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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:18:54 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039775

Secondary Accession Numbers

HMDB39775

Metabolite Identification

Common Name

Homoeriodictyol 4'-isobutyrate

Description

Homoeriodictyol 4'-isobutyrate belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Homoeriodictyol 4'-isobutyrate has been detected, but not quantified in, beverages. This could make homoeriodictyol 4'-isobutyrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Homoeriodictyol 4'-isobutyrate.

Structure

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


  Mrv0541 05061311242D          

 27 29  0  0  0  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8592   -2.8875    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
    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
    6.4302   -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
    6.4302   -0.4125    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
    7.1447   -2.4750    0.0000 C   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
    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
    6.4302   -2.8875    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
    3.5724   -0.4125    0.0000 O   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
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0039775
     RDKit          3D
Homoeriodictyol 4'-isobutyrate
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5285    1.0307    2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.4905    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.0737    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.3463    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.9389   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.1978    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.4625   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -1.2075   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -2.0124   -1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    0.0432   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    0.7155   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    0.2407   -2.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    1.9083   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    2.4092    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    3.5945    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    1.7201    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.5386    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.1707    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.2932   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -1.0546   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.4634   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2120   -0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.1660   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -2.1974    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.8497   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    0.4479    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.6457   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    2.1818    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    0.9289    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.6495    3.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.0516    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.1538    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -2.4856   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -0.7461   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418   -0.6011   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    2.4667   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    3.9667    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.1350    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.7628   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.3594   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -1.6272    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.0619    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.0226   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.1759    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.0900   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -1.0094   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    0.4508   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 21  3  1  0
 18  6  1  0
 17 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061311242D          

 27 29  0  0  0  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8592   -2.8875    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
    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
    6.4302   -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
    6.4302   -0.4125    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
    7.1447   -2.4750    0.0000 C   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
    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
    6.4302   -2.8875    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
    3.5724   -0.4125    0.0000 O   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
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039775

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC(=O)C(C)C)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3

> <INCHI_KEY>
IGCZWOGVHOOOEO-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.51408930759404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8317852059999993

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.653130530266349

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.921831926118256

> <JCHEM_PKA_STRONGEST_BASIC>
-3.861319727569451

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
96.10589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039775
     RDKit          3D
Homoeriodictyol 4'-isobutyrate
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5285    1.0307    2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.4905    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.0737    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.3463    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.9389   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.1978    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.4625   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -1.2075   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -2.0124   -1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    0.0432   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    0.7155   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    0.2407   -2.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    1.9083   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    2.4092    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    3.5945    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    1.7201    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.5386    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.1707    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.2932   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -1.0546   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.4634   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2120   -0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.1660   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -2.1974    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.8497   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    0.4479    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.6457   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    2.1818    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    0.9289    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.6495    3.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.0516    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.1538    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -2.4856   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -0.7461   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418   -0.6011   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    2.4667   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    3.9667    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.1350    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.7628   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.3594   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -1.6272    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.0619    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.0226   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.1759    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.0900   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -1.0094   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    0.4508   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 21  3  1  0
 18  6  1  0
 17 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   15                                                       
CONECT    6   11   17                                                       
CONECT    7   12   13                                                       
CONECT    8   12   18                                                       
CONECT    9   14   16                                                       
CONECT   10    1    2   20                                                  
CONECT   11    4    6   16                                                  
CONECT   12    7    8   21                                                  
CONECT   13    7   19   22                                                  
CONECT   14    9   19   23                                                  
CONECT   15    5   17   27                                                  
CONECT   16    9   11   26                                                  
CONECT   17    6   15   25                                                  
CONECT   18    8   19   26                                                  
CONECT   19   13   14   18                                                  
CONECT   20   10   24   27                                                  
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   20                                                            
CONECT   25    3   17                                                       
CONECT   26   16   18                                                       
CONECT   27   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0039775
HETATM    1  C1  UNL     1       2.528   1.031   2.752  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.111   0.490   1.692  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.416  -0.074   0.742  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.036  -0.346   0.849  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.699  -0.939  -0.144  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.153  -1.198   0.026  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.788  -1.462  -1.339  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.239  -1.208  -1.271  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.116  -2.012  -1.679  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.693   0.043  -0.702  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.818   0.715  -1.130  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.604   0.241  -2.147  1.00  0.00           O  
HETATM   13  C10 UNL     1      -6.187   1.908  -0.528  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.412   2.409   0.499  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.726   3.595   1.136  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.269   1.720   0.926  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.895   0.539   0.340  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.790  -0.171   0.725  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.066  -1.293  -1.311  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.291  -1.055  -1.484  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.993  -0.463  -0.480  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.363  -0.212  -0.632  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.282  -1.166  -0.179  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.844  -2.197   0.339  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.716  -0.850  -0.362  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.026   0.448   0.381  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.940  -0.646  -1.850  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.384   2.182   2.811  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.658   0.929   2.997  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.027   0.649   3.702  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.417  -0.052   1.779  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.254  -2.154   0.574  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.531  -2.486  -1.658  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.378  -0.746  -2.111  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.442  -0.601  -2.614  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.056   2.467  -0.827  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.166   3.967   1.879  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.678   2.135   1.734  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.638  -1.763  -2.090  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.732  -1.359  -2.430  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.393  -1.627   0.069  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.103   1.062   0.499  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.809   1.023  -0.169  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.448   0.176   1.371  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.098  -1.090  -2.416  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.927  -1.009  -2.152  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.891   0.451  -2.060  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   31
CONECT    5    6   19   19
CONECT    6    7   18   32
CONECT    7    8   33   34
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37
CONECT   16   17   17   38
CONECT   17   18
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27   41
CONECT   26   42   43   44
CONECT   27   45   46   47
END

HMDB0039775
     RDKit          3D
Homoeriodictyol 4'-isobutyrate
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5285    1.0307    2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.4905    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.0737    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.3463    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.9389   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.1978    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.4625   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -1.2075   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -2.0124   -1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    0.0432   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    0.7155   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    0.2407   -2.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    1.9083   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    2.4092    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    3.5945    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    1.7201    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.5386    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.1707    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.2932   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -1.0546   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.4634   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2120   -0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.1660   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -2.1974    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.8497   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    0.4479    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.6457   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    2.1818    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    0.9289    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.6495    3.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.0516    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.1538    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -2.4856   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -0.7461   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418   -0.6011   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    2.4667   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    3.9667    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.1350    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.7628   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.3594   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -1.6272    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.0619    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.0226   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.1759    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.0900   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -1.0094   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    0.4508   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 21  3  1  0
 18  6  1  0
 17 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Homoeriodictyol 4'-isobutyric acid	Generator
5,7,4'-Trihydroxy-3'-methoxyflavanone 4'-O-isobutyrate	HMDB
5,7-Dihydroxy-3'-methoxy-4'-O-isobutanoylflavanone	HMDB
4-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl 2-methylpropanoic acid	Generator

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl 2-methylpropanoate

Traditional Name

4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenyl 2-methylpropanoate

CAS Registry Number

140163-21-9

SMILES

COC1=C(OC(=O)C(C)C)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3

InChI Key

IGCZWOGVHOOOEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Chromone
Benzopyran
1-benzopyran
Phenol ester
Chromane
Methoxybenzene
Anisole
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140450 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039775)

Cellular substructure

Membrane (HMDB: HMDB0039775)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039775)

Source

Exogenous

Food

Food (HMDB: HMDB0039775)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0039775)

Not Available

Nutrient (HMDB: HMDB0039775)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 - 150 °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	0.018 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.83	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.11 m³·mol⁻¹	ChemAxon
Polarizability	38.51 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.543	31661259
DarkChem	[M-H]-	187.599	31661259
DeepCCS	[M+H]+	187.403	30932474
DeepCCS	[M-H]-	185.045	30932474
DeepCCS	[M-2H]-	219.081	30932474
DeepCCS	[M+Na]+	194.704	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homoeriodictyol 4'-isobutyrate	COC1=C(OC(=O)C(C)C)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4181.7	Standard polar	33892256
Homoeriodictyol 4'-isobutyrate	COC1=C(OC(=O)C(C)C)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3113.8	Standard non polar	33892256
Homoeriodictyol 4'-isobutyrate	COC1=C(OC(=O)C(C)C)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3200.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homoeriodictyol 4'-isobutyrate,1TMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)=CC=C1OC(=O)C(C)C	3160.4	Semi standard non polar	33892256
Homoeriodictyol 4'-isobutyrate,1TMS,isomer #2	COC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC(=O)C(C)C	3206.8	Semi standard non polar	33892256
Homoeriodictyol 4'-isobutyrate,2TMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1OC(=O)C(C)C	3168.1	Semi standard non polar	33892256
Homoeriodictyol 4'-isobutyrate,1TBDMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1OC(=O)C(C)C	3416.2	Semi standard non polar	33892256
Homoeriodictyol 4'-isobutyrate,1TBDMS,isomer #2	COC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC(=O)C(C)C	3440.1	Semi standard non polar	33892256
Homoeriodictyol 4'-isobutyrate,2TBDMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1OC(=O)C(C)C	3612.7	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 - Homoeriodictyol 4'-isobutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9227000000-090cce7bba418b708acd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homoeriodictyol 4'-isobutyrate GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9100720000-a92a43e755267b304861	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homoeriodictyol 4'-isobutyrate 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 - Homoeriodictyol 4'-isobutyrate 10V, Positive-QTOF	splash10-00di-4249000000-adcf255bc3791fc742c1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 20V, Positive-QTOF	splash10-00dr-9433000000-6115c5387f3b96fb21b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 40V, Positive-QTOF	splash10-00dl-9410000000-c908847c9f9ec6377049	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 10V, Negative-QTOF	splash10-00di-2009000000-412535e9b10573ad9d01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 20V, Negative-QTOF	splash10-0fki-5339000000-917b1ec15a0fe4e19d21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 40V, Negative-QTOF	splash10-00kr-9460000000-ab49d40bb007d4cfa197	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 10V, Negative-QTOF	splash10-00di-0009000000-70f7dd7ce75c7cac7d35	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 20V, Negative-QTOF	splash10-00di-0309000000-d354ea125a171a53761c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 4'-isobutyrate 40V, Negative-QTOF	splash10-0udi-0890000000-a416fce99a4cd3f998dd	2021-09-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019424

KNApSAcK ID

C00014142

Chemspider ID

24846489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608010

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 Homoeriodictyol 4'-isobutyrate (HMDB0039775)

MOL for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

3D MOL for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

3D SDF for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

3D-SDF for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

PDB for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

3D PDB for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

SMILES for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

INCHI for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

Structure for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

3D Structure for HMDB0039775 (Homoeriodictyol 4'-isobutyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra