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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:46:24 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041124

Secondary Accession Numbers

HMDB41124

Metabolite Identification

Common Name

Artonin Q

Description

Artonin Q belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Artonin Q is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, artonin Q has been detected, but not quantified in, fruits. This could make artonin Q a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061312242D          

 39 43  0  0  0  0            999 V2000
    1.5765    4.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 39 26  1  0  0  0  0
 39 30  1  0  0  0  0
M  END

HMDB0041124
     RDKit          3D
Artonin Q
 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312242D          

 39 43  0  0  0  0            999 V2000
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 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 17  1  0  0  0  0
 27 22  2  0  0  0  0
 28 19  2  0  0  0  0
 28 21  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 11  1  0  0  0  0
 31 13  1  0  0  0  0
 31 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32 20  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 29  2  0  0  0  0
 36 31  1  0  0  0  0
 37  7  1  0  0  0  0
 37 29  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 26  1  0  0  0  0
 39 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041124

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3

> <INCHI_KEY>
RYPVESRWZADKJR-UHFFFAOYSA-N

> <FORMULA>
C31H30O8

> <MOLECULAR_WEIGHT>
530.5651

> <EXACT_MASS>
530.194067936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.44690254753678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
5.611793066666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.76901582663086

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926592897141402

> <JCHEM_PKA_STRONGEST_BASIC>
-4.486177471679889

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
147.3244

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041124
     RDKit          3D
Artonin Q
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.9167   -0.8757   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -1.3724   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.6026   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -0.8462   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -1.8073   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.3927   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.3290   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -3.5573   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.8404   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.7386   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -4.0878   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -2.3134   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -0.9399   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.0330   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.4141   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.8402    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    2.7774    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    3.4871    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    3.1416    3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.4864   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.3627   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.0635   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    0.8629   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.4934   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    1.7107   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.1775   -2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    1.6092   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572    2.0252   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    1.0804    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    0.9950    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    2.7375   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.3190   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    3.0425   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -0.5820    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.4082    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -1.0225   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -1.2210    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -2.8397    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -3.2442   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.0125   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333   -1.3238   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -2.8338    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -3.4367   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345   -2.3149   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -2.8593   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.8586   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    2.0145   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    1.5427   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    1.3543    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    2.8996    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    4.4519    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    3.7260    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    3.8892    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    3.5502    3.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    2.2395    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    2.4334   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0672   -0.0174    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6149    1.4059    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    1.6279    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    3.7566   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.6219    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -1.3108   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875    0.0511   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -1.5706   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067   -0.4342    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.9992    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -2.1514    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -3.5979    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -4.3164   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  2  0
 24  4  1  0
 22  6  2  0
 32 23  1  0
 20  9  1  0
 39 12  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
 11 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 26 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  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       2.943   8.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.545   8.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.641  -0.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.832  -2.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.569   3.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.227   5.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.448   3.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.752   6.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.620   5.261   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.238   1.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.369   2.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.569  -0.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.419   3.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.413   7.808   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.171  -1.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.767   1.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.958   3.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.039   0.039   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.563   0.626   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.889   3.985   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.246   2.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.165   1.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.378   1.542   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.635   0.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.033   0.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.429   3.301   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.827   2.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.225   2.128   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.255   2.422   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.031   3.887   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.721   2.295   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.136   5.328   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.974  -0.748   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.372  -1.334   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.132   1.156   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.624   1.048   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.913   3.814   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.356   3.172   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.561   4.345   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7   37                                                            
CONECT    8    9   14                                                       
CONECT    9    8   17                                                       
CONECT   10   11   16                                                       
CONECT   11   10   30                                                       
CONECT   12   18   19                                                       
CONECT   13   20   31                                                       
CONECT   14    1    2    8                                                  
CONECT   15    3    4   18                                                  
CONECT   16   10   24   26                                                  
CONECT   17    9   26   27                                                  
CONECT   18   12   15   23                                                  
CONECT   19   12   25   28                                                  
CONECT   20   13   21   32                                                  
CONECT   21   20   23   28                                                  
CONECT   22   24   25   27                                                  
CONECT   23   18   21   31                                                  
CONECT   24   16   22   33                                                  
CONECT   25   19   22   34                                                  
CONECT   26   16   17   39                                                  
CONECT   27   17   22   38                                                  
CONECT   28   19   21   38                                                  
CONECT   29   31   35   37                                                  
CONECT   30    5    6   11   39                                             
CONECT   31   13   23   29   36                                             
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   29                                                            
CONECT   36   31                                                            
CONECT   37    7   29                                                       
CONECT   38   27   28                                                       
CONECT   39   26   30                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0041124
HETATM    1  C1  UNL     1      -5.917  -0.876  -2.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.005  -1.372  -1.422  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.401  -2.603  -0.632  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.682  -0.846  -1.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.658  -1.807  -1.106  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.370  -1.393  -0.889  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.339  -2.329  -0.753  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.609  -3.557  -0.831  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.922  -1.840  -0.538  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.987  -2.739  -0.397  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.656  -4.088  -0.489  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.274  -2.313  -0.181  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.519  -0.940  -0.101  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.486  -0.033  -0.237  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.811   1.414  -0.140  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.079   1.840   1.237  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.348   2.777   1.811  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.216   3.487   1.172  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.699   3.142   3.221  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.196  -0.486  -0.454  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.212   0.363  -0.586  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.033  -0.064  -0.797  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.051   0.863  -0.932  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.392   0.493  -1.157  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.239   1.711  -1.234  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.445   2.178  -2.516  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.506   1.609  -0.486  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.557   2.025  -1.034  1.00  0.00           O  
HETATM   29  O6  UNL     1      -5.607   1.080   0.789  1.00  0.00           O  
HETATM   30  C24 UNL     1      -6.843   0.995   1.486  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.377   2.737  -0.460  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.002   2.319  -0.870  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.042   3.043  -1.103  1.00  0.00           O  
HETATM   34  O8  UNL     1       4.829  -0.582   0.117  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.931  -1.408   0.269  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.996  -1.022  -0.753  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.536  -1.221   1.678  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.606  -2.840   0.175  1.00  0.00           C  
HETATM   39  C31 UNL     1       4.375  -3.244  -0.033  1.00  0.00           C  
HETATM   40  H1  UNL     1      -5.811  -0.013  -2.823  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.933  -1.324  -2.272  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.645  -2.834   0.139  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.639  -3.437  -1.295  1.00  0.00           H  
HETATM   44  H5  UNL     1      -6.335  -2.315  -0.102  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.881  -2.859  -1.172  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.271  -4.859  -0.415  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.079   2.014  -0.696  1.00  0.00           H  
HETATM   48  H9  UNL     1       3.781   1.543  -0.709  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.898   1.354   1.754  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.277   2.900   1.295  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.074   4.452   1.722  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.374   3.726   0.106  1.00  0.00           H  
HETATM   53  H14 UNL     1       3.497   3.889   3.189  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.790   3.550   3.699  1.00  0.00           H  
HETATM   55  H16 UNL     1       3.022   2.239   3.797  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.412   2.433  -2.640  1.00  0.00           H  
HETATM   57  H18 UNL     1      -7.067  -0.017   1.820  1.00  0.00           H  
HETATM   58  H19 UNL     1      -7.615   1.406   0.810  1.00  0.00           H  
HETATM   59  H20 UNL     1      -6.703   1.628   2.408  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.559   3.757  -0.763  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.535   2.622   0.618  1.00  0.00           H  
HETATM   62  H23 UNL     1       8.004  -1.311  -0.389  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.987   0.051  -0.982  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.828  -1.571  -1.697  1.00  0.00           H  
HETATM   65  H26 UNL     1       7.307  -0.434   1.625  1.00  0.00           H  
HETATM   66  H27 UNL     1       5.710  -0.999   2.374  1.00  0.00           H  
HETATM   67  H28 UNL     1       7.026  -2.151   2.023  1.00  0.00           H  
HETATM   68  H29 UNL     1       6.414  -3.598   0.281  1.00  0.00           H  
HETATM   69  H30 UNL     1       4.191  -4.316  -0.095  1.00  0.00           H  
CONECT    1    2    2   40   41
CONECT    2    3    4
CONECT    3   42   43   44
CONECT    4    5    5   24
CONECT    5    6   45
CONECT    6    7   22   22
CONECT    7    8    8    9
CONECT    9   10   10   20
CONECT   10   11   12
CONECT   11   46
CONECT   12   13   13   39
CONECT   13   14   34
CONECT   14   15   20   20
CONECT   15   16   47   48
CONECT   16   17   17   49
CONECT   17   18   19
CONECT   18   50   51   52
CONECT   19   53   54   55
CONECT   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   32
CONECT   24   25
CONECT   25   26   27   31
CONECT   26   56
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   57   58   59
CONECT   31   32   60   61
CONECT   32   33   33
CONECT   34   35
CONECT   35   36   37   38
CONECT   36   62   63   64
CONECT   37   65   66   67
CONECT   38   39   39   68
CONECT   39   69
END

HMDB0041124
     RDKit          3D
Artonin Q
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.9167   -0.8757   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -1.3724   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.6026   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -0.8462   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -1.8073   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.3927   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.3290   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -3.5573   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.8404   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.7386   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -4.0878   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -2.3134   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -0.9399   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.0330   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.4141   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.8402    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    2.7774    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    3.4871    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    3.1416    3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.4864   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.3627   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.0635   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    0.8629   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.4934   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    1.7107   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.1775   -2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    1.6092   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572    2.0252   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    1.0804    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    0.9950    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    2.7375   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.3190   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    3.0425   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -0.5820    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.4082    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -1.0225   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -1.2210    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -2.8397    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -3.2442   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.0125   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333   -1.3238   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -2.8338    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -3.4367   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345   -2.3149   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -2.8593   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.8586   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    2.0145   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    1.5427   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    1.3543    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    2.8996    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    4.4519    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    3.7260    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    3.8892    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    3.5502    3.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    2.2395    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    2.4334   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0672   -0.0174    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6149    1.4059    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    1.6279    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    3.7566   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.6219    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -1.3108   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875    0.0511   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -1.5706   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067   -0.4342    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.9992    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -2.1514    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -3.5979    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -4.3164   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  2  0
 24  4  1  0
 22  6  2  0
 32 23  1  0
 20  9  1  0
 39 12  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
 11 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 26 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₀O₈

Average Molecular Weight

530.5651

Monoisotopic Molecular Weight

530.194067936

IUPAC Name

methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate

Traditional Name

CAS Registry Number

161017-00-1

SMILES

COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C

InChI Identifier

InChI=1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3

InChI Key

RYPVESRWZADKJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

4-prenylated xanthones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041124)

Cellular substructure

Membrane (HMDB: HMDB0041124)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041124)

Source

Exogenous

Food

Food (HMDB: HMDB0041124)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041124)

Not Available

Nutrient (HMDB: HMDB0041124)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	57 - 59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	3.99	ALOGPS
logP	5.61	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.32 m³·mol⁻¹	ChemAxon
Polarizability	57.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.874	31661259
DarkChem	[M-H]-	219.216	31661259
DeepCCS	[M+H]+	228.33	30932474
DeepCCS	[M-H]-	225.987	30932474
DeepCCS	[M-2H]-	259.227	30932474
DeepCCS	[M+Na]+	234.243	30932474
AllCCS	[M+H]+	224.1	32859911
AllCCS	[M+H-H2O]+	222.3	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.3	32859911
AllCCS	[M-H]-	229.0	32859911
AllCCS	[M+Na-2H]-	230.1	32859911
AllCCS	[M+HCOO]-	231.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin Q	COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C	5157.7	Standard polar	33892256
Artonin Q	COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C	3755.9	Standard non polar	33892256
Artonin Q	COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C	4050.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin Q,1TMS,isomer #1	C=C(C)C1=CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C1C(O[Si](C)(C)C)(C(=O)OC)CC2=O	3876.7	Semi standard non polar	33892256
Artonin Q,1TMS,isomer #2	C=C(C)C1=CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C1C(O)(C(=O)OC)CC2=O	3868.6	Semi standard non polar	33892256
Artonin Q,2TMS,isomer #1	C=C(C)C1=CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)C2=C1C(O[Si](C)(C)C)(C(=O)OC)CC2=O	3830.3	Semi standard non polar	33892256
Artonin Q,1TBDMS,isomer #1	C=C(C)C1=CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C2=C1C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)CC2=O	4098.7	Semi standard non polar	33892256
Artonin Q,1TBDMS,isomer #2	C=C(C)C1=CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C1C(O)(C(=O)OC)CC2=O	4087.0	Semi standard non polar	33892256
Artonin Q,2TBDMS,isomer #1	C=C(C)C1=CC2=C(OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C2=C1C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)CC2=O	4254.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0000910000-0877e80e92859e8f4444	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (2 TMS) - 70eV, Positive	splash10-0bt9-1000109000-706625b6a65ff7fa5df0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin Q GC-MS ("Artonin Q,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 Q 10V, Positive-QTOF	splash10-001i-2000790000-e0578fbd8cde92e22bed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 20V, Positive-QTOF	splash10-0cki-4001920000-3d3da64c90d22a220c5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 40V, Positive-QTOF	splash10-066r-6001900000-b1fc72443bc40b355155	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 10V, Negative-QTOF	splash10-004i-0000390000-0e8c9b6e68db26b7fa3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 20V, Negative-QTOF	splash10-01t9-1001980000-a3acffa4cd6f2b3a0a84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 40V, Negative-QTOF	splash10-0k9i-0114900000-fd1c9ca5d1e0fe08abc9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 10V, Negative-QTOF	splash10-0002-0000920000-d4c7805266250c03c614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 20V, Negative-QTOF	splash10-0002-0000930000-26725b6d34188a721fd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 40V, Negative-QTOF	splash10-004i-1000970000-9b7709d574688ceba046	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 10V, Positive-QTOF	splash10-001i-0000390000-e25d1223b12f5c7e3dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 20V, Positive-QTOF	splash10-00or-0000910000-d9eb174a1b7bd6f58235	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin Q 40V, Positive-QTOF	splash10-01u9-1001910000-5da9d312c29b8d4cff2c	2021-09-23	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

FDB021006

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753034

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Artonin Q (HMDB0041124)

MOL for HMDB0041124 (Artonin Q)

3D MOL for HMDB0041124 (Artonin Q)

3D SDF for HMDB0041124 (Artonin Q)

3D-SDF for HMDB0041124 (Artonin Q)

PDB for HMDB0041124 (Artonin Q)

3D PDB for HMDB0041124 (Artonin Q)

SMILES for HMDB0041124 (Artonin Q)

INCHI for HMDB0041124 (Artonin Q)

Structure for HMDB0041124 (Artonin Q)

3D Structure for HMDB0041124 (Artonin Q)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra