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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:15:06 UTC

Update Date

2021-09-23 18:15:06 UTC

HMDB ID

HMDB0302501

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Description

5 is a member of the class of compounds known as diterpene lactones. Diterpene lactones are diterpenoids containing a lactone moiety. 5 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5 can be found in roman camomile, which makes 5 a potential biomarker for the consumption of this food product. 5 is a non-carcinogenic (not listed by IARC) potentially toxic compound. 5 (five ) is a number, numeral, and glyph. It is the natural number following 4 and preceding 6 . Manganese mainly affects the nervous system and may cause behavioral changes and other nervous system effects, which include movements that may become slow and clumsy. This combination of symptoms when sufficiently severe is referred to as ‚Äúmanganism‚Äù (L228) (T3DB).

Structure

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


  Mrv0541 02241205042D          

 39 39  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  2  0  0  0  0
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M  END

HMDB0302501
     RDKit          3D
5
 91 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241205042D          

 39 39  0  0  0  0            999 V2000
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302501

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=C(OC1=O)C(C)C(O)C(\C)=C\C\C=C(/C)C\C(C)=C\C(\C)=C\CC(O)C(C)C(O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+

> <INCHI_KEY>
OTNYCNDIGKWKTO-RCXJYNBZSA-N

> <FORMULA>
C34H52O5

> <MOLECULAR_WEIGHT>
540.7737

> <EXACT_MASS>
540.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.630550115522205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.684889255333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.442136127291093

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903658069890536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830414426204145

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
168.65380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302501
     RDKit          3D
5
 91 91  0  0  0  0  0  0  0  0999 V2000
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 36 91  1  0
M  END

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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0302501
HETATM    1  C1  UNL     1      12.532  -1.988  -1.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.062  -2.001  -1.179  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.391  -1.106  -0.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.044  -0.017   0.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.873  -1.166  -0.470  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.501  -1.306   0.873  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.333   0.117  -1.004  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.871   0.338  -2.453  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.836   0.119  -1.084  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.365  -0.892  -1.901  1.00  0.00           O  
HETATM   11  C9  UNL     1       6.194   0.114   0.292  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.734   0.156   0.067  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.972   1.121   0.593  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.595   2.153   1.413  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.570   1.023   0.290  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.583   1.813   0.632  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.792   3.021   1.444  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.212   1.451   0.125  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.728   1.150   1.218  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.132   2.148   2.206  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.243  -0.081   1.258  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.178  -0.607   2.232  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.518  -1.033   1.804  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.048  -0.907   0.619  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.340  -0.280  -0.528  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.468  -1.425   0.399  1.00  0.00           C  
HETATM   27  O3  UNL     1      -5.807  -2.158   1.513  1.00  0.00           O  
HETATM   28  C25 UNL     1      -6.328  -0.254   0.130  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.294   0.663   1.367  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.709  -0.610  -0.266  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.459  -1.629   0.272  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.745  -1.887  -0.162  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.335  -1.119  -1.168  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.728  -1.377  -1.599  1.00  0.00           C  
HETATM   35  C32 UNL     1     -12.747  -0.513  -0.917  1.00  0.00           C  
HETATM   36  C33 UNL     1     -12.602   0.955  -1.106  1.00  0.00           C  
HETATM   37  C34 UNL     1      -9.524  -0.122  -1.658  1.00  0.00           C  
HETATM   38  O4  UNL     1     -10.017   0.610  -2.588  1.00  0.00           O  
HETATM   39  O5  UNL     1      -8.315   0.088  -1.221  1.00  0.00           O  
HETATM   40  H1  UNL     1      12.986  -2.969  -0.965  1.00  0.00           H  
HETATM   41  H2  UNL     1      12.930  -1.191  -0.549  1.00  0.00           H  
HETATM   42  H3  UNL     1      12.874  -1.673  -2.253  1.00  0.00           H  
HETATM   43  H4  UNL     1      10.509  -2.766  -1.708  1.00  0.00           H  
HETATM   44  H5  UNL     1      10.283   0.593   0.799  1.00  0.00           H  
HETATM   45  H6  UNL     1      11.577   0.677  -0.437  1.00  0.00           H  
HETATM   46  H7  UNL     1      11.705  -0.434   1.040  1.00  0.00           H  
HETATM   47  H8  UNL     1       8.519  -2.024  -1.033  1.00  0.00           H  
HETATM   48  H9  UNL     1       8.770  -2.183   1.234  1.00  0.00           H  
HETATM   49  H10 UNL     1       8.718   0.990  -0.445  1.00  0.00           H  
HETATM   50  H11 UNL     1       8.607  -0.516  -3.069  1.00  0.00           H  
HETATM   51  H12 UNL     1       8.362   1.270  -2.795  1.00  0.00           H  
HETATM   52  H13 UNL     1       9.946   0.560  -2.372  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.535   1.077  -1.622  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.372  -1.781  -1.478  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.401  -0.925   0.717  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.625   0.830   0.952  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.285  -0.649  -0.561  1.00  0.00           H  
HETATM   58  H19 UNL     1       5.552   1.799   1.926  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.964   2.348   2.325  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.808   3.079   0.861  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.253   0.143  -0.327  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.878   3.683   1.259  1.00  0.00           H  
HETATM   63  H24 UNL     1       1.825   2.846   2.511  1.00  0.00           H  
HETATM   64  H25 UNL     1       2.632   3.644   1.097  1.00  0.00           H  
HETATM   65  H26 UNL     1       0.281   0.625  -0.608  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.197   2.310  -0.476  1.00  0.00           H  
HETATM   67  H28 UNL     1      -2.145   1.862   2.594  1.00  0.00           H  
HETATM   68  H29 UNL     1      -0.398   2.222   3.021  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.309   3.154   1.742  1.00  0.00           H  
HETATM   70  H31 UNL     1      -0.897  -0.799   0.481  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.246   0.008   3.175  1.00  0.00           H  
HETATM   72  H33 UNL     1      -1.648  -1.549   2.654  1.00  0.00           H  
HETATM   73  H34 UNL     1      -4.131  -1.525   2.625  1.00  0.00           H  
HETATM   74  H35 UNL     1      -4.076  -0.104  -1.379  1.00  0.00           H  
HETATM   75  H36 UNL     1      -2.600  -0.950  -0.978  1.00  0.00           H  
HETATM   76  H37 UNL     1      -3.001   0.719  -0.270  1.00  0.00           H  
HETATM   77  H38 UNL     1      -5.378  -2.119  -0.471  1.00  0.00           H  
HETATM   78  H39 UNL     1      -6.099  -1.574   2.271  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.903   0.327  -0.739  1.00  0.00           H  
HETATM   80  H41 UNL     1      -7.265   0.534   1.893  1.00  0.00           H  
HETATM   81  H42 UNL     1      -5.513   0.368   2.087  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.238   1.731   1.071  1.00  0.00           H  
HETATM   83  H44 UNL     1      -8.016  -2.238   1.059  1.00  0.00           H  
HETATM   84  H45 UNL     1     -10.331  -2.695   0.268  1.00  0.00           H  
HETATM   85  H46 UNL     1     -11.837  -1.354  -2.705  1.00  0.00           H  
HETATM   86  H47 UNL     1     -11.957  -2.432  -1.314  1.00  0.00           H  
HETATM   87  H48 UNL     1     -12.638  -0.695   0.201  1.00  0.00           H  
HETATM   88  H49 UNL     1     -13.792  -0.869  -1.118  1.00  0.00           H  
HETATM   89  H50 UNL     1     -12.608   1.228  -2.181  1.00  0.00           H  
HETATM   90  H51 UNL     1     -13.464   1.446  -0.582  1.00  0.00           H  
HETATM   91  H52 UNL     1     -11.703   1.380  -0.633  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3   43
CONECT    3    4    5
CONECT    4   44   45   46
CONECT    5    6    7   47
CONECT    6   48
CONECT    7    8    9   49
CONECT    8   50   51   52
CONECT    9   10   11   53
CONECT   10   54
CONECT   11   12   55   56
CONECT   12   13   13   57
CONECT   13   14   15
CONECT   14   58   59   60
CONECT   15   16   16   61
CONECT   16   17   18
CONECT   17   62   63   64
CONECT   18   19   65   66
CONECT   19   20   21   21
CONECT   20   67   68   69
CONECT   21   22   70
CONECT   22   23   71   72
CONECT   23   24   24   73
CONECT   24   25   26
CONECT   25   74   75   76
CONECT   26   27   28   77
CONECT   27   78
CONECT   28   29   30   79
CONECT   29   80   81   82
CONECT   30   31   31   39
CONECT   31   32   83
CONECT   32   33   33   84
CONECT   33   34   37
CONECT   34   35   85   86
CONECT   35   36   87   88
CONECT   36   89   90   91
CONECT   37   38   38   39
END

HMDB0302501
     RDKit          3D
5
 91 91  0  0  0  0  0  0  0  0999 V2000
   12.5320   -1.9880   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621   -2.0012   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912   -1.1064   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0444   -0.0166    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732   -1.1662   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015   -1.3058    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334    0.1174   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    0.3384   -2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364    0.1189   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.8921   -1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    0.1144    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    0.1560    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.1214    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    2.1533    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    1.0230    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.8126    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    3.0212    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    1.4514    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.1498    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    2.1478    2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.0811    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -0.6066    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.0330    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -0.9067    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.2804   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.4253    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -2.1576    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -0.2543    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937    0.6627    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087   -0.6105   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4591   -1.6294    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7452   -1.8868   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3346   -1.1190   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7277   -1.3772   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7468   -0.5131   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6022    0.9548   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5245   -0.1220   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0174    0.6101   -2.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3146    0.0882   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859   -2.9686   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -1.1912   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8737   -1.6734   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089   -2.7664   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2827    0.5929    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5770    0.6765   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046   -0.4341    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -2.0240   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696   -2.1831    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7184    0.9900   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -0.5159   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    1.2703   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.5598   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347    1.0773   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -1.7808   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -0.9246    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.8304    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.6488   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    1.7987    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    2.3484    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    3.0787    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.1428   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    3.6829    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.8463    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    3.6443    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.6247   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    2.3097   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    1.8616    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    2.2224    3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    3.1539    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -0.7990    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    0.0081    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.5490    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -1.5248    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -0.1043   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -0.9498   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.7189   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779   -2.1189   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994   -1.5736    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025    0.3266   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648    0.5337    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    0.3680    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376    1.7314    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0164   -2.2385    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3306   -2.6951    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8371   -1.3541   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9571   -2.4320   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6383   -0.6946    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7923   -0.8694   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6081    1.2276   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4645    1.4457   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7034    1.3801   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 36 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₅

Average Molecular Weight

540.7737

Monoisotopic Molecular Weight

540.381474774

IUPAC Name

3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-2H-pyran-2-one

Traditional Name

3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

CAS Registry Number

Not Available

SMILES

CCCC1=CC=C(OC1=O)C(C)C(O)C(\C)=C\C\C=C(/C)C\C(C)=C\C(\C)=C\CC(O)C(C)C(O)C(\C)=C\C

InChI Identifier

InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+

InChI Key

OTNYCNDIGKWKTO-RCXJYNBZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Pyranone
Fatty acyl
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Organoheterocyclic compound
Polyol
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302501)

Food

Herb and spice

Herb

Roman camomile (FooDB: FOOD00046)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.46	ALOGPS
logP	6.68	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	168.65 m³·mol⁻¹	ChemAxon
Polarizability	62.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	241.55	32859911
AllCCS	[M+H-H2O]+	239.865	32859911
AllCCS	[M+Na]+	243.538	32859911
AllCCS	[M+NH4]+	243.096	32859911
AllCCS	[M-H]-	231.953	32859911
AllCCS	[M+Na-2H]-	236.392	32859911
AllCCS	[M+HCOO]-	241.409	32859911
DeepCCS	[M+H]+	233.815	30932474
DeepCCS	[M-H]-	231.419	30932474
DeepCCS	[M-2H]-	264.63	30932474
DeepCCS	[M+Na]+	239.638	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.1991 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3374.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	637.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	594.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1417.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	789.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1114.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	122.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 10V, Positive-QTOF	splash10-05fr-0001090000-4f67b164291b117fa010	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 20V, Positive-QTOF	splash10-0a4i-6449270000-7d6221b7850b0ac6898f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 40V, Positive-QTOF	splash10-0kxr-9378210000-ffb0f3595b39b5405021	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 10V, Negative-QTOF	splash10-000i-0100390000-219b36cffacffa7c39af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 20V, Negative-QTOF	splash10-02aa-6900530000-04cd90fe685990ca6526	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 40V, Negative-QTOF	splash10-044i-6910210000-14adb7e138c9de3263fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 10V, Positive-QTOF	splash10-0a4r-1326690000-2dd27ac1363c2839015f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 20V, Positive-QTOF	splash10-0aor-9334550000-474697e4279f73c1e21e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 40V, Positive-QTOF	splash10-0a4m-8932100000-0810a28e8dbd9da172df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 10V, Negative-QTOF	splash10-000i-3000090000-64b5222b387abb072fc3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 20V, Negative-QTOF	splash10-01p9-2901320000-1794def2b32349c729ef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5 40V, Negative-QTOF	splash10-014u-1549610000-053ecf33847e15307762	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004819

KNApSAcK ID

Not Available

Chemspider ID

4579126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5468405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5 (HMDB0302501)

MOL for HMDB0302501 (5)

3D MOL for HMDB0302501 (5)

3D SDF for HMDB0302501 (5)

3D-SDF for HMDB0302501 (5)

PDB for HMDB0302501 (5)

3D PDB for HMDB0302501 (5)

SMILES for HMDB0302501 (5)

INCHI for HMDB0302501 (5)

Structure for HMDB0302501 (5)

3D Structure for HMDB0302501 (5)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra