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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:29:31 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037252

Secondary Accession Numbers

HMDB37252

Metabolite Identification

Common Name

5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate

Description

5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate has been detected, but not quantified in, herbs and spices. This could make 5,8-dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate.

Structure

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


  Mrv0541 05061309402D          

 26 28  0  0  0  0            999 V2000
    0.7145   -1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0037252
     RDKit          3D
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.9771    1.2307    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    0.4490    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.8085   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    2.0118    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    2.4321    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    3.6346    0.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.6474   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.4321   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.0228   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.1835   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.3657   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -3.5943   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -2.4015    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.3322   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3823   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.9616   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.0063    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.1752    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.6401   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894   -0.1714   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.4624    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598   -2.2955    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.9449    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.1108    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.0238   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    3.2220   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799    0.8322    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    1.2699    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.2698    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    2.6615    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    4.1277    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -4.0803   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -4.2740   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -3.3402   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.8795   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.0491   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.2911   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.6388    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.0355    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    1.6553   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    0.1717   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -2.2739    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.9515    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -1.5583    1.3737 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
  9  3  1  0
 24 18  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv0541 05061309402D          

 26 28  0  0  0  0            999 V2000
    0.7145   -1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037252

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3

> <INCHI_KEY>
NXGGYXKVAVMQLL-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65749128670335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl acetate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9253818093333326

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.106571634666587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.37989768155904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.866194339825424

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
91.89219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037252
     RDKit          3D
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.9771    1.2307    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    0.4490    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.8085   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    2.0118    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    2.4321    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    3.6346    0.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.6474   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.4321   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.0228   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.1835   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.3657   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -3.5943   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -2.4015    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.3322   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3823   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.9616   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.0063    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.1752    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.6401   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894   -0.1714   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.4624    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598   -2.2955    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.9449    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.1108    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.0238   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    3.2220   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799    0.8322    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    1.2699    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.2698    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    2.6615    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    4.1277    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -4.0803   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -4.2740   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -3.3402   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.8795   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.0491   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.2911   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.6388    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.0355    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    1.6553   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    0.1717   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -2.2739    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.9515    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -1.5583    1.3737 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
  9  3  1  0
 24 18  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   24                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   11   12                                                       
CONECT    8   14   15                                                       
CONECT    9   12   25                                                       
CONECT   10    1   20   26                                                  
CONECT   11    3    4    7                                                  
CONECT   12    7    9   17                                                  
CONECT   13    5    6   21                                                  
CONECT   14    8   16   22                                                  
CONECT   15    8   18   24                                                  
CONECT   16   14   17   19                                                  
CONECT   17   12   16   23                                                  
CONECT   18   15   19   26                                                  
CONECT   19   16   18   25                                                  
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   17                                                            
CONECT   24    2   15                                                       
CONECT   25    9   19                                                       
CONECT   26   10   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0037252
HETATM    1  C1  UNL     1      -5.977   1.231   0.806  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.027   0.449   0.151  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.698   0.809  -0.009  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.266   2.012   0.504  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.932   2.432   0.375  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.558   3.635   0.904  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.020   1.647  -0.272  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.465   0.432  -0.788  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.774   0.023  -0.659  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.215  -1.183  -1.171  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.207  -2.366  -0.480  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.701  -3.594  -1.122  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.782  -2.402   0.689  1.00  0.00           O  
HETATM   14  O5  UNL     1      -0.501  -0.332  -1.436  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.839  -0.382  -0.963  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.384   0.962  -0.634  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.310   1.006   0.552  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.517   0.175   0.422  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.675   0.640  -0.156  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.789  -0.171  -0.251  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.744  -1.462   0.237  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.860  -2.296   0.148  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.609  -1.945   0.812  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.500  -1.111   0.897  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.374   2.024  -0.458  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.690   3.222  -0.466  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.980   0.832   0.553  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.788   1.270   1.897  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.889   2.270   0.407  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.972   2.661   1.027  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.734   4.128   0.955  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.424  -4.080  -0.448  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.891  -4.274  -1.452  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.276  -3.340  -2.053  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.451  -0.879  -1.742  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.811  -1.049  -0.055  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.993   1.291  -1.532  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.726   0.639   1.424  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.639   2.036   0.764  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.753   1.655  -0.554  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.721   0.172  -0.704  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.513  -2.274   0.930  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.553  -2.951   1.199  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.627  -1.558   1.374  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8   25
CONECT    8    9    9   14
CONECT    9   10
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   32   33   34
CONECT   14   15
CONECT   15   16   35   36
CONECT   16   17   25   37
CONECT   17   18   38   39
CONECT   18   19   19   24
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   23
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   44
CONECT   25   26   26
END

HMDB0037252
     RDKit          3D
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.9771    1.2307    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    0.4490    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.8085   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    2.0118    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    2.4321    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    3.6346    0.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.6474   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.4321   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.0228   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.1835   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.3657   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -3.5943   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -2.4015    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.3322   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3823   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.9616   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.0063    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.1752    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.6401   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894   -0.1714   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.4624    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598   -2.2955    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.9449    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.1108    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.0238   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    3.2220   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799    0.8322    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    1.2699    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.2698    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    2.6615    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    4.1277    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -4.0803   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -4.2740   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -3.3402   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.8795   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.0491   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.2911   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.6388    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.0355    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    1.6553   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    0.1717   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -2.2739    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.9515    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -1.5583    1.3737 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
  9  3  1  0
 24 18  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl acetic acid	HMDB

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.342

Monoisotopic Molecular Weight

358.10525293

IUPAC Name

5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl acetate

Traditional Name

5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl acetate

CAS Registry Number

99877-75-5

SMILES

COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2

InChI Identifier

InChI=1S/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3

InChI Key

NXGGYXKVAVMQLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavanones

Alternative Parents

Substituents

Homoisoflavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037252)
Cell membrane (HMDB: HMDB0037252)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037252)

Source

Exogenous

Exogenous (HMDB: HMDB0037252)

Food

Food (HMDB: HMDB0037252)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037252)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037252)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 156 °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	0.028 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.38	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	91.89 m³·mol⁻¹	ChemAxon
Polarizability	35.66 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]+	184.046	31661259
DarkChem	[M-H]-	181.617	31661259
DeepCCS	[M+H]+	179.629	30932474
DeepCCS	[M-H]-	177.271	30932474
DeepCCS	[M-2H]-	211.393	30932474
DeepCCS	[M+Na]+	186.621	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.35 minutes	32390414
Predicted by Siyang on May 30, 2022	12.972 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2253.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	592.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	596.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1139.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	496.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1516.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	349.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	152.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	99.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate	COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2	4146.8	Standard polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate	COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2	3084.5	Standard non polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate	COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2	3173.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(CC3=CC=C(O)C=C3)COC2=C1OC(C)=O	2969.2	Semi standard non polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(CC3=CC=C(O[Si](C)(C)C)C=C3)COC2=C1OC(C)=O	2969.9	Semi standard non polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(CC3=CC=C(O[Si](C)(C)C)C=C3)COC2=C1OC(C)=O	2997.1	Semi standard non polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(CC3=CC=C(O)C=C3)COC2=C1OC(C)=O	3188.7	Semi standard non polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)COC2=C1OC(C)=O	3191.8	Semi standard non polar	33892256
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)COC2=C1OC(C)=O	3457.1	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 - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-1419000000-b0ecf8a1f92634443b59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate GC-MS (2 TMS) - 70eV, Positive	splash10-054w-4300900000-aa72cd4374b7c15736bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 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 - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 10V, Positive-QTOF	splash10-0a4i-0249000000-7aea38e5e85b74b335d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 20V, Positive-QTOF	splash10-0ar0-0965000000-63c8850b7c91af750093	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 40V, Positive-QTOF	splash10-053r-1910000000-4c71e9a133fac5f16c4f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 10V, Negative-QTOF	splash10-0a4i-1129000000-a88901a1764bac53a984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 20V, Negative-QTOF	splash10-0a4i-6297000000-4ae5e6abc49e76f6de7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 40V, Negative-QTOF	splash10-0a4l-9240000000-d06977ddba9aa7418f30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 10V, Negative-QTOF	splash10-0a4i-0009000000-f52033267e0ba5a1ec2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 20V, Negative-QTOF	splash10-0a4i-1139000000-663887bbcfe571c493b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 40V, Negative-QTOF	splash10-0a4m-9565000000-a1ece6368b8f7f03e89f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 10V, Positive-QTOF	splash10-0a4i-0009000000-eed93a82077af8513ad1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 20V, Positive-QTOF	splash10-0aor-0119000000-41c4a0823ae13f770b68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate 40V, Positive-QTOF	splash10-0a4l-2952000000-a3ee8a989d2d27bddb94	2021-09-22	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

FDB016263

KNApSAcK ID

Not Available

Chemspider ID

10254761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21627907

PDB ID

Not Available

ChEBI ID

168807

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate → 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone	details

Showing metabocard for 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate (HMDB0037252)

MOL for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

3D MOL for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

3D SDF for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

3D-SDF for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

PDB for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

3D PDB for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

SMILES for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

INCHI for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

Structure for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

3D Structure for HMDB0037252 (5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions