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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:32 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034582

Secondary Accession Numbers

HMDB34582

Metabolite Identification

Common Name

Shoyuflavone A

Description

Shoyuflavone A belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Shoyuflavone A has been detected, but not quantified in, herbs and spices. This could make shoyuflavone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Shoyuflavone A.

Structure

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


  Mrv0541 05061307552D          

 28 30  0  0  0  0            999 V2000
   -3.5724    2.8875    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
   -4.2868    2.4750    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
M  END

HMDB0034582
     RDKit          3D
Shoyuflavone A
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.0560    2.5553    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6107   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.8429   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.2989   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209    0.2020    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.8554    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.6671   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.4914   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.3220   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.1373   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -0.1202   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.0657   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.2165   -1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.0844    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.2752    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    1.2734   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    1.4832   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.6997    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    0.9023    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.3001    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4710    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0873    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.2615    1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.2834    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.4674    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -2.1044   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -2.8849   -1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988   -2.4075    0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    2.7159   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.2020   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -0.2167    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.8467    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.3305   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.0030   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    1.8752   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    2.2677   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8259    0.3726    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -0.9201    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.2570    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.0699    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.5944    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674   -2.8443    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 25  8  1  0
 24 11  1  0
 21 15  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 28 42  1  0
M  END


  Mrv0541 05061307552D          

 28 30  0  0  0  0            999 V2000
   -3.5724    2.8875    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
   -4.2868    2.4750    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034582

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O9/c20-10-3-1-9(2-4-10)13-8-27-14-7-11(5-6-12(14)15(13)21)28-17(19(25)26)16(22)18(23)24/h1-8,16-17,20,22H,(H,23,24)(H,25,26)

> <INCHI_KEY>
BZUOOSAINABLAK-UHFFFAOYSA-N

> <FORMULA>
C19H14O9

> <MOLECULAR_WEIGHT>
386.3091

> <EXACT_MASS>
386.063782046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5763903524784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.5661089473333336

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.170367444560013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7399611889379445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.342899093131671

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
92.13639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034582
     RDKit          3D
Shoyuflavone A
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.0560    2.5553    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6107   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.8429   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.2989   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209    0.2020    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.8554    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.6671   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.4914   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.3220   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.1373   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -0.1202   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.0657   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.2165   -1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.0844    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.2752    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    1.2734   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    1.4832   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.6997    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    0.9023    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.3001    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4710    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0873    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.2615    1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.2834    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.4674    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -2.1044   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -2.8849   -1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988   -2.4075    0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    2.7159   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.2020   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -0.2167    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.8467    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.3305   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.0030   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    1.8752   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    2.2677   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8259    0.3726    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -0.9201    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.2570    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.0699    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.5944    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674   -2.8443    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 25  8  1  0
 24 11  1  0
 21 15  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 28 42  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      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   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   7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   11   14                                                       
CONECT    8   13   27                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   20                                                  
CONECT   11    5    7   28                                                  
CONECT   12    6   14   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14    7   12   27                                                  
CONECT   15   12   13   21                                                  
CONECT   16   17   18   22                                                  
CONECT   17   16   19   28                                                  
CONECT   18   16   23   24                                                  
CONECT   19   17   25   26                                                  
CONECT   20   10                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27    8   14                                                       
CONECT   28   11   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0034582
HETATM    1  O1  UNL     1      -5.056   2.555   0.726  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.755   1.611  -0.071  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.750   1.843  -0.974  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.436   0.299  -0.058  1.00  0.00           C  
HETATM    5  O3  UNL     1      -6.421   0.202   0.896  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.439  -0.855   0.035  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.493  -0.667  -0.961  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.140  -0.491  -0.830  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.413  -0.322  -2.009  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.048  -0.137  -1.996  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.615  -0.120  -0.786  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.993   0.066  -0.766  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.628   0.216  -1.842  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.665   0.084   0.439  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.109   0.275   0.525  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.705   1.273  -0.243  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.084   1.483  -0.185  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.868   0.700   0.636  1.00  0.00           C  
HETATM   19  O6  UNL     1       8.241   0.902   0.700  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.297  -0.300   1.410  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.931  -0.471   1.320  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.904  -0.087   1.576  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.597  -0.262   1.523  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.068  -0.283   0.386  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.441  -0.467   0.348  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.220  -2.104  -0.138  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.021  -2.885  -1.094  1.00  0.00           O  
HETATM   28  O9  UNL     1      -6.199  -2.408   0.794  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.622   2.716  -1.489  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.944   0.202  -1.061  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.252  -0.217   0.575  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.939  -0.847   1.022  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.903  -0.330  -2.972  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.535  -0.003  -2.916  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.069   1.875  -0.879  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.557   2.268  -0.787  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.826   0.373   0.036  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.927  -0.920   2.062  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.486  -1.257   1.929  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.451  -0.070   2.521  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.963  -0.594   1.281  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.967  -2.844   1.665  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    6   30
CONECT    5   31
CONECT    6    7   26   32
CONECT    7    8
CONECT    8    9    9   25
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   24
CONECT   12   13   13   14
CONECT   14   15   22   22
CONECT   15   16   16   21
CONECT   16   17   35
CONECT   17   18   18   36
CONECT   18   19   20
CONECT   19   37
CONECT   20   21   21   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   24
CONECT   24   25   25
CONECT   25   41
CONECT   26   27   27   28
CONECT   28   42
END

HMDB0034582
     RDKit          3D
Shoyuflavone A
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.0560    2.5553    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6107   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.8429   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.2989   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209    0.2020    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.8554    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.6671   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.4914   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.3220   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.1373   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -0.1202   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.0657   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.2165   -1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.0844    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.2752    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    1.2734   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    1.4832   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.6997    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    0.9023    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.3001    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4710    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0873    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.2615    1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.2834    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.4674    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -2.1044   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -2.8849   -1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988   -2.4075    0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    2.7159   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.2020   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -0.2167    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.8467    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.3305   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.0030   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    1.8752   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    2.2677   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8259    0.3726    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -0.9201    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.2570    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.0699    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.5944    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674   -2.8443    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 25  8  1  0
 24 11  1  0
 21 15  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 28 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioate	HMDB
Shoyuflavone-a	HMDB
Shoyuflavone a	MeSH

Chemical Formula

C₁₉H₁₄O₉

Average Molecular Weight

386.3091

Monoisotopic Molecular Weight

386.063782046

IUPAC Name

2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid

Traditional Name

2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}butanedioic acid

CAS Registry Number

190712-87-9

SMILES

OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H14O9/c20-10-3-1-9(2-4-10)13-8-27-14-7-11(5-6-12(14)15(13)21)28-17(19(25)26)16(22)18(23)24/h1-8,16-17,20,22H,(H,23,24)(H,25,26)

InChI Key

BZUOOSAINABLAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Phenoxyacetate
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Sugar acid
Beta-hydroxy acid
Pyran
Monosaccharide
Alpha-hydroxy acid
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034582)
Cytoplasm (HMDB: HMDB0034582)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034582)

Source

Exogenous

Food

Food (HMDB: HMDB0034582)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034582)

Not Available

Nutrient (HMDB: HMDB0034582)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 - 218 °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	0.17 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.57	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.14 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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]+	190.817	31661259
DarkChem	[M-H]-	185.123	31661259
DeepCCS	[M+H]+	184.639	30932474
DeepCCS	[M-H]-	182.281	30932474
DeepCCS	[M-2H]-	215.727	30932474
DeepCCS	[M+Na]+	190.955	30932474
AllCCS	[M+H]+	186.9	32859911
AllCCS	[M+H-H2O]+	184.1	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Shoyuflavone A	OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O	4941.6	Standard polar	33892256
Shoyuflavone A	OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O	3169.4	Standard non polar	33892256
Shoyuflavone A	OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O	3771.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Shoyuflavone A,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O	3698.3	Semi standard non polar	33892256
Shoyuflavone A,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC(C(=O)O)C(O)C(=O)O)=CC=C3C2=O)C=C1	3637.9	Semi standard non polar	33892256
Shoyuflavone A,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(O)C(=O)O	3721.9	Semi standard non polar	33892256
Shoyuflavone A,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O	3693.6	Semi standard non polar	33892256
Shoyuflavone A,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O	3585.0	Semi standard non polar	33892256
Shoyuflavone A,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C3C2=O)C=C1	3562.4	Semi standard non polar	33892256
Shoyuflavone A,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(O[Si](C)(C)C)C(=O)O	3602.3	Semi standard non polar	33892256
Shoyuflavone A,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1)C(O)C(=O)O	3602.2	Semi standard non polar	33892256
Shoyuflavone A,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1)C(=O)O	3565.5	Semi standard non polar	33892256
Shoyuflavone A,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O[Si](C)(C)C	3587.5	Semi standard non polar	33892256
Shoyuflavone A,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1)C(=O)O	3493.9	Semi standard non polar	33892256
Shoyuflavone A,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3509.1	Semi standard non polar	33892256
Shoyuflavone A,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1)C(O[Si](C)(C)C)C(=O)O	3498.8	Semi standard non polar	33892256
Shoyuflavone A,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1)C(=O)O[Si](C)(C)C	3551.4	Semi standard non polar	33892256
Shoyuflavone A,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3488.7	Semi standard non polar	33892256
Shoyuflavone A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O	3959.1	Semi standard non polar	33892256
Shoyuflavone A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC(C(=O)O)C(O)C(=O)O)=CC=C3C2=O)C=C1	3915.7	Semi standard non polar	33892256
Shoyuflavone A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(O)C(=O)O	3996.3	Semi standard non polar	33892256
Shoyuflavone A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O	3969.6	Semi standard non polar	33892256
Shoyuflavone A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O	4112.3	Semi standard non polar	33892256
Shoyuflavone A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C3C2=O)C=C1	4083.4	Semi standard non polar	33892256
Shoyuflavone A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O	4117.3	Semi standard non polar	33892256
Shoyuflavone A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1)C(O)C(=O)O	4180.1	Semi standard non polar	33892256
Shoyuflavone A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1)C(=O)O	4155.4	Semi standard non polar	33892256
Shoyuflavone A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(=O)O[Si](C)(C)C(C)(C)C	4154.9	Semi standard non polar	33892256
Shoyuflavone A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1)C(=O)O	4275.8	Semi standard non polar	33892256
Shoyuflavone A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4250.1	Semi standard non polar	33892256
Shoyuflavone A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O	4281.0	Semi standard non polar	33892256
Shoyuflavone A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1)C(=O)O[Si](C)(C)C(C)(C)C	4337.5	Semi standard non polar	33892256
Shoyuflavone A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4408.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Shoyuflavone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-7189000000-6b4c53fae091c815d418	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Shoyuflavone A GC-MS (4 TMS) - 70eV, Positive	splash10-0bt9-4024029000-41937a09a88f30143a53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Shoyuflavone A 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 - Shoyuflavone A 10V, Positive-QTOF	splash10-014r-0019000000-2417ee8f47c7c0c36ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 20V, Positive-QTOF	splash10-0aor-1049000000-76637794c8babccad4e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 40V, Positive-QTOF	splash10-0ar9-3391000000-722f3289b54ecdf835a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 10V, Negative-QTOF	splash10-000l-0019000000-16c6e022e339e2cc9684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 20V, Negative-QTOF	splash10-0udi-1098000000-d333209c47fd32d851d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 40V, Negative-QTOF	splash10-0udi-1390000000-f31e8f7c9f4950bcf251	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 10V, Positive-QTOF	splash10-0aor-0089000000-4f85813b65947a20dfc7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 20V, Positive-QTOF	splash10-0a4i-0090000000-6b8ab70de2220d4685ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 40V, Positive-QTOF	splash10-0a6r-0090000000-10a5d42fed3646a96899	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 10V, Negative-QTOF	splash10-00dr-7059000000-d243225a10430e9c1bb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 20V, Negative-QTOF	splash10-0udi-0091000000-809803723b02245d0226	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shoyuflavone A 40V, Negative-QTOF	splash10-004i-0190000000-49e057df7243f3ccc5a1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013096

KNApSAcK ID

C00057198

Chemspider ID

8198590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10023017

PDB ID

Not Available

ChEBI ID

172620

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 Shoyuflavone A (HMDB0034582)

MOL for HMDB0034582 (Shoyuflavone A)

3D MOL for HMDB0034582 (Shoyuflavone A)

3D SDF for HMDB0034582 (Shoyuflavone A)

3D-SDF for HMDB0034582 (Shoyuflavone A)

PDB for HMDB0034582 (Shoyuflavone A)

3D PDB for HMDB0034582 (Shoyuflavone A)

SMILES for HMDB0034582 (Shoyuflavone A)

INCHI for HMDB0034582 (Shoyuflavone A)

Structure for HMDB0034582 (Shoyuflavone A)

3D Structure for HMDB0034582 (Shoyuflavone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra