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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:47:45 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036633

Secondary Accession Numbers

HMDB36633

Metabolite Identification

Common Name

Sinensetin

Description

Sinensetin 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, sinensetin is considered to be a flavonoid. Sinensetin is a bitter tasting compound. Sinensetin is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Sinensetin has also been detected, but not quantified in, several different foods, such as citrus, grapefruits (Citrus X paradisi), mandarin orange (clementine, tangerine), and rosemaries (Rosmarinus officinalis). This could make sinensetin a potential biomarker for the consumption of these foods. Sinensetin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Sinensetin.

Structure

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


  Mrv0541 05061309152D          

 27 29  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0036633
     RDKit          3D
Sinensetin
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.9726    1.7566   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719    0.5298   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.3783   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.3888   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.1763   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.0850    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.2704    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.5014    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.6585    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -2.7575    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.5702    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.6782    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.9284    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -2.7884   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.4195    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    0.3107    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -0.0123   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.6304    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    2.7568   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    4.0107   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.7337   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.6311    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    0.7101    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.0808    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.8811    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -1.9552    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -3.2117    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    1.5282   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    2.2917    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.3414   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    2.3803   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    1.9691   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.3858    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -2.5402   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -3.8589    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -2.6754   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026   -0.9590   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.0853   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0306    0.8557   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    4.2285    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    4.0100   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    4.8303   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    2.6510   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -2.0768    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -3.9858    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -3.0780    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -3.4946   -0.1042 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061309152D          

 27 29  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036633

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

> <INCHI_KEY>
LKMNXYDUQXAUCZ-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.958046318752324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1790287703333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.277344377109781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199966154848695

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.28719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinensetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036633
     RDKit          3D
Sinensetin
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.9726    1.7566   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719    0.5298   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.3783   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.3888   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.1763   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.0850    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.2704    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.5014    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.6585    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -2.7575    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.5702    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.6782    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.9284    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -2.7884   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.4195    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    0.3107    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -0.0123   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.6304    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    2.7568   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    4.0107   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.7337   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.6311    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    0.7101    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.0808    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.8811    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -1.9552    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -3.2117    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    1.5282   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    2.2917    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.3414   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    2.3803   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    1.9691   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.3858    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -2.5402   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -3.8589    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -2.6754   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026   -0.9590   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.0853   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0306    0.8557   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    4.2285    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    4.0100   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    4.8303   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    2.6510   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -2.0768    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -3.9858    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -3.0780    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -3.4946   -0.1042 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   11   15                                                       
CONECT    9   12   14                                                       
CONECT   10   16   17                                                       
CONECT   11    6    8   14                                                  
CONECT   12    9   18   21                                                  
CONECT   13    7   15   22                                                  
CONECT   14    9   11   27                                                  
CONECT   15    8   13   23                                                  
CONECT   16   10   18   27                                                  
CONECT   17   10   19   24                                                  
CONECT   18   12   16   20                                                  
CONECT   19   17   20   25                                                  
CONECT   20   18   19   26                                                  
CONECT   21   12                                                            
CONECT   22    1   13                                                       
CONECT   23    2   15                                                       
CONECT   24    3   17                                                       
CONECT   25    4   19                                                       
CONECT   26    5   20                                                       
CONECT   27   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0036633
HETATM    1  C1  UNL     1       6.973   1.757  -0.568  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.372   0.530  -0.252  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.011   0.378  -0.135  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.098   1.389  -0.310  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.746   1.176  -0.179  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.236  -0.085   0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.801  -0.270   0.269  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.278  -1.501   0.582  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.109  -1.658   0.702  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.622  -2.757   0.984  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.930  -0.570   0.503  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.315  -0.678   0.612  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.827  -1.928   0.928  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.139  -2.788  -0.165  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.127   0.420   0.410  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.506   0.311   0.519  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.351  -0.012  -0.569  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.545   1.630   0.099  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.363   2.757  -0.109  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.793   4.011  -0.430  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.178   1.734  -0.008  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.338   0.631   0.193  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.054   0.710   0.097  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.158  -1.081   0.311  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.530  -0.881   0.182  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.379  -1.955   0.375  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.836  -3.212   0.695  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.959   1.528  -1.031  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.167   2.292   0.385  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.389   2.341  -1.290  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.476   2.380  -0.559  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.029   1.969  -0.317  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.871  -2.386   0.748  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.551  -2.540  -1.058  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.979  -3.859   0.093  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.213  -2.675  -0.418  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.903  -0.959  -0.413  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.716  -0.085  -1.472  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.031   0.856  -0.706  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.893   4.228   0.196  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.444   4.010  -1.496  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.505   4.830  -0.222  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.680   2.651  -0.248  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.825  -2.077   0.558  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.617  -3.986   0.848  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.234  -3.078   1.630  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.124  -3.495  -0.104  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   24   25   25   44
CONECT   25   26
CONECT   26   27
CONECT   27   45   46   47
END

HMDB0036633
     RDKit          3D
Sinensetin
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.9726    1.7566   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719    0.5298   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.3783   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.3888   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.1763   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.0850    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.2704    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.5014    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.6585    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -2.7575    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.5702    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.6782    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.9284    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -2.7884   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.4195    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    0.3107    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -0.0123   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.6304    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    2.7568   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    4.0107   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.7337   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.6311    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    0.7101    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.0808    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.8811    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -1.9552    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -3.2117    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    1.5282   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    2.2917    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.3414   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    2.3803   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    1.9691   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.3858    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -2.5402   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -3.8589    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -2.6754   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026   -0.9590   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.0853   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0306    0.8557   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    4.2285    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    4.0100   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    4.8303   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    2.6510   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -2.0768    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -3.9858    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -3.0780    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -3.4946   -0.1042 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6,7,3',4'-Pentamethoxyflavone	ChEBI
Pedalitin permethyl ether	ChEBI
3',4',5,6,7-Pentamethoxyflavone	MeSH
2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one	HMDB
2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one	HMDB

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

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

Traditional Name

sinensetin

CAS Registry Number

2306-27-6

SMILES

COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pentamethoxyflavone (CHEBI:9159 )
flavones (C10186 )
Flavones and Flavonols (C10186 )
Flavones and Flavonols (LMPK12111250 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036633)
Cell membrane (HMDB: HMDB0036633)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036633)

Source

Exogenous

Exogenous (HMDB: HMDB0036633)

Food

Food (HMDB: HMDB0036633)

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Endogenous

Plant

Plant (HMDB: HMDB0036633)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036633)

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0036633)

Pesticide (HMDB: HMDB0036633)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 °C	Not Available
Boiling Point	547.00 to 548.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	24.04 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.634 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	186.413	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001483

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0085 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.28	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.29 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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]+	190.601	31661259
DarkChem	[M-H]-	191.781	31661259
DeepCCS	[M+H]+	183.326	30932474
DeepCCS	[M-H]-	180.968	30932474
DeepCCS	[M-2H]-	215.04	30932474
DeepCCS	[M+Na]+	190.268	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.99 minutes	32390414
Predicted by Siyang on May 30, 2022	13.815 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2457.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	154.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	506.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	602.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	173.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1171.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.7 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	1503.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	309.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	458.4 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	19.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinensetin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1	4719.4	Standard polar	33892256
Sinensetin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1	3263.8	Standard non polar	33892256
Sinensetin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1	3355.2	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 - Sinensetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0329000000-4a86676038deb509621e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinensetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinensetin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinensetin Linear Ion Trap , negative-QTOF	splash10-08i0-0149000000-bb6b23311e4ce206caa4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinensetin Linear Ion Trap , positive-QTOF	splash10-0btc-0009000000-b1b4ebfd1015e7c3e832	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinensetin Linear Ion Trap , positive-QTOF	splash10-0btc-0009000000-4613a2f05d4ac45d4d0a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 10V, Positive-QTOF	splash10-00di-0009000000-92007689580e0fd2a93a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 20V, Positive-QTOF	splash10-00di-0009000000-983639cfb968be7ff9e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 40V, Positive-QTOF	splash10-03du-1489000000-8f1702061faef57a0629	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 10V, Negative-QTOF	splash10-00di-0009000000-0155e9190c7fbbd16deb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 20V, Negative-QTOF	splash10-00di-0009000000-07fcbf4b8a2cdf978764	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 40V, Negative-QTOF	splash10-056r-0292000000-9d41a9720482d2978a6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 10V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 20V, Positive-QTOF	splash10-00di-0009000000-005119c3fd0ac1eff959	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 40V, Positive-QTOF	splash10-06ur-0109000000-7d76eea4f22c84fab2de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 10V, Negative-QTOF	splash10-00di-0009000000-cef598d38b8dbae9b661	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinensetin 20V, Negative-QTOF	splash10-05i0-0009000000-f174bc75cf6bee81dbda	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sinensetin

METLIN ID

Not Available

PubChem Compound

145659

PDB ID

Not Available

ChEBI ID

9159

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1637341

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 Sinensetin (HMDB0036633)

MOL for HMDB0036633 (Sinensetin)

3D MOL for HMDB0036633 (Sinensetin)

3D SDF for HMDB0036633 (Sinensetin)

3D-SDF for HMDB0036633 (Sinensetin)

PDB for HMDB0036633 (Sinensetin)

3D PDB for HMDB0036633 (Sinensetin)

SMILES for HMDB0036633 (Sinensetin)

INCHI for HMDB0036633 (Sinensetin)

Structure for HMDB0036633 (Sinensetin)

3D Structure for HMDB0036633 (Sinensetin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra