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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:06 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035964

Secondary Accession Numbers

HMDB35964

Metabolite Identification

Common Name

Artonin C

Description

Artonin C belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Artonin C has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make artonin C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Artonin C.

Structure

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


  Mrv0541 05061308492D          

 50 54  0  0  0  0            999 V2000
   -1.0787   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -4.6310    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
    1.3808   -4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6338   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 20  1  1  0  0  0  0
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 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
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 37 33  2  0  0  0  0
 38 26  1  0  0  0  0
 38 28  2  0  0  0  0
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 39 37  1  0  0  0  0
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 40 36  1  0  0  0  0
 41 23  1  0  0  0  0
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 43 31  2  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 48 38  1  0  0  0  0
 49 39  1  0  0  0  0
 50 40  2  0  0  0  0
M  END

HMDB0035964
     RDKit          3D
Artonin C
 88 92  0  0  0  0  0  0  0  0999 V2000
   -0.7413   -1.2186    4.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -1.1541    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.0243    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    0.1028    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.6528    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    2.0359    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    2.7067    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    2.6687    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.9573    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.6217   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.1620   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -1.4577   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.2073   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    1.3477   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    1.4883   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    0.4389   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    0.6175   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927    1.8557   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808    2.0221   -1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463    2.9380   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    2.7477   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    3.8849   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.0312   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -1.3200   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.0997   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0968   -3.2236    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 50 88  1  0
M  END


  Mrv0541 05061308492D          

 50 54  0  0  0  0            999 V2000
   -1.0787   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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
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M  END
> <DATABASE_ID>
HMDB0035964

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C\C1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-15,17-20,29-30,36,41-42,44-49H,16H2,1-3H3/b9-4+,13-6+

> <INCHI_KEY>
JMWCPXJWKKIWQK-NUTCGYRKSA-N

> <FORMULA>
C40H38O10

> <MOLECULAR_WEIGHT>
678.7237

> <EXACT_MASS>
678.246497436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.53357710015523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[3-(6-{2,4-dihydroxy-3-[(1E)-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
9.010963049

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9133305419034965

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.349901170299928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9760897678435656

> <JCHEM_POLAR_SURFACE_AREA>
195.98

> <JCHEM_REFRACTIVITY>
193.5244000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[3-(6-{2,4-dihydroxy-3-[(1E)-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035964
     RDKit          3D
Artonin C
 88 92  0  0  0  0  0  0  0  0999 V2000
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 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 40 80  1  0
 41 81  1  0
 43 82  1  0
 44 83  1  0
 46 84  1  0
 47 85  1  0
 49 86  1  0
 50 87  1  0
 50 88  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      -2.014  -3.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.296  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.296  -4.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.836  -4.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.117  -8.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.577  -8.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.474  -3.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.606  -6.146   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.916  -7.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.836  -7.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.146  -6.146   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.296  -7.480   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.672  -4.536   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.500  -7.920   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.916  -4.813   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.613  -5.665   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    9   20                                                       
CONECT    5    7   22                                                       
CONECT    6   13   22                                                       
CONECT    7    5   23                                                       
CONECT    8   10   24                                                       
CONECT    9    4   26                                                       
CONECT   10    8   25                                                       
CONECT   11   15   27                                                       
CONECT   12   14   28                                                       
CONECT   13    6   31                                                       
CONECT   14   12   32                                                       
CONECT   15   11   33                                                       
CONECT   16   21   29                                                       
CONECT   17   21   30                                                       
CONECT   18   23   34                                                       
CONECT   19   24   35                                                       
CONECT   20    1    2    4                                                  
CONECT   21    3   16   17                                                  
CONECT   22    5    6   34                                                  
CONECT   23    7   18   41                                                  
CONECT   24    8   19   42                                                  
CONECT   25   10   29   35                                                  
CONECT   26    9   32   38                                                  
CONECT   27   11   31   39                                                  
CONECT   28   12   38   40                                                  
CONECT   29   16   25   36                                                  
CONECT   30   17   36   37                                                  
CONECT   31   13   27   43                                                  
CONECT   32   14   26   44                                                  
CONECT   33   15   37   45                                                  
CONECT   34   18   22   46                                                  
CONECT   35   19   25   47                                                  
CONECT   36   29   30   40                                                  
CONECT   37   30   33   39                                                  
CONECT   38   26   28   48                                                  
CONECT   39   27   37   49                                                  
CONECT   40   28   36   50                                                  
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   40                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0035964
HETATM    1  C1  UNL     1      -0.741  -1.219   4.079  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.615  -1.154   2.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.483  -0.024   1.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.348   0.103   0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.028   0.653   0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.103   2.036   0.618  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.080   2.707   0.979  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.287   2.669   0.554  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.438   1.957   0.190  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.439   0.622  -0.112  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.622  -0.162  -0.355  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.402  -1.458  -0.389  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.982   0.207  -0.562  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.567   1.348  -0.703  1.00  0.00           C  
HETATM   15  C13 UNL     1       8.030   1.488  -0.901  1.00  0.00           C  
HETATM   16  C14 UNL     1       8.892   0.439  -0.924  1.00  0.00           C  
HETATM   17  C15 UNL     1      10.267   0.618  -1.100  1.00  0.00           C  
HETATM   18  C16 UNL     1      10.793   1.856  -1.256  1.00  0.00           C  
HETATM   19  O3  UNL     1      12.181   2.022  -1.432  1.00  0.00           O  
HETATM   20  C17 UNL     1       9.946   2.938  -1.238  1.00  0.00           C  
HETATM   21  C18 UNL     1       8.568   2.748  -1.061  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.816   3.885  -1.061  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.177  -0.031  -0.040  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.118  -1.320  -0.320  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.788  -1.100  -0.250  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.473  -0.714  -1.509  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.816  -1.164  -2.557  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.647   0.024  -1.830  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.902   0.283  -3.195  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.936   1.026  -3.653  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.849   1.599  -2.759  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.885   2.348  -3.311  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.651   1.379  -1.429  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.601   2.004  -0.522  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.725   1.864   0.763  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.789   2.616   1.521  1.00  0.00           C  
HETATM   37  C30 UNL     1      -7.579   3.521   0.638  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.660   1.548   2.147  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.556   0.597  -0.977  1.00  0.00           C  
HETATM   40  O8  UNL     1      -3.515   0.482   0.359  1.00  0.00           O  
HETATM   41  C33 UNL     1      -1.473  -2.154   0.528  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.480  -3.507  -0.082  1.00  0.00           C  
HETATM   43  C35 UNL     1      -0.682  -3.960  -1.058  1.00  0.00           C  
HETATM   44  C36 UNL     1      -0.811  -5.275  -1.498  1.00  0.00           C  
HETATM   45  C37 UNL     1      -1.750  -6.116  -0.940  1.00  0.00           C  
HETATM   46  O9  UNL     1      -1.825  -7.426  -1.432  1.00  0.00           O  
HETATM   47  C38 UNL     1      -2.584  -5.681   0.066  1.00  0.00           C  
HETATM   48  C39 UNL     1      -2.425  -4.382   0.470  1.00  0.00           C  
HETATM   49  O10 UNL     1      -3.281  -3.942   1.501  1.00  0.00           O  
HETATM   50  C40 UNL     1      -0.648  -2.412   1.829  1.00  0.00           C  
HETATM   51  H1  UNL     1       0.286  -1.316   4.544  1.00  0.00           H  
HETATM   52  H2  UNL     1      -1.273  -0.313   4.459  1.00  0.00           H  
HETATM   53  H3  UNL     1      -1.285  -2.139   4.424  1.00  0.00           H  
HETATM   54  H4  UNL     1      -0.462   0.910   2.530  1.00  0.00           H  
HETATM   55  H5  UNL     1      -1.075   0.972   0.258  1.00  0.00           H  
HETATM   56  H6  UNL     1      -0.009   3.693   1.186  1.00  0.00           H  
HETATM   57  H7  UNL     1       2.389   3.709   0.772  1.00  0.00           H  
HETATM   58  H8  UNL     1       4.365   2.503   0.189  1.00  0.00           H  
HETATM   59  H9  UNL     1       6.696  -0.666  -0.604  1.00  0.00           H  
HETATM   60  H10 UNL     1       5.961   2.224  -0.727  1.00  0.00           H  
HETATM   61  H11 UNL     1       8.570  -0.581  -0.809  1.00  0.00           H  
HETATM   62  H12 UNL     1      10.952  -0.246  -1.114  1.00  0.00           H  
HETATM   63  H13 UNL     1      12.784   2.154  -0.620  1.00  0.00           H  
HETATM   64  H14 UNL     1      10.362   3.928  -1.363  1.00  0.00           H  
HETATM   65  H15 UNL     1       6.845   3.938  -0.953  1.00  0.00           H  
HETATM   66  H16 UNL     1       2.439  -2.148  -0.563  1.00  0.00           H  
HETATM   67  H17 UNL     1       0.172  -1.609  -0.598  1.00  0.00           H  
HETATM   68  H18 UNL     1      -2.243  -0.125  -3.966  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.111   1.212  -4.712  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.576   2.787  -2.777  1.00  0.00           H  
HETATM   71  H21 UNL     1      -6.323   2.708  -0.960  1.00  0.00           H  
HETATM   72  H22 UNL     1      -5.125   1.230   1.344  1.00  0.00           H  
HETATM   73  H23 UNL     1      -6.314   3.232   2.309  1.00  0.00           H  
HETATM   74  H24 UNL     1      -6.854   4.272   0.221  1.00  0.00           H  
HETATM   75  H25 UNL     1      -8.276   4.099   1.295  1.00  0.00           H  
HETATM   76  H26 UNL     1      -8.174   3.032  -0.139  1.00  0.00           H  
HETATM   77  H27 UNL     1      -8.112   0.953   1.302  1.00  0.00           H  
HETATM   78  H28 UNL     1      -7.026   0.830   2.726  1.00  0.00           H  
HETATM   79  H29 UNL     1      -8.418   1.996   2.784  1.00  0.00           H  
HETATM   80  H30 UNL     1      -3.121   0.142   1.119  1.00  0.00           H  
HETATM   81  H31 UNL     1      -2.495  -1.905   0.810  1.00  0.00           H  
HETATM   82  H32 UNL     1       0.079  -3.378  -1.521  1.00  0.00           H  
HETATM   83  H33 UNL     1      -0.156  -5.649  -2.304  1.00  0.00           H  
HETATM   84  H34 UNL     1      -2.502  -8.098  -1.058  1.00  0.00           H  
HETATM   85  H35 UNL     1      -3.334  -6.344   0.519  1.00  0.00           H  
HETATM   86  H36 UNL     1      -3.972  -4.530   1.926  1.00  0.00           H  
HETATM   87  H37 UNL     1       0.375  -2.631   1.482  1.00  0.00           H  
HETATM   88  H38 UNL     1      -1.097  -3.224   2.412  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3   50
CONECT    3    4   54
CONECT    4    5   25   55
CONECT    5    6    6   23
CONECT    6    7    8
CONECT    7   56
CONECT    8    9    9   57
CONECT    9   10   58
CONECT   10   11   23   23
CONECT   11   12   12   13
CONECT   13   14   14   59
CONECT   14   15   60
CONECT   15   16   16   21
CONECT   16   17   61
CONECT   17   18   18   62
CONECT   18   19   20
CONECT   19   63
CONECT   20   21   21   64
CONECT   21   22
CONECT   22   65
CONECT   23   24
CONECT   24   66
CONECT   25   26   41   67
CONECT   26   27   27   28
CONECT   28   29   29   39
CONECT   29   30   68
CONECT   30   31   31   69
CONECT   31   32   33
CONECT   32   70
CONECT   33   34   39   39
CONECT   34   35   35   71
CONECT   35   36   72
CONECT   36   37   38   73
CONECT   37   74   75   76
CONECT   38   77   78   79
CONECT   39   40
CONECT   40   80
CONECT   41   42   50   81
CONECT   42   43   43   48
CONECT   43   44   82
CONECT   44   45   45   83
CONECT   45   46   47
CONECT   46   84
CONECT   47   48   48   85
CONECT   48   49
CONECT   49   86
CONECT   50   87   88
END

HMDB0035964
     RDKit          3D
Artonin C
 88 92  0  0  0  0  0  0  0  0999 V2000
   -0.7413   -1.2186    4.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -1.1541    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.0243    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    0.1028    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.6528    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    2.0359    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    2.7067    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    2.6687    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.9573    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.6217   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.1620   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -1.4577   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.2073   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    1.3477   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    1.4883   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    0.4389   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    0.6175   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927    1.8557   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808    2.0221   -1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463    2.9380   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    2.7477   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    3.8849   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.0312   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -1.3200   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.0997   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.7143   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.1644   -2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.0237   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.2831   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    1.0256   -3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    1.5985   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    2.3482   -3.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    1.3788   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    2.0037   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    1.8636    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7889    2.6156    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5787    3.5205    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604    1.5482    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    0.5965   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.4819    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -2.1538    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -3.5074   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -3.9605   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -5.2749   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -6.1162   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -7.4264   -1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -5.6810    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -4.3822    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -3.9422    1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.4121    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -1.3159    4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -0.3130    4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -2.1395    4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.9102    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.9717    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    3.6930    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    3.7095    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    2.5034    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -0.6661   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    2.2242   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700   -0.5811   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -0.2465   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836    2.1545   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    3.9283   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    3.9380   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -2.1480   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.6089   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.1252   -3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    1.2122   -4.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764    2.7868   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230    2.7083   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    1.2296    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139    3.2321    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    4.2724    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760    4.0989    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    3.0316   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1119    0.9530    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263    0.8297    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4183    1.9961    2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.1415    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -1.9047    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -3.3783   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -5.6493   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -8.0983   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -6.3442    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -4.5304    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -2.6311    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -3.2236    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₀

Average Molecular Weight

678.7237

Monoisotopic Molecular Weight

678.246497436

IUPAC Name

(2E)-1-[3-(6-{2,4-dihydroxy-3-[(1E)-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-[3-(6-{2,4-dihydroxy-3-[(1E)-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

CAS Registry Number

128553-97-9

SMILES

CC(C)\C=C\C1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-15,17-20,29-30,36,41-42,44-49H,16H2,1-3H3/b9-4+,13-6+

InChI Key

JMWCPXJWKKIWQK-NUTCGYRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Alkyl-phenylketone
Hydroxycinnamic acid or derivatives
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Styrene
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035964)

Source

Endogenous

Endogenous (HMDB: HMDB0035964)

Plant

Plant (HMDB: HMDB0035964)

Exogenous

Food

Food (HMDB: HMDB0035964)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035964)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035964)

Role

Biological role

Energy source (HMDB: HMDB0035964)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	169 - 171 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.9e-06 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	0.0032 g/L	ALOGPS
logP	4.96	ALOGPS
logP	9.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	195.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.52 m³·mol⁻¹	ChemAxon
Polarizability	72.53 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	250.021	30932474
DeepCCS	[M-H]-	248.194	30932474
DeepCCS	[M-2H]-	281.888	30932474
DeepCCS	[M+Na]+	255.667	30932474
AllCCS	[M+H]+	264.7	32859911
AllCCS	[M+H-H2O]+	263.5	32859911
AllCCS	[M+NH4]+	265.7	32859911
AllCCS	[M+Na]+	266.0	32859911
AllCCS	[M-H]-	245.4	32859911
AllCCS	[M+Na-2H]-	248.5	32859911
AllCCS	[M+HCOO]-	252.1	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.	6.51 minutes	32390414
Predicted by Siyang on May 30, 2022	18.638 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	38.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4061.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	127.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1303.0 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	1095.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1699.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	807.5 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	2269.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	693.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	601.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	188.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	90.3 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	22.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-08or-2965537000-b0cda1421d4e624f8873	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 C 10V, Positive-QTOF	splash10-01t9-0200139000-58c3456baa39037af6c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 20V, Positive-QTOF	splash10-096r-3732279000-59084d5ae3ed8fe6ec55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 40V, Positive-QTOF	splash10-000i-1916421000-006d54d80656dafb5f8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 10V, Negative-QTOF	splash10-004i-0100019000-e6362afe994442b2c99f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 20V, Negative-QTOF	splash10-056r-0540129000-c80f5b16ac0a71fbdcf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 40V, Negative-QTOF	splash10-056r-0940105000-3799b40050d5f63a7594	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 10V, Negative-QTOF	splash10-004i-0000109000-62eea80cbf3c9d2265ab	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 20V, Negative-QTOF	splash10-06vi-1610249000-5a8045baa74370dbb450	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 40V, Negative-QTOF	splash10-0pb9-0350419000-b7296909e60815f0c469	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 10V, Positive-QTOF	splash10-00b9-0000029000-fcfa72980d49289a2ec9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 20V, Positive-QTOF	splash10-00fr-0410219000-09bc483551b504922f56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin C 40V, Positive-QTOF	splash10-00kr-1900002000-3afea18c3f2eb756d13d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB014768

KNApSAcK ID

C00008079

Chemspider ID

35014057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14681571

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852791

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 C (HMDB0035964)

MOL for HMDB0035964 (Artonin C)

3D MOL for HMDB0035964 (Artonin C)

3D SDF for HMDB0035964 (Artonin C)

3D-SDF for HMDB0035964 (Artonin C)

PDB for HMDB0035964 (Artonin C)

3D PDB for HMDB0035964 (Artonin C)

SMILES for HMDB0035964 (Artonin C)

INCHI for HMDB0035964 (Artonin C)

Structure for HMDB0035964 (Artonin C)

3D Structure for HMDB0035964 (Artonin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra