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.051   1.046  -0.633  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.267  -0.370   0.426  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.746   2.145  -0.326  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.626   1.882  -0.430  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.086   2.634   0.175  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.361   1.923  -0.897  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.747   2.215  -1.569  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.642  -1.534   0.606  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.903  -3.777  -0.704  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.411  -4.301   0.997  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4   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 HMDB0035275 (Isomyristicin)

COC1=C2OCOC2=CC(\C=C\C)=C1
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INCHI for HMDB0035275 (Isomyristicin)

InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Name4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
Traditional Name4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
CAS Registry Number487-62-7
SMILES
COC1=C2OCOC2=CC(\C=C\C)=C1
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
InChI KeyDHUZAAUGHUHIDS-ONEGZZNKSA-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
  • Styrene
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point44 - 45 °CNot Available
Boiling Point281.35 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.234 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013937
KNApSAcK IDC00050961
Chemspider ID4941116
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436484
PDB IDNot Available
ChEBI ID173923
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1567561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .