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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:44 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040673

Secondary Accession Numbers

HMDB40673

Metabolite Identification

Common Name

Artonin K

Description

Artonin K belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Thus, artonin K is considered to be a flavonoid. Artonin K has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make artonin K a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artonin K.

Structure

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


  Mrv0541 02241215512D          

 28 32  0  0  0  0            999 V2000
    2.1011   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0040673
     RDKit          3D
Artonin K
 46 50  0  0  0  0  0  0  0  0999 V2000
    7.1513    0.0636   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    0.6806   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    0.1967   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -0.8787    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.3948    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -2.4809    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -0.7537    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.2236    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -2.2089    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.5350    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.5447   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.9865   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.3646   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.8356   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.2410   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    2.2813   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.7540   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    2.8013   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.2807   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    2.7994   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.2462   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.7827    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.2398    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -1.0993    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -0.8042    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -1.6031    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.4540   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.4736    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -0.1531    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    0.7455   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -0.9048   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.4137    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.0275    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6854   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    3.5169   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    3.6201   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749    3.5622   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.3589    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -2.1097    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.3099    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.3389    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.6775    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.4720    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -0.7113   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -1.6337   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -2.3932   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14  3  1  0
 22 15  1  0
 13  7  1  0
 28 21  1  0
 24 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END


  Mrv0541 02241215512D          

 28 32  0  0  0  0            999 V2000
    2.1011   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040673

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/c1-21(2)10-6-9-18(25)16-11(22)4-8(26-3)5-14(16)27-19(9)17-12(23)7-13(24)20(28-21)15(10)17/h4-5,7,10,22-24H,6H2,1-3H3

> <INCHI_KEY>
NMKFZSNRHNHWLX-UHFFFAOYSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.3634

> <EXACT_MASS>
382.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.282721280924044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.980615549666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.42450896413736

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.208778334554342

> <JCHEM_PKA_STRONGEST_BASIC>
10.754098908808892

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
100.63240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonin K

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040673
     RDKit          3D
Artonin K
 46 50  0  0  0  0  0  0  0  0999 V2000
    7.1513    0.0636   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    0.6806   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    0.1967   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -0.8787    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.3948    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -2.4809    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -0.7537    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.2236    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -2.2089    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.5350    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.5447   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.9865   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.3646   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.8356   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.2410   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    2.2813   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.7540   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    2.8013   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.2807   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    2.7994   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.2462   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.7827    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.2398    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -1.0993    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -0.8042    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -1.6031    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.4540   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.4736    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -0.1531    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    0.7455   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -0.9048   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.4137    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.0275    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6854   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    3.5169   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    3.6201   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749    3.5622   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.3589    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -2.1097    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.3099    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.3389    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.6775    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.4720    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -0.7113   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -1.6337   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -2.3932   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14  3  1  0
 22 15  1  0
 13  7  1  0
 28 21  1  0
 24 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.922  -3.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.257  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.257  -1.155   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.370   0.280   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.078   3.464   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.078   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.413   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.413  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.744  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.079  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.079   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.744   1.925   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.744   3.464   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.745  -0.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.410  -1.155   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.078  -1.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.256  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.256   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.588   1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.922   1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.922  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.588  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.588  -2.694   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.256  -3.464   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.588  -3.464   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.410   1.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.410   3.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.745   2.322   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3   26                                                       
CONECT    5    6                                                            
CONECT    6    5    7   18                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   10   14                                                       
CONECT   16    8   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18    6   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21    3   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23    1   22   24                                                  
CONECT   24   23                                                            
CONECT   25    2                                                            
CONECT   26    4   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0040673
HETATM    1  C1  UNL     1       7.151   0.064  -0.265  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.955   0.681  -0.626  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.731   0.197  -0.159  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.716  -0.879   0.648  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.501  -1.395   1.139  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.545  -2.481   1.949  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.347  -0.754   0.756  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.137  -1.224   1.210  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.016  -2.209   1.958  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.012  -0.535   0.790  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.125   0.545  -0.027  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.274   0.986  -0.456  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.378   0.365  -0.084  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.586   0.836  -0.540  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.089   1.241  -0.435  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.112   2.281  -1.337  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.093   2.754  -1.812  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.350   2.801  -1.724  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.545   2.281  -1.209  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.771   2.799  -1.598  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.523   1.246  -0.310  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.269   0.783   0.030  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.472  -0.240   1.089  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.313  -1.099   1.250  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.779  -0.804   0.631  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.488  -1.603   1.671  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.724  -1.454  -0.717  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.456   0.474   0.404  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.222  -0.153   0.824  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.012   0.745  -0.483  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.265  -0.905  -0.800  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.624  -1.414   0.972  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.922  -3.027   2.412  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.620   1.685  -1.180  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.153   3.517  -2.477  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.360   3.620  -2.434  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.775   3.562  -2.261  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.731   0.359   2.014  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.381  -2.110   0.790  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.161  -1.310   2.352  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.057  -1.339   2.665  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.214  -2.677   1.512  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.588  -1.472   1.677  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.274  -0.711  -1.421  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.749  -1.634  -1.078  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.180  -2.393  -0.754  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8   13
CONECT    8    9    9   10
CONECT   10   11   11   24
CONECT   11   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   34
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   35
CONECT   18   19   19   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   22   28
CONECT   22   23
CONECT   23   24   25   38
CONECT   24   39   40
CONECT   25   26   27   28
CONECT   26   41   42   43
CONECT   27   44   45   46
END

HMDB0040673
     RDKit          3D
Artonin K
 46 50  0  0  0  0  0  0  0  0999 V2000
    7.1513    0.0636   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    0.6806   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    0.1967   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -0.8787    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.3948    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -2.4809    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -0.7537    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.2236    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -2.2089    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.5350    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.5447   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.9865   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.3646   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.8356   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.2410   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    2.2813   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.7540   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    2.8013   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.2807   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    2.7994   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.2462   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.7827    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.2398    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -1.0993    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -0.8042    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -1.6031    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.4540   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.4736    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -0.1531    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    0.7455   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -0.9048   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.4137    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.0275    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6854   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    3.5169   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    3.6201   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749    3.5622   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.3589    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -2.1097    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.3099    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.3389    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.6775    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.4720    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -0.7113   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -1.6337   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -2.3932   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14  3  1  0
 22 15  1  0
 13  7  1  0
 28 21  1  0
 24 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a,6-dihydro-1,3,8-Trihydroxy-10-methoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one	HMDB

Chemical Formula

C₂₁H₁₈O₇

Average Molecular Weight

382.3634

Monoisotopic Molecular Weight

382.10525293

IUPAC Name

8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one

Traditional Name

artonin K

CAS Registry Number

148719-61-3

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2O

InChI Identifier

InChI=1S/C21H18O7/c1-21(2)10-6-9-18(25)16-11(22)4-8(26-3)5-14(16)27-19(9)17-12(23)7-13(24)20(28-21)15(10)17/h4-5,7,10,22-24H,6H2,1-3H3

InChI Key

NMKFZSNRHNHWLX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Naphthopyranone
Xanthone
Naphthopyran
Chromone
1-naphthol
Naphthalene
Coumaran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Ether
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111521 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040673)

Cellular substructure

Membrane (HMDB: HMDB0040673)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040673)

Source

Exogenous

Food

Food (HMDB: HMDB0040673)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040673)

Not Available

Nutrient (HMDB: HMDB0040673)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	312 - 314 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.99 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	0.04 g/L	ALOGPS
logP	3.72	ALOGPS
logP	2.98	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-8.2	ChemAxon
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.63 m³·mol⁻¹	ChemAxon
Polarizability	39.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.166	31661259
DarkChem	[M-H]-	186.167	31661259
DeepCCS	[M+H]+	193.053	30932474
DeepCCS	[M-H]-	190.658	30932474
DeepCCS	[M-2H]-	223.698	30932474
DeepCCS	[M+Na]+	198.966	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin K	COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2O	5177.0	Standard polar	33892256
Artonin K	COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2O	3303.0	Standard non polar	33892256
Artonin K	COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2O	3637.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin K,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O)C=C(O)C2=C1C(C3)C(C)(C)O2	3371.8	Semi standard non polar	33892256
Artonin K,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(O)C=C(O[Si](C)(C)C)C2=C1C(C3)C(C)(C)O2	3390.0	Semi standard non polar	33892256
Artonin K,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C)C=C(O)C2=C1C(C3)C(C)(C)O2	3446.0	Semi standard non polar	33892256
Artonin K,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C)C=C(O)C2=C1C(C3)C(C)(C)O2	3377.6	Semi standard non polar	33892256
Artonin K,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O)C=C(O[Si](C)(C)C)C2=C1C(C3)C(C)(C)O2	3297.9	Semi standard non polar	33892256
Artonin K,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1C(C3)C(C)(C)O2	3367.8	Semi standard non polar	33892256
Artonin K,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1C(C3)C(C)(C)O2	3341.1	Semi standard non polar	33892256
Artonin K,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O)C=C(O)C2=C1C(C3)C(C)(C)O2	3593.3	Semi standard non polar	33892256
Artonin K,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(C3)C(C)(C)O2	3623.9	Semi standard non polar	33892256
Artonin K,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1C(C3)C(C)(C)O2	3664.3	Semi standard non polar	33892256
Artonin K,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1C(C3)C(C)(C)O2	3840.2	Semi standard non polar	33892256
Artonin K,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(C3)C(C)(C)O2	3756.7	Semi standard non polar	33892256
Artonin K,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(C3)C(C)(C)O2	3822.9	Semi standard non polar	33892256
Artonin K,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(C3)C(C)(C)O2	3968.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin K GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0519000000-ea5dd562fb97da2f3a30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin K GC-MS (3 TMS) - 70eV, Positive	splash10-00ai-1240190000-20ab97862f1cc4d91263	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin K GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 K 10V, Positive-QTOF	splash10-001i-0009000000-4bac95640cf6976f13e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 20V, Positive-QTOF	splash10-001i-0109000000-9398adf74c6c0cb31321	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 40V, Positive-QTOF	splash10-02br-0429000000-989f12b0818dfedae9d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 10V, Negative-QTOF	splash10-001i-0009000000-22a5ec4a0004c3bf989c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 20V, Negative-QTOF	splash10-001i-0009000000-1a4b59dfa2856e36bb0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 40V, Negative-QTOF	splash10-015j-1079000000-15e66b660425c47644a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 10V, Negative-QTOF	splash10-001i-0009000000-97d29fbd6611e8487d01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 20V, Negative-QTOF	splash10-001i-0009000000-97d29fbd6611e8487d01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 40V, Negative-QTOF	splash10-0api-0693000000-6ccbd767503b0938ad26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 10V, Positive-QTOF	splash10-001i-0009000000-518a326a332637d903d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 20V, Positive-QTOF	splash10-001i-0009000000-518a326a332637d903d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin K 40V, Positive-QTOF	splash10-0159-0729000000-7a939feadad1288b5599	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020470

KNApSAcK ID

C00013480

Chemspider ID

24844322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15340661

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885321

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 K (HMDB0040673)

MOL for HMDB0040673 (Artonin K)

3D MOL for HMDB0040673 (Artonin K)

3D SDF for HMDB0040673 (Artonin K)

3D-SDF for HMDB0040673 (Artonin K)

PDB for HMDB0040673 (Artonin K)

3D PDB for HMDB0040673 (Artonin K)

SMILES for HMDB0040673 (Artonin K)

INCHI for HMDB0040673 (Artonin K)

Structure for HMDB0040673 (Artonin K)

3D Structure for HMDB0040673 (Artonin K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra