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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:08:09 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035187

Secondary Accession Numbers

HMDB35187

Metabolite Identification

Common Name

Artonin F

Description

Artonin F 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. Thus, artonin F is considered to be a flavonoid. Artonin F has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make artonin F a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Artonin F.

Structure

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


  Mrv0541 05061308172D          

 37 42  0  0  0  0            999 V2000
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M  END

HMDB0035187
     RDKit          3D
Artonin F
 67 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308172D          

 37 42  0  0  0  0            999 V2000
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 34 24  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 25  1  0  0  0  0
 36 29  1  0  0  0  0
 37 28  1  0  0  0  0
 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2

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

> <INCHI_KEY>
GKWNQOINHKVKOT-UHFFFAOYSA-N

> <FORMULA>
C30H30O7

> <MOLECULAR_WEIGHT>
502.555

> <EXACT_MASS>
502.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.76114112057144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-3,9,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁵,¹⁰.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.767477216666666

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.255304074601258

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.215960866285371

> <JCHEM_PKA_STRONGEST_BASIC>
10.716461664231646

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
142.8054

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonin F

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035187
     RDKit          3D
Artonin F
 67 72  0  0  0  0  0  0  0  0999 V2000
    6.1134    3.0943    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.7506   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    3.8004   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    1.5200   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0661   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    0.4885   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.7686   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -1.3441    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.6390   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -1.1541    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -0.4580    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    0.7974   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    1.3719   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.5389   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    0.6508   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.2338   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    2.4865   -1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    1.6441   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    1.1834    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -0.2600    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -0.6408    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -1.9613    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -2.3902    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -2.7938    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -2.3485    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -3.1550    1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.0288    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    0.4329    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    1.2380   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    2.6073   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509    0.4773   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -2.6943    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -3.3445    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.7712    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -2.7413    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -3.6842   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.5209   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    2.5459    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    2.8346    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    4.1632    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    3.5122   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    4.1222   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    4.6989   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    0.7612    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.3311   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.8955   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    3.2202   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    2.6870   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.6776   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    1.6937    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -3.3368    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -3.7999    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -3.0956    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2377    2.6777    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.7686   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    3.4136    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115   -0.4211   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    1.0922   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.0741   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -3.1840    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -4.3657    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -3.3643    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -3.0636    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.6942    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -3.4226   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -3.3678   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -4.7374   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 16  6  1  0
 29 19  1  0
 37  7  1  0
 15  9  1  0
 27 20  1  0
 27 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 36 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      -6.916 -11.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.247  -8.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.591 -10.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.571 -10.709   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.181   2.423   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.492   3.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.579  -8.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.577  -7.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.243  -7.222   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.245  -8.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.914  -9.524   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.243  -6.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.575  -6.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.906  -4.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.241  -4.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.905  -2.598   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.910  -7.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.574  -4.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.237  -2.602   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.579  -9.530   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.432  -4.140   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.094   0.479   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.574  -4.135   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.237  -1.827   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.239  -4.142   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.912  -8.758   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.860   2.080   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   10   15                                                       
CONECT   10    9   29                                                       
CONECT   11   16   17                                                       
CONECT   12   18   19                                                       
CONECT   13    1    2    7                                                  
CONECT   14    8   23   25                                                  
CONECT   15    9   25   26                                                  
CONECT   16   11   24   27                                                  
CONECT   17   11   20   30                                                  
CONECT   18   12   21   31                                                  
CONECT   19   12   28   32                                                  
CONECT   20   17   21   28                                                  
CONECT   21   18   20   27                                                  
CONECT   22   23   24   26                                                  
CONECT   23   14   22   33                                                  
CONECT   24   16   22   34                                                  
CONECT   25   14   15   36                                                  
CONECT   26   15   22   35                                                  
CONECT   27   16   21   35                                                  
CONECT   28   19   20   37                                                  
CONECT   29    3    4   10   36                                             
CONECT   30    5    6   17   37                                             
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   26   27                                                       
CONECT   36   25   29                                                       
CONECT   37   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0035187
HETATM    1  C1  UNL     1       6.113   3.094   0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.224   2.751  -0.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.800   3.800  -1.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.812   1.520  -0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.919   1.066  -1.435  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.657   0.488  -0.946  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.638  -0.769  -0.415  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.451  -1.344   0.057  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.266  -0.639  -0.008  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.876  -1.154   0.430  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.973  -0.458   0.351  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.039   0.797  -0.164  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.870   1.372  -0.631  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.893   2.539  -1.115  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.300   0.651  -0.555  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.468   1.234  -1.027  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.532   2.486  -1.564  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.251   1.644  -0.344  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.405   1.183   0.428  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.327  -0.260   0.756  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.594  -0.641   1.049  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.728  -1.961   1.485  1.00  0.00           C  
HETATM   23  O4  UNL     1      -7.014  -2.390   1.797  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.652  -2.794   1.601  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.365  -2.349   1.281  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.285  -3.155   1.387  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.231  -1.029   0.844  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.481   0.433   0.826  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.777   1.238  -0.171  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.364   2.607  -0.245  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.851   0.477  -1.459  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.512  -2.694   0.618  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.655  -3.344   0.672  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.912  -2.771   0.185  1.00  0.00           C  
HETATM   35  C29 UNL     1       4.858  -2.741   1.388  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.499  -3.684  -0.894  1.00  0.00           C  
HETATM   37  O7  UNL     1       3.784  -1.521  -0.323  1.00  0.00           O  
HETATM   38  H1  UNL     1       5.818   2.546   1.889  1.00  0.00           H  
HETATM   39  H2  UNL     1       7.184   2.835   0.740  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.100   4.163   1.212  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.914   3.512  -2.197  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.742   4.122  -0.932  1.00  0.00           H  
HETATM   43  H6  UNL     1       5.470   4.699  -1.005  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.122   0.761   0.361  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.525   0.331  -2.032  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.675   1.895  -2.114  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.966   3.220  -1.762  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.981   2.687  -0.062  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.425   1.678  -1.457  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.464   1.694   1.438  1.00  0.00           H  
HETATM   51  H14 UNL     1      -7.133  -3.337   2.113  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.759  -3.800   1.935  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.360  -3.096   1.242  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.238   2.678   0.455  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.738   2.769  -1.276  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.676   3.414   0.031  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.511  -0.421  -1.402  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.263   1.092  -2.290  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.837   0.074  -1.728  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.647  -3.184   0.995  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.644  -4.366   1.107  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.490  -3.364   2.224  1.00  0.00           H  
HETATM   63  H26 UNL     1       5.877  -3.064   1.108  1.00  0.00           H  
HETATM   64  H27 UNL     1       4.914  -1.694   1.778  1.00  0.00           H  
HETATM   65  H28 UNL     1       5.562  -3.423  -0.969  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.026  -3.368  -1.859  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.285  -4.737  -0.715  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4    4
CONECT    3   41   42   43
CONECT    4    5   44
CONECT    5    6   45   46
CONECT    6    7    7   16
CONECT    7    8   37
CONECT    8    9    9   32
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   27
CONECT   12   13   18
CONECT   13   14   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   47
CONECT   18   19   48   49
CONECT   19   20   29   50
CONECT   20   21   21   27
CONECT   21   22   28
CONECT   22   23   24   24
CONECT   23   51
CONECT   24   25   52
CONECT   25   26   27   27
CONECT   26   53
CONECT   28   29
CONECT   29   30   31
CONECT   30   54   55   56
CONECT   31   57   58   59
CONECT   32   33   33   60
CONECT   33   34   61
CONECT   34   35   36   37
CONECT   35   62   63   64
CONECT   36   65   66   67
END

HMDB0035187
     RDKit          3D
Artonin F
 67 72  0  0  0  0  0  0  0  0999 V2000
    6.1134    3.0943    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.7506   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    3.8004   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    1.5200   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0661   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    0.4885   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.7686   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -1.3441    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.6390   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -1.1541    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -0.4580    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    0.7974   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    1.3719   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.5389   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    0.6508   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.2338   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    2.4865   -1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    1.6441   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    1.1834    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -0.2600    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -0.6408    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -1.9613    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -2.3902    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -2.7938    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -2.3485    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -3.1550    1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.0288    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    0.4329    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    1.2380   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    2.6073   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509    0.4773   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -2.6943    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -3.3445    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.7712    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -2.7413    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -3.6842   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.5209   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    2.5459    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    2.8346    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    4.1632    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    3.5122   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    4.1222   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    4.6989   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    0.7612    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.3311   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.8955   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    3.2202   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    2.6870   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.6776   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    1.6937    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -3.3368    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -3.7999    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -3.0956    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2377    2.6777    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.7686   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    3.4136    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115   -0.4211   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    1.0922   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.0741   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -3.1840    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -4.3657    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -3.3643    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -3.0636    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.6942    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -3.4226   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -3.3678   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -4.7374   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 16  6  1  0
 29 19  1  0
 37  7  1  0
 15  9  1  0
 27 20  1  0
 27 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₇

Average Molecular Weight

502.555

Monoisotopic Molecular Weight

502.199153314

IUPAC Name

12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-3,9,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁵,¹⁰.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one

Traditional Name

artonin F

CAS Registry Number

129683-94-9

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2

InChI Identifier

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

InChI Key

GKWNQOINHKVKOT-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
Coumaran
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
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

Flavones and Flavonols (LMPK12111518 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035187)
Cell membrane (HMDB: HMDB0035187)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035187)

Source

Exogenous

Exogenous (HMDB: HMDB0035187)

Food

Food (HMDB: HMDB0035187)

Fruit

Tropical fruit

Breadfruit (FooDB: FOOD00309)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035187)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035187)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	248 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00023 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	5.64	ALOGPS
logP	5.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-8.2	ChemAxon
pKa (Strongest Basic)	10.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.81 m³·mol⁻¹	ChemAxon
Polarizability	55.76 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	217.544	31661259
DarkChem	[M-H]-	215.043	31661259
DeepCCS	[M+H]+	218.334	30932474
DeepCCS	[M-H]-	215.939	30932474
DeepCCS	[M-2H]-	248.865	30932474
DeepCCS	[M+Na]+	224.247	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.0	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	217.8	32859911
AllCCS	[M+Na-2H]-	218.2	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.97 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7969 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.62 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3658.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	344.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	253.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	953.9 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	879.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1628.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	742.1 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	1575.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	597.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	523.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	205.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	341.8 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin F	CC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2	5239.1	Standard polar	33892256
Artonin F	CC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2	3912.6	Standard non polar	33892256
Artonin F	CC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2	4245.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin F,1TMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O)=CC(O)=C35)C(=O)C2=C1O[Si](C)(C)C	3789.7	Semi standard non polar	33892256
Artonin F,1TMS,isomer #2	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O)=CC(O[Si](C)(C)C)=C35)C(=O)C2=C1O	3868.8	Semi standard non polar	33892256
Artonin F,1TMS,isomer #3	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C)=CC(O)=C35)C(=O)C2=C1O	3837.0	Semi standard non polar	33892256
Artonin F,2TMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C)=CC(O)=C35)C(=O)C2=C1O[Si](C)(C)C	3730.4	Semi standard non polar	33892256
Artonin F,2TMS,isomer #2	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O)=CC(O[Si](C)(C)C)=C35)C(=O)C2=C1O[Si](C)(C)C	3784.4	Semi standard non polar	33892256
Artonin F,2TMS,isomer #3	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C35)C(=O)C2=C1O	3799.5	Semi standard non polar	33892256
Artonin F,3TMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C35)C(=O)C2=C1O[Si](C)(C)C	3747.6	Semi standard non polar	33892256
Artonin F,1TBDMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O)=CC(O)=C35)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4006.9	Semi standard non polar	33892256
Artonin F,1TBDMS,isomer #2	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C35)C(=O)C2=C1O	4097.3	Semi standard non polar	33892256
Artonin F,1TBDMS,isomer #3	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C35)C(=O)C2=C1O	4067.4	Semi standard non polar	33892256
Artonin F,2TBDMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C35)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4128.6	Semi standard non polar	33892256
Artonin F,2TBDMS,isomer #2	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C35)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4171.9	Semi standard non polar	33892256
Artonin F,2TBDMS,isomer #3	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C35)C(=O)C2=C1O	4234.7	Semi standard non polar	33892256
Artonin F,3TBDMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC4C5=C(OC4(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C35)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4300.3	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 F GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2010900000-894b679da4ecccb6ab84	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin F GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2103029000-74e85e677504c2962917	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 F 10V, Positive-QTOF	splash10-0udi-1000890000-91be348d980d829445bf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 20V, Positive-QTOF	splash10-0mi2-2000910000-580b6bc418795d1276f0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 40V, Positive-QTOF	splash10-066r-5012900000-edc6d990665b7adb1473	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 10V, Negative-QTOF	splash10-0udi-0000190000-7f355ecf8fba9337bbca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 20V, Negative-QTOF	splash10-0udi-0010980000-3912a2c36f2adeaa2a60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 40V, Negative-QTOF	splash10-067r-0142900000-7d345ce4231a982b9ed4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 10V, Negative-QTOF	splash10-0udi-0000090000-27a32bd6c97a965edc44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 20V, Negative-QTOF	splash10-0udi-0000090000-27a32bd6c97a965edc44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 40V, Negative-QTOF	splash10-0a4r-0090010000-7e9d5fac0bdd16aa0613	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 10V, Positive-QTOF	splash10-0udi-0000090000-db49500cd3a1fa636786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 20V, Positive-QTOF	splash10-0udi-0000090000-db49500cd3a1fa636786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin F 40V, Positive-QTOF	splash10-0f79-0090250000-51ff50700d8384e3ac9c	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

FDB013833

KNApSAcK ID

C00013489

Chemspider ID

10211392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14680593

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848261

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 F (HMDB0035187)

MOL for HMDB0035187 (Artonin F)

3D MOL for HMDB0035187 (Artonin F)

3D SDF for HMDB0035187 (Artonin F)

3D-SDF for HMDB0035187 (Artonin F)

PDB for HMDB0035187 (Artonin F)

3D PDB for HMDB0035187 (Artonin F)

SMILES for HMDB0035187 (Artonin F)

INCHI for HMDB0035187 (Artonin F)

Structure for HMDB0035187 (Artonin F)

3D Structure for HMDB0035187 (Artonin F)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra