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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:52 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033906

Secondary Accession Numbers

HMDB33906

Metabolite Identification

Common Name

2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan

Description

2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan has been detected, but not quantified in, fruits. This could make 2'-hydroxy-3',4',5',7,8-pentamethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan.

Structure

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


  Mrv0541 05061307262D          

 27 29  0  0  0  0            999 V2000
    3.5724    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434    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
    0.7145    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    2.0625    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    3.3000    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0033906
     RDKit          3D
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2588   -0.7942   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.1873   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.5265   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -1.6243   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.8868    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.0601    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.0396    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.3149   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.4842   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.6858   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.8839    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.5742    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.2966    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.3787    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.2944    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.3926    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    0.6255    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    0.1080   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    0.0061   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    1.1699   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.0231   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1714   -2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.5373   -2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.1149   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.0271   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.2168    2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.3542    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    0.0074   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.5781   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.1745   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -2.3096   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.7686    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    2.4121   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    3.3393   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.2299   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.6423    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.5099    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    1.4947    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -0.2461    3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.8295    3.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    0.9283   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.9216   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    1.5974   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -2.0069   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.4455   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.1130   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.1119   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.6806    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.3709    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -1.6329    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -2.2761    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
  8  3  1  0
 24 13  1  0
 27  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv0541 05061307262D          

 27 29  0  0  0  0            999 V2000
    3.5724    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434    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
    0.7145    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    2.0625    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    3.3000    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033906

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3

> <INCHI_KEY>
WULREJCBPYVGCY-UHFFFAOYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.848640300136324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.992350259000001

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037934340674258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1626081047907455

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
99.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033906
     RDKit          3D
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2588   -0.7942   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.1873   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.5265   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -1.6243   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.8868    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.0601    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.0396    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.3149   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.4842   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.6858   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.8839    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.5742    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.2966    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.3787    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.2944    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.3926    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    0.6255    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    0.1080   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    0.0061   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    1.1699   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.0231   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1714   -2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.5373   -2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.1149   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.0271   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.2168    2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.3542    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    0.0074   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.5781   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.1745   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -2.3096   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.7686    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    2.4121   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    3.3393   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.2299   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.6423    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.5099    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    1.4947    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -0.2461    3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.8295    3.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    0.9283   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.9216   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    1.5974   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -2.0069   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.4455   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.1130   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.1119   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.6806    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.3709    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -1.6329    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -2.2761    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
  8  3  1  0
 24 13  1  0
 27  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   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       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    6   13                                                       
CONECT    9    7   14                                                       
CONECT   10   12   15                                                       
CONECT   11    6    7   17                                                  
CONECT   12   10   13   16                                                  
CONECT   13    8   12   27                                                  
CONECT   14    9   18   22                                                  
CONECT   15   10   19   23                                                  
CONECT   16   12   20   21                                                  
CONECT   17   11   18   27                                                  
CONECT   18   14   17   24                                                  
CONECT   19   15   20   25                                                  
CONECT   20   16   19   26                                                  
CONECT   21   16                                                            
CONECT   22    1   14                                                       
CONECT   23    2   15                                                       
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26    5   20                                                       
CONECT   27   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033906
HETATM    1  C1  UNL     1       6.259  -0.794  -2.328  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.122  -0.187  -1.849  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.265  -0.527  -0.834  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.370  -1.624  -0.019  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.446  -1.887   0.982  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.369  -1.060   1.212  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.290   0.040   0.370  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.202   0.315  -0.627  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.980   1.484  -1.386  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.520   2.686  -0.808  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.215   0.884   0.567  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.159   0.574   1.395  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.152   0.297   0.796  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.306   0.379   1.550  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.577   0.294   1.008  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.736   0.393   1.725  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.844   0.625   3.072  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.722   0.108  -0.362  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.964   0.006  -1.013  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.494   1.170  -1.675  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.563   0.023  -1.112  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.750  -0.171  -2.498  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.983  -1.537  -2.898  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.329   0.115  -0.559  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.175   0.027  -1.334  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.472  -0.217   2.633  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.430  -1.354   2.289  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.832   0.007  -2.896  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.926  -1.578  -3.072  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.957  -1.175  -1.583  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.212  -2.310  -0.169  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.557  -2.769   1.608  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.272   2.412  -0.014  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.994   3.339  -1.538  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.705   3.230  -0.246  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.058   1.642   1.885  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.229   0.510   2.643  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.561   1.495   3.215  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.298  -0.246   3.594  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.894   0.830   3.586  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.324   0.928  -2.350  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.819   1.922  -0.938  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.632   1.597  -2.271  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.641  -2.007  -2.121  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.537  -1.446  -3.836  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.088  -2.113  -3.083  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.161  -0.112  -2.327  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.462  -0.681   2.972  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.901   0.371   3.451  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.989  -1.633   3.203  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.856  -2.276   1.991  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   27
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   33   34   35
CONECT   11   12
CONECT   12   13   26   36
CONECT   13   14   14   24
CONECT   14   15   37
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   38   39   40
CONECT   18   19   21
CONECT   19   20
CONECT   20   41   42   43
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   44   45   46
CONECT   24   25
CONECT   25   47
CONECT   26   27   48   49
CONECT   27   50   51
END

HMDB0033906
     RDKit          3D
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2588   -0.7942   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.1873   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.5265   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -1.6243   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.8868    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.0601    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.0396    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.3149   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.4842   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.6858   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.8839    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.5742    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.2966    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.3787    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.2944    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.3926    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    0.6255    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    0.1080   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    0.0061   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    1.1699   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.0231   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1714   -2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.5373   -2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.1149   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.0271   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.2168    2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.3542    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    0.0074   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.5781   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.1745   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -2.3096   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.7686    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    2.4121   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    3.3393   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.2299   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.6423    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.5099    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    1.4947    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -0.2461    3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.8295    3.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    0.9283   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.9216   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    1.5974   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -2.0069   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.4455   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.1130   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.1119   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.6806    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.3709    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -1.6329    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -2.2761    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
  8  3  1  0
 24 13  1  0
 27  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Weight

376.4004

Monoisotopic Molecular Weight

376.152203122

IUPAC Name

6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol

Traditional Name

6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol

CAS Registry Number

133342-92-4

SMILES

COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1

InChI Identifier

InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3

InChI Key

WULREJCBPYVGCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

8-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Flavan
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
4-alkoxyphenol
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033906)

Cellular substructure

Membrane (HMDB: HMDB0033906)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033906)

Source

Exogenous

Food

Food (HMDB: HMDB0033906)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033906)

Not Available

Nutrient (HMDB: HMDB0033906)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.82 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	2.58	ALOGPS
logP	2.99	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.01 m³·mol⁻¹	ChemAxon
Polarizability	39.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.583	31661259
DarkChem	[M-H]-	186.021	31661259
DeepCCS	[M+H]+	190.917	30932474
DeepCCS	[M-H]-	188.517	30932474
DeepCCS	[M-2H]-	222.85	30932474
DeepCCS	[M+Na]+	198.548	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan	COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1	4133.8	Standard polar	33892256
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan	COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1	2885.3	Standard non polar	33892256
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan	COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1	2911.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan,1TMS,isomer #1	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C)OC2=C1OC	2796.5	Semi standard non polar	33892256
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan,1TBDMS,isomer #1	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	2999.8	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 - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-0109000000-96c274ce0eae567d0a82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan GC-MS (1 TMS) - 70eV, Positive	splash10-001i-1011900000-21864e57c23ccf663e7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 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 - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 10V, Positive-QTOF	splash10-004i-0409000000-c1869da63bb2a0f3f231	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 20V, Positive-QTOF	splash10-014i-0902000000-67838f3f68d14f7c54a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 40V, Positive-QTOF	splash10-014i-1910000000-86f7325a768bd667025b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 10V, Negative-QTOF	splash10-004i-0009000000-feeb3e6c1d89a75c1034	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 20V, Negative-QTOF	splash10-05r0-0319000000-e092407d3ccc0d1f23a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 40V, Negative-QTOF	splash10-00di-2393000000-4a51ffe662b76ce9035a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 10V, Positive-QTOF	splash10-004i-0009000000-9c8c2c13a4bf66ed2f7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 20V, Positive-QTOF	splash10-004i-0209000000-f3e984b3b4156eb6b968	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 40V, Positive-QTOF	splash10-0002-0963000000-a2d6c158a78dbbb92079	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 10V, Negative-QTOF	splash10-004i-0009000000-bbb5fc3c9533677244e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 20V, Negative-QTOF	splash10-004l-0009000000-cc40154d64c7a48de022	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan 40V, Negative-QTOF	splash10-014r-2095000000-2b7c88fe46067bc5baf5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012102

KNApSAcK ID

Not Available

Chemspider ID

35013675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75072280

PDB ID

Not Available

ChEBI ID

175832

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839171

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 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan (HMDB0033906)

MOL for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

3D MOL for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

3D SDF for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

3D-SDF for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

PDB for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

3D PDB for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

SMILES for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

INCHI for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

Structure for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

3D Structure for HMDB0033906 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra