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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:54 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035961

Secondary Accession Numbers

HMDB35961

Metabolite Identification

Common Name

Artonin D

Description

Artonin D belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Artonin D has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make artonin D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artonin D.

Structure

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


  Mrv0541 05061308482D          

 50 55  0  0  0  0            999 V2000
   -4.2786    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    5.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    5.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    6.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    7.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    6.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    6.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    7.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    4.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    7.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    3.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 15 14  2  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 18  2  0  0  0  0
 23  7  1  0  0  0  0
 23 19  2  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 14  1  0  0  0  0
 27 10  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 30 25  1  0  0  0  0
 31 12  1  0  0  0  0
 32 18  1  0  0  0  0
 32 21  2  0  0  0  0
 33 19  1  0  0  0  0
 33 24  2  0  0  0  0
 34 13  1  0  0  0  0
 34 26  2  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 29  1  0  0  0  0
 36 31  2  0  0  0  0
 37 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 25  2  0  0  0  0
 38 36  1  0  0  0  0
 39 27  1  0  0  0  0
 39 35  1  0  0  0  0
 40  2  1  0  0  0  0
 40  3  1  0  0  0  0
 40 15  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 39  2  0  0  0  0
 50 34  1  0  0  0  0
 50 40  1  0  0  0  0
M  END

HMDB0035961
     RDKit          3D
Artonin D
 86 91  0  0  0  0  0  0  0  0999 V2000
   -0.9232   -5.5190   -2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -4.2317   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -3.4503   -2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -2.2100   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.8682   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -2.7513   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -4.0288   -1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -2.3808   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1130   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.1864   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.1689    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    2.0773    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.5437    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    2.7465    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    3.1845    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    4.5883    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    5.1684    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    4.4084    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718    4.9798    2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    3.0585    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    2.4418    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    1.1114    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.5647   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    0.3024   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -1.6569   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.5898   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -0.4573   -2.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    0.2909   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9136    1.3870   -3.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    3.0982   -2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.9020   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    3.8813   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962    5.2186    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1283    6.2512    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0429    3.7395   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    2.6439    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -2.2009   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.2513    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -3.0308    3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -3.9900    5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8894   -3.8745   -2.0059 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
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 43 80  1  0
 44 81  1  0
 46 82  1  0
 47 83  1  0
 49 84  1  0
 50 85  1  0
 50 86  1  0
M  END


  Mrv0541 05061308482D          

 50 55  0  0  0  0            999 V2000
   -4.2786    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    5.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    5.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    6.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035961

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1)C1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+

> <INCHI_KEY>
JIQSDJNLGMFGDV-VZUCSPMQSA-N

> <FORMULA>
C40H36O10

> <MOLECULAR_WEIGHT>
676.7078

> <EXACT_MASS>
676.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48982456173185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)-1-{3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
8.360226948666668

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.403849496183419

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.508901321073927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.029910649879764

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
191.42750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035961
     RDKit          3D
Artonin D
 86 91  0  0  0  0  0  0  0  0999 V2000
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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      -7.987   4.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.399  -3.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.299  -1.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.352  10.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.312  10.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  11.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.635  -2.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.714  -1.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.074   6.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.917   2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.233   9.095   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.069   4.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.269   1.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.135  -2.281   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.506  -2.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.536   1.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.323   4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.194  13.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.299  -2.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.615   3.369   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.980  11.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.565  13.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.927  -3.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.085  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.446   6.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.055  -0.743   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.395   1.495   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.165   1.131   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.951   3.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.525   8.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.288   3.643   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.901  13.008   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.378  -1.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.348   0.094   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.872   1.968   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.659   4.344   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.316  -0.043   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.738   5.882   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.281   0.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.798  -2.144   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.857  13.983   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.848  -5.021   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.897   8.958   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.263   2.270   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.470  13.709   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.749  -0.545   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.499  -1.045   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.110   6.582   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.421  -0.270   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.719  -0.606   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   40                                                            
CONECT    3   40                                                            
CONECT    4    6   21                                                       
CONECT    5   11   21                                                       
CONECT    6    4   22                                                       
CONECT    7    8   23                                                       
CONECT    8    7   24                                                       
CONECT    9   12   25                                                       
CONECT   10   13   27                                                       
CONECT   11    5   30                                                       
CONECT   12    9   31                                                       
CONECT   13   10   34                                                       
CONECT   14   15   26                                                       
CONECT   15   14   40                                                       
CONECT   16   20   28                                                       
CONECT   17   20   29                                                       
CONECT   18   22   32                                                       
CONECT   19   23   33                                                       
CONECT   20    1   16   17                                                  
CONECT   21    4    5   32                                                  
CONECT   22    6   18   41                                                  
CONECT   23    7   19   42                                                  
CONECT   24    8   28   33                                                  
CONECT   25    9   30   38                                                  
CONECT   26   14   34   37                                                  
CONECT   27   10   37   39                                                  
CONECT   28   16   24   35                                                  
CONECT   29   17   35   36                                                  
CONECT   30   11   25   43                                                  
CONECT   31   12   36   44                                                  
CONECT   32   18   21   45                                                  
CONECT   33   19   24   46                                                  
CONECT   34   13   26   50                                                  
CONECT   35   28   29   39                                                  
CONECT   36   29   31   38                                                  
CONECT   37   26   27   47                                                  
CONECT   38   25   36   48                                                  
CONECT   39   27   35   49                                                  
CONECT   40    2    3   15   50                                             
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   37                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   34   40                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0035961
HETATM    1  C1  UNL     1      -0.923  -5.519  -2.918  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.876  -4.232  -2.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.159  -3.450  -2.282  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.281  -2.210  -1.575  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.636  -1.868  -1.085  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.680  -2.751  -1.195  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.423  -4.029  -1.646  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.970  -2.381  -0.858  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.244  -1.113  -0.399  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.227  -0.186  -0.269  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.533   1.169   0.193  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.679   2.077   0.323  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.910   1.544   0.534  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.250   2.746   0.931  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.581   3.184   1.290  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.765   4.588   1.223  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.960   5.168   1.544  1.00  0.00           C  
HETATM   18  C16 UNL     1       9.046   4.408   1.951  1.00  0.00           C  
HETATM   19  O3  UNL     1      10.272   4.980   2.277  1.00  0.00           O  
HETATM   20  C17 UNL     1       8.873   3.058   2.020  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.635   2.442   1.690  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.639   1.111   1.830  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.948  -0.565  -0.608  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.900   0.302  -0.509  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.885  -1.657  -0.840  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.547  -0.590  -1.660  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.183  -0.457  -2.883  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.563   0.291  -1.190  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.945   0.260   0.134  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.891   1.102   0.676  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.499   2.029  -0.119  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.160   2.105  -1.433  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.185   1.231  -1.975  1.00  0.00           C  
HETATM   34  O7  UNL     1      -2.914   1.387  -3.303  1.00  0.00           O  
HETATM   35  C28 UNL     1      -4.799   3.098  -2.303  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.702   3.902  -1.763  1.00  0.00           C  
HETATM   37  C30 UNL     1      -6.115   3.881  -0.353  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.796   5.219   0.320  1.00  0.00           C  
HETATM   39  C32 UNL     1      -7.595   3.636  -0.263  1.00  0.00           C  
HETATM   40  O8  UNL     1      -5.462   2.897   0.398  1.00  0.00           O  
HETATM   41  C33 UNL     1      -1.911  -2.688  -0.428  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.860  -3.114   0.979  1.00  0.00           C  
HETATM   43  C35 UNL     1      -0.865  -2.829   1.867  1.00  0.00           C  
HETATM   44  C36 UNL     1      -0.894  -3.284   3.194  1.00  0.00           C  
HETATM   45  C37 UNL     1      -1.954  -4.045   3.630  1.00  0.00           C  
HETATM   46  O9  UNL     1      -1.965  -4.491   4.961  1.00  0.00           O  
HETATM   47  C38 UNL     1      -2.959  -4.340   2.753  1.00  0.00           C  
HETATM   48  C39 UNL     1      -2.914  -3.883   1.452  1.00  0.00           C  
HETATM   49  O10 UNL     1      -3.938  -4.199   0.618  1.00  0.00           O  
HETATM   50  C40 UNL     1      -2.016  -3.916  -1.294  1.00  0.00           C  
HETATM   51  H1  UNL     1       0.052  -6.041  -2.723  1.00  0.00           H  
HETATM   52  H2  UNL     1      -1.051  -5.329  -4.008  1.00  0.00           H  
HETATM   53  H3  UNL     1      -1.716  -6.157  -2.494  1.00  0.00           H  
HETATM   54  H4  UNL     1       0.899  -3.788  -3.017  1.00  0.00           H  
HETATM   55  H5  UNL     1       0.322  -1.475  -2.548  1.00  0.00           H  
HETATM   56  H6  UNL     1       3.193  -4.679  -1.725  1.00  0.00           H  
HETATM   57  H7  UNL     1       4.767  -3.126  -0.967  1.00  0.00           H  
HETATM   58  H8  UNL     1       5.265  -0.865  -0.145  1.00  0.00           H  
HETATM   59  H9  UNL     1       5.654   0.810   0.399  1.00  0.00           H  
HETATM   60  H10 UNL     1       4.409   3.477   1.005  1.00  0.00           H  
HETATM   61  H11 UNL     1       5.965   5.226   0.917  1.00  0.00           H  
HETATM   62  H12 UNL     1       8.128   6.251   1.498  1.00  0.00           H  
HETATM   63  H13 UNL     1      10.346   5.989   2.202  1.00  0.00           H  
HETATM   64  H14 UNL     1       9.720   2.465   2.338  1.00  0.00           H  
HETATM   65  H15 UNL     1       7.050   0.394   1.765  1.00  0.00           H  
HETATM   66  H16 UNL     1       0.795   1.218  -0.226  1.00  0.00           H  
HETATM   67  H17 UNL     1      -0.480  -1.128   0.035  1.00  0.00           H  
HETATM   68  H18 UNL     1      -2.479  -0.433   0.849  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.161   1.038   1.713  1.00  0.00           H  
HETATM   70  H20 UNL     1      -2.346   0.979  -3.952  1.00  0.00           H  
HETATM   71  H21 UNL     1      -4.510   3.128  -3.327  1.00  0.00           H  
HETATM   72  H22 UNL     1      -6.172   4.631  -2.418  1.00  0.00           H  
HETATM   73  H23 UNL     1      -4.765   5.133   0.776  1.00  0.00           H  
HETATM   74  H24 UNL     1      -5.834   6.041  -0.416  1.00  0.00           H  
HETATM   75  H25 UNL     1      -6.491   5.337   1.164  1.00  0.00           H  
HETATM   76  H26 UNL     1      -8.055   4.398   0.418  1.00  0.00           H  
HETATM   77  H27 UNL     1      -8.043   3.739  -1.274  1.00  0.00           H  
HETATM   78  H28 UNL     1      -7.821   2.644   0.193  1.00  0.00           H  
HETATM   79  H29 UNL     1      -2.908  -2.201  -0.563  1.00  0.00           H  
HETATM   80  H30 UNL     1      -0.036  -2.251   1.543  1.00  0.00           H  
HETATM   81  H31 UNL     1      -0.082  -3.031   3.863  1.00  0.00           H  
HETATM   82  H32 UNL     1      -2.366  -3.990   5.715  1.00  0.00           H  
HETATM   83  H33 UNL     1      -3.779  -4.945   3.128  1.00  0.00           H  
HETATM   84  H34 UNL     1      -4.720  -4.758   0.928  1.00  0.00           H  
HETATM   85  H35 UNL     1      -2.154  -4.849  -0.654  1.00  0.00           H  
HETATM   86  H36 UNL     1      -2.889  -3.874  -2.006  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   33
CONECT   29   30   68
CONECT   30   31   31   69
CONECT   31   32   40
CONECT   32   33   33   35
CONECT   33   34
CONECT   34   70
CONECT   35   36   36   71
CONECT   36   37   72
CONECT   37   38   39   40
CONECT   38   73   74   75
CONECT   39   76   77   78
CONECT   41   42   50   79
CONECT   42   43   43   48
CONECT   43   44   80
CONECT   44   45   45   81
CONECT   45   46   47
CONECT   46   82
CONECT   47   48   48   83
CONECT   48   49
CONECT   49   84
CONECT   50   85   86
END

HMDB0035961
     RDKit          3D
Artonin D
 86 91  0  0  0  0  0  0  0  0999 V2000
   -0.9232   -5.5190   -2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -4.2317   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -3.4503   -2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -2.2100   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.8682   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -2.7513   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -4.0288   -1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -2.3808   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1130   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.1864   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.1689    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    2.0773    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.5437    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    2.7465    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    3.1845    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    4.5883    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    5.1684    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    4.4084    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718    4.9798    2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    3.0585    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    2.4418    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    1.1114    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.5647   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    0.3024   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -1.6569   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.5898   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -0.4573   -2.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    0.2909   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.2604    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    1.1018    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    2.0287   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    2.1051   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    1.2312   -1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    1.3870   -3.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    3.0982   -2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.9020   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    3.8813   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962    5.2186    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5949    3.6363   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    2.8972    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -2.6884   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -3.1140    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.8288    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -3.2840    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -4.0451    3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -4.4911    4.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -4.3401    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -3.8828    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -4.1994    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -3.9156   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -6.0409   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -5.3293   -4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -6.1567   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -3.7882   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.4753   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -4.6787   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -3.1256   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8647   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.8104    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    3.4774    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    5.2256    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1283    6.2512    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    5.9885    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199    2.4648    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.3939    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.2184   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.1279    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.4332    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    1.0379    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.9786   -3.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097    3.1282   -3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    4.6309   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653    5.1329    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340    6.0405   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    5.3372    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    4.3979    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429    3.7395   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    2.6439    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -2.2009   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.2513    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -3.0308    3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -3.9900    5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -4.9448    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -4.7578    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -4.8486   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -3.8745   -2.0059 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

C₄₀H₃₆O₁₀

Average Molecular Weight

676.7078

Monoisotopic Molecular Weight

676.230847372

IUPAC Name

(2E)-3-(2,4-dihydroxyphenyl)-1-{3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

Traditional Name

(2E)-3-(2,4-dihydroxyphenyl)-1-{3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

CAS Registry Number

128532-95-6

SMILES

CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1)C1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+

InChI Key

JIQSDJNLGMFGDV-VZUCSPMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
2,2-dimethyl-1-benzopyran
Hydroxycinnamic acid or derivatives
1-benzopyran
Benzopyran
Resorcinol
Aryl alkyl ketone
Aryl ketone
Benzoyl
Styrene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035961)
Cell membrane (HMDB: HMDB0035961)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035961)

Source

Exogenous

Exogenous (HMDB: HMDB0035961)

Food

Food (HMDB: HMDB0035961)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035961)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035961)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 143 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.5e-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	0.0019 g/L	ALOGPS
logP	5.38	ALOGPS
logP	8.36	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	191.43 m³·mol⁻¹	ChemAxon
Polarizability	71.49 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	240.364	30932474
DeepCCS	[M-H]-	238.54	30932474
DeepCCS	[M-2H]-	272.318	30932474
DeepCCS	[M+Na]+	246.128	30932474
AllCCS	[M+H]+	263.2	32859911
AllCCS	[M+H-H2O]+	262.0	32859911
AllCCS	[M+NH4]+	264.2	32859911
AllCCS	[M+Na]+	264.5	32859911
AllCCS	[M-H]-	240.0	32859911
AllCCS	[M+Na-2H]-	242.8	32859911
AllCCS	[M+HCOO]-	246.0	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.	6.35 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3947.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	162.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	228.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	134.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1135.7 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	911.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1589.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	706.9 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	1912.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	664.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	186.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	138.8 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	16.7 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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gw0-2559324000-96e76f2c37493df316ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin D GC-MS (TMS_2_17) - 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 D 10V, Positive-QTOF	splash10-056r-0110139000-6904a7073906cdd6ef8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 20V, Positive-QTOF	splash10-0w29-0863279000-2056e300486cd98edf60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 40V, Positive-QTOF	splash10-000i-1948202000-fb2dbaab0c49e56e0e15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 10V, Negative-QTOF	splash10-004i-0100019000-b83ddcc8f6dac2b6234a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 20V, Negative-QTOF	splash10-004i-0640129000-28d1343b1c1f6a816bc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 40V, Negative-QTOF	splash10-0a6r-0924305000-585a110666f41e443882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 10V, Negative-QTOF	splash10-004i-0000009000-75f854b0c3c590f8a450	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 20V, Negative-QTOF	splash10-03gs-0910016000-9314e45faeefd40076a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 40V, Negative-QTOF	splash10-0fe0-2463209000-dc35aa27dbc66b8e5825	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 10V, Positive-QTOF	splash10-004i-0200159000-e0ec26a391ee3e90744a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 20V, Positive-QTOF	splash10-0a70-0530319000-ae1c0d71d162df42b7d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin D 40V, Positive-QTOF	splash10-014i-2910005000-30b64210ca8219d68259	2021-09-22	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

FDB014765

KNApSAcK ID

C00008080

Chemspider ID

35014056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14681573

PDB ID

Not Available

ChEBI ID

176286

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852771

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 D (HMDB0035961)

MOL for HMDB0035961 (Artonin D)

3D MOL for HMDB0035961 (Artonin D)

3D SDF for HMDB0035961 (Artonin D)

3D-SDF for HMDB0035961 (Artonin D)

PDB for HMDB0035961 (Artonin D)

3D PDB for HMDB0035961 (Artonin D)

SMILES for HMDB0035961 (Artonin D)

INCHI for HMDB0035961 (Artonin D)

Structure for HMDB0035961 (Artonin D)

3D Structure for HMDB0035961 (Artonin D)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra