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Showing metabocard for Myrtine (HMDB0030371)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:24 UTC
Update Date2022-03-07 02:52:31 UTC
HMDB IDHMDB0030371
Secondary Accession Numbers
  • HMDB30371
Metabolite Identification
Common NameMyrtine
DescriptionMyrtine belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. Myrtine is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). Myrtine has also been detected, but not quantified in, fruits. This could make myrtine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrtine.
Structure
Data?1563861975
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030371 (Myrtine)


  Mrv0541 02241215392D          

 12 13  0  0  0  0            999 V2000
   -1.4434    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030371 (Myrtine)

HMDB0030371
     RDKit          3D
Myrtine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.6053   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3369   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.7988   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    2.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    3.0535   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.1291   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.8652   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.9342    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.2753    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.5569    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.5103   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.3054    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.6447    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.5399   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.5169   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.2558   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.6364    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.7921   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.3290    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    2.9659   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.7914   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.1715    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.8323   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.2750    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1059   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.2080   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.1058    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.8191   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3221    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0030371 (Myrtine)


  Mrv0541 02241215392D          

 12 13  0  0  0  0            999 V2000
   -1.4434    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030371

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)CC2CCCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3

> <INCHI_KEY>
GDQCWCOVKFXWMP-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.2481

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.347857011517803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-octahydro-1H-quinolizin-2-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.4998410183333337

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.16166244492072

> <JCHEM_PKA_STRONGEST_BASIC>
8.980060462739408

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.694500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-octahydroquinolizin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030371 (Myrtine)

HMDB0030371
     RDKit          3D
Myrtine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.6053   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3369   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.7988   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    2.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    3.0535   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.1291   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.8652   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.9342    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.2753    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.5569    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.5103   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.3054    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.6447    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.5399   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.5169   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.2558   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.6364    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.7921   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.3290    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    2.9659   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.7914   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.1715    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.8323   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.2750    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1059   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.2080   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.1058    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.8191   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3221    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0030371 (Myrtine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.694   2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.308   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.078   2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.308   0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.078  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.078  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.694  -1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.694  -0.384   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.308   0.386   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.694   2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2    6   10                                                  
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0030371 (Myrtine)

COMPND    HMDB0030371
HETATM    1  C1  UNL     1      -2.206  -1.605  -0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.439  -0.337  -0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.331   0.799  -0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.620   2.084  -0.298  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.232   3.053  -0.677  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.175   2.129  -0.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.552   0.865  -0.393  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.892   0.934   0.312  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.725  -0.275   0.074  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.990  -1.557   0.050  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.542  -1.510  -0.203  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.142  -0.305   0.066  1.00  0.00           N  
HETATM   13  H1  UNL     1      -2.554  -1.645   0.784  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.144  -1.540  -0.885  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.693  -2.517  -0.601  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.320  -0.256  -1.665  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.584   0.636   0.985  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.251   0.792  -0.667  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.018   2.329   1.043  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.250   2.966  -0.644  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.740   0.791  -1.497  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.725   1.172   1.383  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.414   1.832  -0.117  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.540  -0.275   0.854  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.289  -0.106  -0.891  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.464  -2.208  -0.744  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.228  -2.106   1.009  1.00  0.00           H  
HETATM   28  H16 UNL     1       0.296  -1.819  -1.261  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.062  -2.322   0.421  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8   12   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28   29
END
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SMILES for HMDB0030371 (Myrtine)

CC1CC(=O)CC2CCCCN12
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INCHI for HMDB0030371 (Myrtine)

InChI=1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Myrtine hydrochlorideHMDB
MyrtineMeSH
Chemical FormulaC10H17NO
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
IUPAC Name4-methyl-octahydro-1H-quinolizin-2-one
Traditional Name4-methyl-octahydroquinolizin-2-one
CAS Registry Number66835-10-7
SMILES
CC1CC(=O)CC2CCCCN12
InChI Identifier
InChI=1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3
InChI KeyGDQCWCOVKFXWMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolizines
Sub ClassNot Available
Direct ParentQuinolizines
Alternative Parents
Substituents
  • Quinolizidine
  • Quinolizine
  • Piperidinone
  • Piperidine
  • Ketone
  • Tertiary amine
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility81090 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility68.2 g/LALOGPS
logP1.58ALOGPS
logP1.5ChemAxon
logS-0.39ALOGPS
pKa (Strongest Acidic)18.16ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.69 m³·mol⁻¹ChemAxon
Polarizability19.35 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]+136.4431661259
DarkChem[M-H]-132.93531661259
DeepCCS[M-2H]-172.89130932474
DeepCCS[M+Na]+148.34830932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-145.332859911

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, 2022.2.62 minutes32390414
Predicted by Siyang on May 30, 20228.9438 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid809.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid240.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid116.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid160.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid241.9 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 Acid261.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)610.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid646.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid146.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid654.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid159.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate739.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA429.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water240.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MyrtineCC1CC(=O)CC2CCCCN122152.1Standard polar33892256
MyrtineCC1CC(=O)CC2CCCCN121400.1Standard non polar33892256
MyrtineCC1CC(=O)CC2CCCCN121431.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Myrtine,1TMS,isomer #1CC1CC(O[Si](C)(C)C)=CC2CCCCN121549.9Semi standard non polar33892256
Myrtine,1TMS,isomer #1CC1CC(O[Si](C)(C)C)=CC2CCCCN121434.3Standard non polar33892256
Myrtine,1TMS,isomer #2CC1C=C(O[Si](C)(C)C)CC2CCCCN121539.6Semi standard non polar33892256
Myrtine,1TMS,isomer #2CC1C=C(O[Si](C)(C)C)CC2CCCCN121421.2Standard non polar33892256
Myrtine,1TBDMS,isomer #1CC1CC(O[Si](C)(C)C(C)(C)C)=CC2CCCCN121776.1Semi standard non polar33892256
Myrtine,1TBDMS,isomer #1CC1CC(O[Si](C)(C)C(C)(C)C)=CC2CCCCN121656.8Standard non polar33892256
Myrtine,1TBDMS,isomer #2CC1C=C(O[Si](C)(C)C(C)(C)C)CC2CCCCN121748.9Semi standard non polar33892256
Myrtine,1TBDMS,isomer #2CC1C=C(O[Si](C)(C)C(C)(C)C)CC2CCCCN121633.4Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002218
KNApSAcK IDC00057494
Chemspider ID383761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound433955
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1819361
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.. .