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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:33:54 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034667

Secondary Accession Numbers

HMDB34667

Metabolite Identification

Common Name

Artonin B

Description

Artonin B belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Artonin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, artonin b has been detected, but not quantified in, fruits. This could make artonin b a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307592D          

 37 41  0  0  0  0            999 V2000
    1.5434    4.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4197   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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 37 27  1  0  0  0  0
 37 30  1  0  0  0  0
M  END

HMDB0034667
     RDKit          3D
Artonin B
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1481    1.3733   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307592D          

 37 41  0  0  0  0            999 V2000
    1.5434    4.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1407    2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3

> <INCHI_KEY>
IGNKZOMBJGAKHN-UHFFFAOYSA-N

> <FORMULA>
C30H30O7

> <MOLECULAR_WEIGHT>
502.555

> <EXACT_MASS>
502.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.85630319283595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
6.148521235999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.707432718236879

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.122758984364465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818247591030992

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
144.6028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034667
     RDKit          3D
Artonin B
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1481    1.3733   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    0.2739   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -0.9148   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.2413   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.5282   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    1.2068   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.1004    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -0.1623    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.7037    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    0.5196    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.6996    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -1.7585   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -2.9991    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.5920    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -3.9717   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.4447   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.5646   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    2.7819   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    3.8846   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    1.8457   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.1181   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    3.1605   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    3.5107   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.2970   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1016   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    2.5975    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950    1.3466   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    1.2623    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.8623    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -1.8347    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -2.0043    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -2.5806    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3322    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -3.0763    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.3615    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987   -1.2395    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.6381    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.3845   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    2.2948   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -0.8182   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524   -1.0175   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -1.8520   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -0.2928   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1975   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    2.0150    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.4326    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.9630    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -1.4573   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.9314    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4198    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -4.0144    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -3.4270   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -4.8334   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -4.3084   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    4.5766   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974    4.3966   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    3.9925   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    1.6988    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025    3.2804    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    3.1694    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    1.7512   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    0.2683   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.5357   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.7250    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -3.3310    3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178   -2.9219    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -0.6511    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37  4  1  0
 21  6  1  0
 37 29  1  0
 20  9  1  0
 28 16  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
 36 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.881   8.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.470   9.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -2.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.517  -0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.596   4.252   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.223   5.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.731   6.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.621   5.429   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320   1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.429   2.653   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.448  -0.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.037   4.575   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.361   7.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.037  -0.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.840   2.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.991   3.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.928   0.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.662   0.731   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.558   4.148   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.147   3.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.297   1.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.188   2.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.251   1.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.731   0.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.141   0.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.777   2.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.470   3.507   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.881   2.866   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.292   2.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.060   4.148   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.448   5.216   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.627   3.934   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.100  -0.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.511  -1.191   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.887   0.944   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.401   3.294   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.580   4.575   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7    8   13                                                       
CONECT    8    7   16                                                       
CONECT    9   10   15                                                       
CONECT   10    9   30                                                       
CONECT   11   17   18                                                       
CONECT   12   19   20                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    4   17                                                  
CONECT   15    9   24   27                                                  
CONECT   16    8   27   28                                                  
CONECT   17   11   14   21                                                  
CONECT   18   11   25   29                                                  
CONECT   19   12   22   31                                                  
CONECT   20   12   26   32                                                  
CONECT   21   17   22   26                                                  
CONECT   22   19   21   29                                                  
CONECT   23   24   25   28                                                  
CONECT   24   15   23   33                                                  
CONECT   25   18   23   34                                                  
CONECT   26   20   21   35                                                  
CONECT   27   15   16   37                                                  
CONECT   28   16   23   36                                                  
CONECT   29   18   22   36                                                  
CONECT   30    5    6   10   37                                             
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   28   29                                                       
CONECT   37   27   30                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0034667
HETATM    1  C1  UNL     1       6.148   1.373  -1.118  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.428   0.274  -1.123  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.939  -0.915  -1.845  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.146   0.241  -0.456  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.429   1.528  -0.333  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.973   1.207  -0.232  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.513   0.100   0.431  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.241  -0.162   0.643  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.648   0.704   0.178  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.993   0.520   0.350  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.603  -0.700   0.981  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.712  -1.758  -0.035  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.389  -2.999   0.164  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.870  -3.592   1.404  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.556  -3.972  -0.992  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.940   1.445  -0.137  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.519   2.565  -0.806  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.173   2.782  -1.001  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.684   3.885  -1.665  1.00  0.00           O  
HETATM   20  C18 UNL     1      -0.261   1.846  -0.505  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.071   2.118  -0.724  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.463   3.161  -1.351  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.515   3.511  -1.308  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.815   3.297  -1.124  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.308   2.102  -0.409  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.146   2.598   0.767  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.295   1.347  -1.309  1.00  0.00           C  
HETATM   28  O4  UNL     1      -4.286   1.262   0.038  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.531  -0.862   0.922  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.141  -1.835   1.844  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.778  -2.004   2.038  1.00  0.00           O  
HETATM   32  C27 UNL     1       3.076  -2.581   2.523  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.396  -2.332   2.264  1.00  0.00           C  
HETATM   34  O6  UNL     1       5.342  -3.076   2.947  1.00  0.00           O  
HETATM   35  C29 UNL     1       4.842  -1.362   1.341  1.00  0.00           C  
HETATM   36  O7  UNL     1       6.199  -1.240   1.215  1.00  0.00           O  
HETATM   37  C30 UNL     1       3.883  -0.638   0.672  1.00  0.00           C  
HETATM   38  H1  UNL     1       7.093   1.385  -1.639  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.862   2.295  -0.619  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.767  -0.818  -2.950  1.00  0.00           H  
HETATM   41  H4  UNL     1       7.052  -1.018  -1.737  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.418  -1.852  -1.547  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.479  -0.293  -1.316  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.629   2.197  -1.190  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.739   2.015   0.634  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.573  -0.433   1.400  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.934  -0.963   1.833  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.093  -1.457  -1.021  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.805  -2.931   2.265  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.565  -4.420   1.699  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.853  -4.014   1.161  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.314  -3.427  -1.949  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.887  -4.833  -0.873  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.600  -4.308  -0.968  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.277   4.577  -2.037  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.197   4.397  -1.836  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.554   3.993  -1.492  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.591   1.699   1.254  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.902   3.280   0.364  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.499   3.169   1.457  1.00  0.00           H  
HETATM   61  H24 UNL     1      -7.322   1.751  -1.199  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.295   0.268  -1.055  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.932   1.536  -2.348  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.525  -2.725   2.732  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.742  -3.331   3.232  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.318  -2.922   2.783  1.00  0.00           H  
HETATM   67  H30 UNL     1       6.741  -0.651   0.713  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3    4
CONECT    3   40   41   42
CONECT    4    5   37   43
CONECT    5    6   44   45
CONECT    6    7    7   21
CONECT    7    8   29
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   16
CONECT   11   12   46   47
CONECT   12   13   13   48
CONECT   13   14   15
CONECT   14   49   50   51
CONECT   15   52   53   54
CONECT   16   17   17   28
CONECT   17   18   23
CONECT   18   19   20   20
CONECT   19   55
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   24   56
CONECT   24   25   57
CONECT   25   26   27   28
CONECT   26   58   59   60
CONECT   27   61   62   63
CONECT   29   30   30   37
CONECT   30   31   32
CONECT   31   64
CONECT   32   33   33   65
CONECT   33   34   35
CONECT   34   66
CONECT   35   36   37   37
CONECT   36   67
END

HMDB0034667
     RDKit          3D
Artonin B
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1481    1.3733   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    0.2739   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -0.9148   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.2413   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.5282   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    1.2068   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.1004    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -0.1623    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.7037    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    0.5196    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.6996    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -1.7585   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -2.9991    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.5920    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -3.9717   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.4447   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.5646   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    2.7819   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    3.8846   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    1.8457   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.1181   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    3.1605   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    3.5107   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.2970   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1016   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    2.5975    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950    1.3466   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    1.2623    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.8623    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -1.8347    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -2.0043    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -2.5806    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3322    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -3.0763    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.3615    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987   -1.2395    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.6381    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.3845   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    2.2948   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -0.8182   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524   -1.0175   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -1.8520   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -0.2928   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1975   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    2.0150    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.4326    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.9630    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -1.4573   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.9314    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4198    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -4.0144    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -3.4270   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -4.8334   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -4.3084   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    4.5766   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974    4.3966   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    3.9925   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    1.6988    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025    3.2804    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    3.1694    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    1.7512   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    0.2683   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.5357   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.7250    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -3.3310    3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178   -2.9219    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -0.6511    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37  4  1  0
 21  6  1  0
 37 29  1  0
 20  9  1  0
 28 16  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
 36 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Artonin b	MeSH

Chemical Formula

C₃₀H₃₀O₇

Average Molecular Weight

502.555

Monoisotopic Molecular Weight

502.199153314

IUPAC Name

5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

Traditional Name

5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

CAS Registry Number

124693-70-5

SMILES

CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O

InChI Identifier

InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3

InChI Key

IGNKZOMBJGAKHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Naphthopyranone
Naphthopyran
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Polyol
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034667)

Cellular substructure

Membrane (HMDB: HMDB0034667)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034667)

Source

Exogenous

Food

Food (HMDB: HMDB0034667)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034667)

Not Available

Nutrient (HMDB: HMDB0034667)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 222 °C	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
Water Solubility	0.0068 g/L	ALOGPS
logP	4.86	ALOGPS
logP	6.15	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.6 m³·mol⁻¹	ChemAxon
Polarizability	54.86 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	212.273	30932474
DeepCCS	[M-H]-	209.877	30932474
DeepCCS	[M-2H]-	242.761	30932474
DeepCCS	[M+Na]+	218.185	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.0	32859911
AllCCS	[M+NH4]+	221.9	32859911
AllCCS	[M+Na]+	222.4	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin B	CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O	5599.6	Standard polar	33892256
Artonin B	CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O	4248.8	Standard non polar	33892256
Artonin B	CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O	4227.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin B,1TMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O)C=C(O)C(O)=C21	3959.8	Semi standard non polar	33892256
Artonin B,1TMS,isomer #2	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O)C(O)=C21	3990.5	Semi standard non polar	33892256
Artonin B,1TMS,isomer #3	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C)C(O)=C21	3990.3	Semi standard non polar	33892256
Artonin B,1TMS,isomer #4	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O)C=C(O)C(O[Si](C)(C)C)=C21	3919.9	Semi standard non polar	33892256
Artonin B,2TMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O)C(O)=C21	3870.6	Semi standard non polar	33892256
Artonin B,2TMS,isomer #2	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C)C(O)=C21	3883.3	Semi standard non polar	33892256
Artonin B,2TMS,isomer #3	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O)C=C(O)C(O[Si](C)(C)C)=C21	3820.5	Semi standard non polar	33892256
Artonin B,2TMS,isomer #4	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C21	3894.9	Semi standard non polar	33892256
Artonin B,2TMS,isomer #5	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C21	3861.4	Semi standard non polar	33892256
Artonin B,2TMS,isomer #6	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C21	3882.8	Semi standard non polar	33892256
Artonin B,3TMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C21	3832.7	Semi standard non polar	33892256
Artonin B,3TMS,isomer #2	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C21	3801.2	Semi standard non polar	33892256
Artonin B,3TMS,isomer #3	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C21	3792.5	Semi standard non polar	33892256
Artonin B,3TMS,isomer #4	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C21	3825.9	Semi standard non polar	33892256
Artonin B,4TMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C21	3783.5	Semi standard non polar	33892256
Artonin B,1TBDMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O)C=C(O)C(O)=C21	4204.3	Semi standard non polar	33892256
Artonin B,1TBDMS,isomer #2	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C21	4217.6	Semi standard non polar	33892256
Artonin B,1TBDMS,isomer #3	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C21	4238.8	Semi standard non polar	33892256
Artonin B,1TBDMS,isomer #4	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C21	4168.3	Semi standard non polar	33892256
Artonin B,2TBDMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C21	4308.2	Semi standard non polar	33892256
Artonin B,2TBDMS,isomer #2	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C21	4309.4	Semi standard non polar	33892256
Artonin B,2TBDMS,isomer #3	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C21	4244.9	Semi standard non polar	33892256
Artonin B,2TBDMS,isomer #4	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C21	4328.4	Semi standard non polar	33892256
Artonin B,2TBDMS,isomer #5	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C21	4289.9	Semi standard non polar	33892256
Artonin B,2TBDMS,isomer #6	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C21	4307.8	Semi standard non polar	33892256
Artonin B,3TBDMS,isomer #1	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C21	4408.7	Semi standard non polar	33892256
Artonin B,3TBDMS,isomer #2	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C21	4372.6	Semi standard non polar	33892256
Artonin B,3TBDMS,isomer #3	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C21	4358.9	Semi standard non polar	33892256
Artonin B,3TBDMS,isomer #4	C=C(C)C1CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C21	4396.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1000900000-c4f514094c0c384fc52e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin B GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1000029000-7e0ad14555092c54338a	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 10V, Positive-QTOF	splash10-0udi-1000980000-b0e8d30bdb7e2c321f54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 20V, Positive-QTOF	splash10-0hi2-2100910000-39694d7a34e2dec24781	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 40V, Positive-QTOF	splash10-0170-9527800000-f970f2b5cb1acb473585	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 10V, Negative-QTOF	splash10-0udi-0000290000-c70677c6e730d2bfe8e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 20V, Negative-QTOF	splash10-0udi-0010970000-dc25d34c8ad44b79fd06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 40V, Negative-QTOF	splash10-0api-0351900000-0b01b65a98d9c90b3267	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 10V, Negative-QTOF	splash10-0udi-0000090000-27a32bd6c97a965edc44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 20V, Negative-QTOF	splash10-0udi-0000090000-27a32bd6c97a965edc44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 40V, Negative-QTOF	splash10-0a4r-0090010000-7e9d5fac0bdd16aa0613	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 10V, Positive-QTOF	splash10-0udi-0000090000-db49500cd3a1fa636786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 20V, Positive-QTOF	splash10-0udi-0000090000-db49500cd3a1fa636786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin B 40V, Positive-QTOF	splash10-0f79-0090250000-7dd066fbdb79c38212a8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013192

KNApSAcK ID

C00029738

Chemspider ID

10138595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11964501

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Artonin B (HMDB0034667)

MOL for HMDB0034667 (Artonin B)

3D MOL for HMDB0034667 (Artonin B)

3D SDF for HMDB0034667 (Artonin B)

3D-SDF for HMDB0034667 (Artonin B)

PDB for HMDB0034667 (Artonin B)

3D PDB for HMDB0034667 (Artonin B)

SMILES for HMDB0034667 (Artonin B)

INCHI for HMDB0034667 (Artonin B)

Structure for HMDB0034667 (Artonin B)

3D Structure for HMDB0034667 (Artonin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra