Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:55 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037480

Secondary Accession Numbers

HMDB37480

Metabolite Identification

Common Name

Eriodictin

Description

Eriodictin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Eriodictin has been detected, but not quantified in, several different foods, such as pepper (c. frutescens), orange bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and yellow bell peppers (Capsicum annuum). This could make eriodictin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eriodictin.

Structure

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

  Mrv0541 05061309482D          

 31 34  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    5.0013   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    4.2868    0.0000    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
    2.8579    0.8250    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
   -1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
M  END

HMDB0037480
     RDKit          3D
Eriodictin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.6320   -1.3347   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -1.1295    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.0561    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.0236    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.0242    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.1439   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.2366   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.3591   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.4462   -3.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.3841   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.2924   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.1729    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.3187    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.6348   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -0.3202   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.3471   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    0.6478   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.2847    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    0.5769    1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.3838    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.7805    3.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.6784    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.0293   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5207   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.0652   -3.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    1.3179    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    2.3791    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    1.3740    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    1.9448   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.0710    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794    0.0519    0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.8229   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5494   -1.9383   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.3511   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.0246    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.0399   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.2153   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.5232   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -0.0995    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.7366   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    0.6826   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    1.1723   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    1.0644    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -0.6046    3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.2044    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -0.2143   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.1147   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.4695    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541    2.4362   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    2.1000    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.6390   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.0576    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0872    0.3877    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 22 15  1  0
 24 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

  Mrv0541 05061309482D          

 31 34  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    5.0013   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    4.2868    0.0000    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
    2.8579    0.8250    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
   -1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037480

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3

> <INCHI_KEY>
JMVXRLMOIOTWSB-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98255471265104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.3103846019999994

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.928594538522516

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119930085722775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200358714383

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.8714

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037480
     RDKit          3D
Eriodictin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.6320   -1.3347   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -1.1295    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.0561    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.0236    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.0242    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.1439   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.2366   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.3591   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.4462   -3.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.3841   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.2924   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.1729    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.3187    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.6348   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -0.3202   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.3471   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    0.6478   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.2847    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    0.5769    1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.3838    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.7805    3.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.6784    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.0293   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5207   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.0652   -3.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    1.3179    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    2.3791    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    1.3740    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    1.9448   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.0710    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794    0.0519    0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.8229   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5494   -1.9383   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.3511   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.0246    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.0399   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.2153   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.5232   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -0.0995    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.7366   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    0.6826   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    1.1723   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    1.0644    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -0.6046    3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.2044    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -0.2143   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.1147   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.4695    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541    2.4362   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    2.1000    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.6390   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.0576    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0872    0.3877    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 22 15  1  0
 24 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    9   12                                                       
CONECT    5   10   13                                                       
CONECT    6   10   16                                                       
CONECT    7   14   15                                                       
CONECT    8    1   18   29                                                  
CONECT    9    2    4   15                                                  
CONECT   10    5    6   30                                                  
CONECT   11    3   12   22                                                  
CONECT   12    4   11   23                                                  
CONECT   13    5   17   24                                                  
CONECT   14    7   17   25                                                  
CONECT   15    7    9   31                                                  
CONECT   16    6   17   31                                                  
CONECT   17   13   14   16                                                  
CONECT   18    8   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   29   30                                                  
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    8   21                                                       
CONECT   30   10   21                                                       
CONECT   31   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0037480
HETATM    1  C1  UNL     1      -5.632  -1.335  -0.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.374  -1.130   0.832  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.025  -1.056   1.111  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.414   0.024   0.464  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.064  -0.024   0.749  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.004  -0.144  -0.118  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.182  -0.237  -1.472  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.095  -0.359  -2.356  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.330  -0.446  -3.700  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.164  -0.384  -1.822  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.409  -0.292  -0.444  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.297  -0.173   0.383  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.689  -0.319   0.069  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.778  -0.635  -0.733  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.071  -0.320  -0.072  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.058   0.347  -0.757  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.283   0.648  -0.144  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.534   0.285   1.160  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.755   0.577   1.792  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.538  -0.384   1.838  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.716  -0.781   3.148  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.334  -0.678   1.233  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.630   0.029  -2.079  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.350  -0.521  -2.656  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.270  -1.065  -3.770  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.968   1.318   1.041  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.492   2.379   0.249  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.464   1.374   1.002  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.921   1.945  -0.206  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.133   0.071   1.295  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.379   0.052   0.629  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.731  -1.823  -1.120  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.549  -1.938  -0.833  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.766  -0.351  -1.140  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.774  -2.025   1.335  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.716  -0.040  -0.585  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.188  -0.215  -1.875  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.278  -0.523  -4.462  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.425  -0.100   1.443  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.770  -1.737  -0.941  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.973   0.683  -1.780  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.069   1.172  -0.670  1.00  0.00           H  
HETATM   43  H12 UNL     1       9.495   1.064   1.313  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.571  -0.605   3.669  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.541  -1.204   1.754  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.479  -0.214  -2.758  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.475   1.115  -1.944  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.603   1.469   2.077  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.054   2.436  -0.579  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.787   2.100   1.799  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.855   1.639  -0.336  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.362  -0.058   2.375  1.00  0.00           H  
HETATM   53  H22 UNL     1      -8.087   0.388   1.226  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   37
CONECT    8    9   10   10
CONECT    9   38
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   12   39
CONECT   13   14
CONECT   14   15   23   40
CONECT   15   16   16   22
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   45
CONECT   23   24   46   47
CONECT   24   25   25
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   53
END

HMDB0037480
     RDKit          3D
Eriodictin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.6320   -1.3347   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -1.1295    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.0561    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.0236    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.0242    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.1439   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.2366   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.3591   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.4462   -3.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.3841   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.2924   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.1729    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.3187    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.6348   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -0.3202   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.3471   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    0.6478   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.2847    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    0.5769    1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.3838    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.7805    3.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.6784    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.0293   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5207   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.0652   -3.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    1.3179    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    2.3791    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    1.3740    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    1.9448   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.0710    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794    0.0519    0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.8229   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5494   -1.9383   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.3511   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.0246    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.0399   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.2153   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.5232   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -0.0995    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.7366   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    0.6826   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    1.1723   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    1.0644    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -0.6046    3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.2044    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -0.2143   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.1147   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.4695    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541    2.4362   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    2.1000    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.6390   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.0576    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0872    0.3877    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 22 15  1  0
 24 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Weight

434.3934

Monoisotopic Molecular Weight

434.121296924

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

480-35-3

SMILES

CC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3

InChI Key

JMVXRLMOIOTWSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037480)
Cytoplasm (HMDB: HMDB0037480)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037480)

Source

Exogenous

Exogenous (HMDB: HMDB0037480)

Food

Food (HMDB: HMDB0037480)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037480)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037480)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 186 °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	1.36 g/L	ALOGPS
logP	0.72	ALOGPS
logP	1.31	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.87 m³·mol⁻¹	ChemAxon
Polarizability	42.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.544	31661259
DarkChem	[M-H]-	196.705	31661259
DeepCCS	[M+H]+	201.473	30932474
DeepCCS	[M-H]-	199.115	30932474
DeepCCS	[M-2H]-	232.459	30932474
DeepCCS	[M+Na]+	207.572	30932474
AllCCS	[M+H]+	202.4	32859911
AllCCS	[M+H-H2O]+	200.0	32859911
AllCCS	[M+NH4]+	204.6	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	199.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eriodictin	CC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4755.9	Standard polar	33892256
Eriodictin	CC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4064.3	Standard non polar	33892256
Eriodictin	CC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4050.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eriodictin,1TMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4053.1	Semi standard non polar	33892256
Eriodictin,1TMS,isomer #2	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4058.7	Semi standard non polar	33892256
Eriodictin,1TMS,isomer #3	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4077.3	Semi standard non polar	33892256
Eriodictin,1TMS,isomer #4	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4024.3	Semi standard non polar	33892256
Eriodictin,1TMS,isomer #5	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4024.5	Semi standard non polar	33892256
Eriodictin,1TMS,isomer #6	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4040.0	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4027.3	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #10	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3942.3	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #11	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3987.1	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #12	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3983.4	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #13	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3918.1	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #14	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3928.6	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #15	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3936.5	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3998.5	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3966.1	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3946.5	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3980.5	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #6	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	3995.4	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #7	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3912.0	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #8	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3950.2	Semi standard non polar	33892256
Eriodictin,2TMS,isomer #9	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3954.2	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3946.0	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #10	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3875.7	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #11	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3867.8	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #12	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3875.3	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #13	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3908.4	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #14	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3815.2	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #15	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3834.3	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #16	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3828.9	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #17	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3836.8	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #18	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3856.2	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #19	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3855.5	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3878.0	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #20	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3852.3	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3908.3	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3927.2	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3849.9	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #6	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3881.7	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #7	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3902.9	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #8	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3865.6	Semi standard non polar	33892256
Eriodictin,3TMS,isomer #9	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3877.2	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3824.2	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #10	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3812.3	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #11	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3797.7	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #12	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3814.2	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #13	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3816.8	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #14	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3770.6	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #15	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3800.2	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3852.1	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3881.8	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3819.1	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3831.5	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #6	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3840.0	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #7	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3788.9	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #8	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3799.1	Semi standard non polar	33892256
Eriodictin,4TMS,isomer #9	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3811.3	Semi standard non polar	33892256
Eriodictin,5TMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3795.1	Semi standard non polar	33892256
Eriodictin,5TMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3804.3	Semi standard non polar	33892256
Eriodictin,5TMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3814.4	Semi standard non polar	33892256
Eriodictin,5TMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3800.4	Semi standard non polar	33892256
Eriodictin,5TMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3767.2	Semi standard non polar	33892256
Eriodictin,5TMS,isomer #6	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3787.5	Semi standard non polar	33892256
Eriodictin,6TMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3755.8	Semi standard non polar	33892256
Eriodictin,1TBDMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4314.5	Semi standard non polar	33892256
Eriodictin,1TBDMS,isomer #2	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4312.3	Semi standard non polar	33892256
Eriodictin,1TBDMS,isomer #3	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4324.7	Semi standard non polar	33892256
Eriodictin,1TBDMS,isomer #4	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4308.6	Semi standard non polar	33892256
Eriodictin,1TBDMS,isomer #5	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4318.4	Semi standard non polar	33892256
Eriodictin,1TBDMS,isomer #6	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4326.1	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4526.3	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #10	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4468.8	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #11	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4496.6	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #12	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4510.2	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #13	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4448.4	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #14	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4477.4	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #15	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4481.2	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4504.3	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4463.6	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4463.2	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4489.4	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #6	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4484.1	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #7	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4446.1	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #8	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4469.8	Semi standard non polar	33892256
Eriodictin,2TBDMS,isomer #9	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4491.6	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4651.5	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #10	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4558.0	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #11	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4567.9	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #12	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4579.1	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #13	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4619.2	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #14	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4558.4	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #15	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4566.7	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #16	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4582.5	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #17	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4598.1	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #18	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4604.3	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #19	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4621.7	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4609.2	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #20	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4559.9	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4620.0	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4663.5	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4576.2	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #6	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4581.6	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #7	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4632.2	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #8	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4544.6	Semi standard non polar	33892256
Eriodictin,3TBDMS,isomer #9	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4560.6	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #1	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4676.2	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #10	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4602.9	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #11	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4681.5	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #12	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4681.5	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #13	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4690.0	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #14	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4678.5	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #15	CC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4722.3	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #2	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4686.7	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #3	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4738.9	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #4	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4706.2	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #5	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4708.8	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #6	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4713.8	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #7	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4660.4	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #8	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4665.6	Semi standard non polar	33892256
Eriodictin,4TBDMS,isomer #9	CC1OC(OC2=CC3=C(C(=O)CC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4672.9	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 - Eriodictin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9221200000-71ce667c00eae6c32a74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eriodictin GC-MS (3 TMS) - 70eV, Positive	splash10-000i-9400018000-7a37e471e5f624253e85	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eriodictin 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 - Eriodictin 10V, Positive-QTOF	splash10-000i-0290500000-7894ca2dbc55d659663f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 20V, Positive-QTOF	splash10-000i-0490000000-debfe62f458f3a3f0aab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 40V, Positive-QTOF	splash10-001r-1930000000-408f74c6a923249f4509	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 10V, Negative-QTOF	splash10-001r-1271900000-7c55ac4421c25d43c379	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 20V, Negative-QTOF	splash10-000i-1290100000-14671ca1768d4563c1a4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 40V, Negative-QTOF	splash10-000i-2590000000-a268d81fce974e684f82	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 10V, Positive-QTOF	splash10-000i-0000900000-777a49eb1cc8baf01a22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 20V, Positive-QTOF	splash10-0002-0490600000-4c77bda710d1519d00ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 40V, Positive-QTOF	splash10-0002-0390000000-fce7fa10f5eeeac78a40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 10V, Negative-QTOF	splash10-001i-0000900000-f7bb207c49d421a2a4e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 20V, Negative-QTOF	splash10-001j-0090800000-9bbd87efa355ef1d9643	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictin 40V, Negative-QTOF	splash10-000i-0940000000-c381c617211837a5a7a2	2021-09-24	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

FDB016546

KNApSAcK ID

C00008292

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eriodictyol

METLIN ID

Not Available

PubChem Compound

12308984

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Eriodictin (HMDB0037480)

MOL for HMDB0037480 (Eriodictin)

3D MOL for HMDB0037480 (Eriodictin)

3D SDF for HMDB0037480 (Eriodictin)

3D-SDF for HMDB0037480 (Eriodictin)

PDB for HMDB0037480 (Eriodictin)

3D PDB for HMDB0037480 (Eriodictin)

SMILES for HMDB0037480 (Eriodictin)

INCHI for HMDB0037480 (Eriodictin)

Structure for HMDB0037480 (Eriodictin)

3D Structure for HMDB0037480 (Eriodictin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra