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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:44 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030095

Secondary Accession Numbers

HMDB30095

Metabolite Identification

Common Name

Artemetin

Description

Artemetin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, artemetin is considered to be a flavonoid. Artemetin has been detected, but not quantified in, common verbenas (Verbena officinalis). This could make artemetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Artemetin.

Structure

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


  Mrv0541 02241212592D          

 28 30  0  0  0  0            999 V2000
   -1.6150   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -3.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0030095
     RDKit          3D
Artemetin
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.2606   -0.3570    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    0.1956    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.0297    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.7232    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.8526    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.2683    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.3528    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.0109   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.0179   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    0.3691   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.3417   -2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.7311   -3.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.1511   -4.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.0811   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -0.1257   -2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -1.2678   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.4630   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -0.8938    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.4387    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.8261    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.2116    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.7684    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.1426    3.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.1582    4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.5026    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.6339    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.3870   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.0372   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -0.0625    4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -1.4753    3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    0.0227    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.2111    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.4947    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.6926   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.3019   -5.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.9218   -4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.6840   -5.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -2.0942   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.9652   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.5937   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.9177    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.2670    4.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.8544    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.3582    4.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.9597   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    2.9149   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    2.3298   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.3167   -1.8227 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 02241212592D          

 28 30  0  0  0  0            999 V2000
   -1.6150   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -3.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030095

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3

> <INCHI_KEY>
RIGYMJVFEJNCKD-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72772163210635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.549137755666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.934576198268655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212255714352706

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artemetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030095
     RDKit          3D
Artemetin
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.2606   -0.3570    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    0.1956    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.0297    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.7232    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.8526    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.2683    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.3528    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.0109   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.0179   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    0.3691   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.3417   -2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.7311   -3.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.1511   -4.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.0811   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -0.1257   -2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -1.2678   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.4630   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -0.8938    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.4387    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.8261    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.2116    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.7684    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.1426    3.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.1582    4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.5026    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.6339    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.3870   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.0372   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -0.0625    4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -1.4753    3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    0.0227    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.2111    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.4947    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.6926   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.3019   -5.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.9218   -4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.6840   -5.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -2.0942   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.9652   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.5937   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.9177    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.2670    4.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.8544    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.3582    4.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.9597   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    2.9149   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    2.3298   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.3167   -1.8227 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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      -3.015  -2.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.348  -3.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.348  -4.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.015  -5.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.681  -4.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.681  -3.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.347  -2.536   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.347  -5.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.986  -4.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.986  -3.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.320  -2.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.654  -0.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.320  -0.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.654  -3.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.987  -2.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.987  -0.996   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.682  -2.536   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.016  -3.306   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.682  -5.616   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.682  -7.156   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.015  -7.156   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.347  -7.156   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.320  -5.616   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.654  -4.846   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.654   1.314   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.987   2.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.321  -0.226   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.321   1.314   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   22                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   25                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   27                                                  
CONECT   17    2   18                                                       
CONECT   18   17                                                            
CONECT   19    3   20                                                       
CONECT   20   19                                                            
CONECT   21    4                                                            
CONECT   22    8                                                            
CONECT   23    9   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25                                                            
CONECT   27   16   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030095
HETATM    1  C1  UNL     1      -6.261  -0.357   3.243  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.600   0.196   2.145  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.274   0.030   1.855  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.474  -0.723   2.658  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.123  -0.853   2.302  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.575  -0.268   1.207  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.169  -0.353   0.859  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.177   0.011  -0.398  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.396  -0.018  -0.837  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.703   0.369  -2.150  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.991   0.342  -2.624  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.295   0.731  -3.942  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.217   1.151  -4.756  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.984  -0.081  -1.765  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.296  -0.126  -2.197  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.871  -1.268  -2.806  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.690  -0.463  -0.474  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.678  -0.894   0.411  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.391  -0.439   0.014  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.146  -0.826   1.305  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.011  -1.212   2.105  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.791  -0.768   1.719  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.508  -1.143   3.024  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.587  -0.158   4.085  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.415   0.503   0.391  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.721   0.634   0.724  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.583   1.387  -0.055  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.137   2.037  -1.212  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.701  -0.063   4.164  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.270  -1.475   3.226  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.296   0.023   3.318  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.870  -1.211   3.550  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.576  -1.495   2.969  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.896   0.693  -2.786  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.625   0.302  -5.150  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.601   1.922  -4.254  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.693   1.684  -5.630  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.137  -2.094  -2.915  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.262  -0.965  -3.800  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.750  -1.594  -2.209  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.628  -0.918   0.073  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.530  -0.267   4.642  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.527   0.854   3.684  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.239  -0.358   4.776  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.987   0.960  -0.466  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.531   2.915  -0.937  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.037   2.330  -1.796  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.542   1.317  -1.823  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8   22   22
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   34
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   35   36   37
CONECT   14   15   17
CONECT   15   16
CONECT   16   38   39   40
CONECT   17   18   19   19
CONECT   18   41
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24
CONECT   24   42   43   44
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28
CONECT   28   46   47   48
END

HMDB0030095
     RDKit          3D
Artemetin
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.2606   -0.3570    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    0.1956    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.0297    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.7232    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.8526    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.2683    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.3528    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.0109   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.0179   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    0.3691   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.3417   -2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.7311   -3.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.1511   -4.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.0811   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -0.1257   -2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -1.2678   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.4630   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -0.8938    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.4387    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.8261    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.2116    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.7684    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.1426    3.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.1582    4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.5026    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.6339    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.3870   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.0372   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -0.0625    4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -1.4753    3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    0.0227    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.2111    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.4947    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.6926   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.3019   -5.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.9218   -4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.6840   -5.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -2.0942   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.9652   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.5937   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.9177    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.2670    4.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.8544    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.3582    4.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.9597   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    2.9149   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    2.3298   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.3167   -1.8227 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Artemisetin	ChEMBL, HMDB
5-Hydroxy-3,3',4',6,7-pentamethoxy-flavone	HMDB
5-Hydroxy-3,3',4',6,7-pentamethoxyflavone	HMDB
Erianthin	HMDB
Penta-O-methylquercetagetin	HMDB
Quercetagetin-3,6,7,3',4'-pentamethylether	HMDB
VX-6 CPD	MeSH, HMDB

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one

Traditional Name

artemetin

CAS Registry Number

479-90-3

SMILES

COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3

InChI Key

RIGYMJVFEJNCKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
3-methoxychromone
Chromone
Dimethoxybenzene
Benzopyran
1-benzopyran
O-dimethoxybenzene
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113017 )

Ontology

Not Available

Exogenous (HMDB: HMDB0030095)

Food

Herb and spice

Herb

Common verbena (FooDB: FOOD00196)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	588.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	54.85 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.550 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.55	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.52 m³·mol⁻¹	ChemAxon
Polarizability	39.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	190.763	31661259
DarkChem	[M-H]-	191.26	31661259
DeepCCS	[M+H]+	188.006	30932474
DeepCCS	[M-H]-	185.648	30932474
DeepCCS	[M-2H]-	219.422	30932474
DeepCCS	[M+Na]+	194.631	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.2	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.	6.89 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7663 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2820.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	302.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	160.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	627.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	761.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	149.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1327.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	554.9 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	1605.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	396.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	22.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artemetin	COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	5047.4	Standard polar	33892256
Artemetin	COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	3409.0	Standard non polar	33892256
Artemetin	COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	3351.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artemetin,1TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(OC)C=C3O2)C=C1OC	3216.9	Semi standard non polar	33892256
Artemetin,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C=C3O2)C=C1OC	3423.9	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 - Artemetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0409000000-818416c92c8bb13e0a28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artemetin GC-MS (1 TMS) - 70eV, Positive	splash10-006t-1123900000-1663d00dbb0114868e43	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artemetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artemetin 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 - Artemetin 10V, Positive-QTOF	splash10-000i-0009000000-1170e892ffb218156a7f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 20V, Positive-QTOF	splash10-000i-0009000000-633c381b42ad4a1fdb25	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 40V, Positive-QTOF	splash10-0f97-0519000000-f1cc7d64efa11051d264	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 10V, Negative-QTOF	splash10-000i-0009000000-7edd0fc889c36aa0e05f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 20V, Negative-QTOF	splash10-000i-0009000000-6d84193e82d8fa90c3d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 40V, Negative-QTOF	splash10-00kf-2698000000-3ddf30a32555d38709db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 10V, Negative-QTOF	splash10-000i-0009000000-ef21479af5b11bdd8aaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 20V, Negative-QTOF	splash10-000i-0309000000-2a90c4d049e5147b7833	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 40V, Negative-QTOF	splash10-0311-1902000000-9f85acfa9ab077b19a9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 10V, Positive-QTOF	splash10-000i-0009000000-ede85f82b500aeed4a15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 20V, Positive-QTOF	splash10-000i-0009000000-d539533e89e8a6e60b9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemetin 40V, Positive-QTOF	splash10-0002-2915000000-da43bbfdffc887751a37	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

FDB001546

KNApSAcK ID

C00004712

Chemspider ID

4478461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320351

PDB ID

Not Available

ChEBI ID

479529

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1539041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .

Showing metabocard for Artemetin (HMDB0030095)

MOL for HMDB0030095 (Artemetin)

3D MOL for HMDB0030095 (Artemetin)

3D SDF for HMDB0030095 (Artemetin)

3D-SDF for HMDB0030095 (Artemetin)

PDB for HMDB0030095 (Artemetin)

3D PDB for HMDB0030095 (Artemetin)

SMILES for HMDB0030095 (Artemetin)

INCHI for HMDB0030095 (Artemetin)

Structure for HMDB0030095 (Artemetin)

3D Structure for HMDB0030095 (Artemetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra