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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:57 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029979

Secondary Accession Numbers

HMDB29979

Metabolite Identification

Common Name

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

Description

2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 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-pentamethoxyflavone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone.

Structure

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

  Mrv0541 05061304572D          

 28 30  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4289    0.8250    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0029979
     RDKit          3D
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.5303    1.0884    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.1812    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    0.3591    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.4372   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.6143   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    2.7209   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    0.7773   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    0.8333   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.2280    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.1936    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.4499    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.0470    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.4280    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.4941    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.1369    1.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -1.1671    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.0988   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.7387   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.7846   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    1.4142   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.9678   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.4122   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    2.0385   -2.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    1.1858   -3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.3248    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.5147    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.5945    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -2.4983    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    1.2475   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    0.6889    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    2.0902    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    2.1605   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    3.3458   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -2.9625    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.5766    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.8191    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.6675    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.0992    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -1.6348    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    0.0631   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    1.2132   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.6007   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    0.1777   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.0936   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.0261    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -3.2994    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -3.0464    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.9683    2.5562 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  8  2  0
 19 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

  Mrv0541 05061304572D          

 28 30  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4289    0.8250    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029979

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3

> <INCHI_KEY>
ILFIBHRYVRDHNZ-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31903504334113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.8991377556666669

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.45448474547334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.216514348693899

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029979
     RDKit          3D
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.5303    1.0884    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.1812    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    0.3591    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.4372   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.6143   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    2.7209   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    0.7773   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    0.8333   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.2280    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.1936    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.4499    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.0470    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.4280    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.4941    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.1369    1.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -1.1671    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.0988   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.7387   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.7846   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    1.4142   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.9678   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.4122   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    2.0385   -2.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    1.1858   -3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.3248    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.5147    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.5945    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -2.4983    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    1.2475   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    0.6889    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    2.0902    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    2.1605   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    3.3458   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -2.9625    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.5766    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.8191    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.6675    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.0992    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -1.6348    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    0.0631   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    1.2132   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.6007   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    0.1777   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.0936   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.0261    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -3.2994    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -3.0464    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.9683    2.5562 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  8  2  0
 19 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   10                                                       
CONECT    7    6   13                                                       
CONECT    8   11   14                                                       
CONECT    9   12   15                                                       
CONECT   10    6   16   17                                                  
CONECT   11    8   12   18                                                  
CONECT   12    9   11   21                                                  
CONECT   13    7   19   23                                                  
CONECT   14    8   15   24                                                  
CONECT   15    9   14   25                                                  
CONECT   16   10   20   22                                                  
CONECT   17   10   19   28                                                  
CONECT   18   11   20   28                                                  
CONECT   19   13   17   26                                                  
CONECT   20   16   18   27                                                  
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23    1   13                                                       
CONECT   24    2   14                                                       
CONECT   25    3   15                                                       
CONECT   26    4   19                                                       
CONECT   27    5   20                                                       
CONECT   28   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029979
HETATM    1  C1  UNL     1      -6.530   1.088   0.283  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.544   0.181   0.729  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.207   0.359   0.408  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.831   1.437  -0.359  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.477   1.614  -0.682  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.198   2.721  -1.436  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.499   0.777  -0.284  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.098   0.833  -0.641  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.756   0.228   0.229  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.037   0.194   0.044  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.834  -0.450   0.991  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.294  -1.047   2.112  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.927  -2.428   1.968  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.191  -0.494   0.809  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.018  -1.137   1.748  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.415  -1.167   1.535  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.758   0.099  -0.311  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.984   0.739  -1.256  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.605   0.785  -1.073  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.826   1.414  -2.002  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.256   1.968  -3.028  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.429   1.412  -1.737  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.372   2.038  -2.689  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.793   1.186  -3.782  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.923  -0.325   0.508  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.231  -0.515   0.834  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.602  -1.595   1.603  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.611  -2.498   2.046  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.384   1.247  -0.825  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.545   0.689   0.405  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.382   2.090   0.738  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.563   2.161  -0.723  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.910   3.346  -1.736  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.904  -2.963   1.790  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.319  -2.577   1.062  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.449  -2.819   2.883  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.692  -1.668   0.585  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.770  -0.099   1.439  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.887  -1.635   2.418  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.820   0.063  -0.451  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.401   1.213  -2.144  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.695   1.601  -4.264  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.045   0.178  -3.401  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.063   1.094  -4.487  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.178  -1.026   0.855  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.073  -3.299   2.668  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.148  -3.046   1.174  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.797  -1.968   2.556  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8   25
CONECT    8    9   22   22
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   14
CONECT   12   13
CONECT   13   34   35   36
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   37   38   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24
CONECT   24   42   43   44
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28
CONECT   28   46   47   48
END

HMDB0029979
     RDKit          3D
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.5303    1.0884    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.1812    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    0.3591    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.4372   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.6143   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    2.7209   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    0.7773   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    0.8333   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.2280    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.1936    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.4499    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.0470    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.4280    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.4941    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.1369    1.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -1.1671    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.0988   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.7387   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.7846   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    1.4142   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.9678   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.4122   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    2.0385   -2.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    1.1858   -3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.3248    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.5147    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.5945    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -2.4983    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    1.2475   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    0.6889    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    2.0902    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    2.1605   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    3.3458   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -2.9625    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.5766    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.8191    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.6675    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.0992    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -1.6348    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    0.0631   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    1.2132   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.6007   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    0.1777   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.0936   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.0261    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -3.2994    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -3.0464    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.9683    2.5562 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  8  2  0
 19 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one

Traditional Name

2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O

InChI Identifier

InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3

InChI Key

ILFIBHRYVRDHNZ-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
3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
4-alkoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monohydroxyflavone (CHEBI:69453 )
pentamethoxyflavone (CHEBI:69453 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029979)
Cell membrane (HMDB: HMDB0029979)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029979)

Source

Endogenous

Endogenous (HMDB: HMDB0029979)

Plant

Plant (HMDB: HMDB0029979)
Fabaceae (HMDB: HMDB0029979)

Exogenous

Food

Food (HMDB: HMDB0029979)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0029979)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183.5 - 184 °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	0.024 g/L	ALOGPS
logP	2.92	ALOGPS
logP	1.9	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.52 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.659	31661259
DarkChem	[M-H]-	190.188	31661259
DeepCCS	[M+H]+	186.413	30932474
DeepCCS	[M-H]-	184.055	30932474
DeepCCS	[M-2H]-	217.901	30932474
DeepCCS	[M+Na]+	193.1	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone	COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O	4771.8	Standard polar	33892256
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone	COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O	3268.3	Standard non polar	33892256
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone	COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O	3218.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C2=C(OC)C(=O)C3=CC=C(OC)C(OC)=C3O2)C=C1OC	3150.5	Semi standard non polar	33892256
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2=C(OC)C(=O)C3=CC=C(OC)C(OC)=C3O2)C=C1OC	3368.3	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-pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-0209000000-f1171c37f400e57cf344	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-006t-1201900000-b7a1647ffc6f12ccb798	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 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-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-9cc860f3acb870cbb3bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-3ba65997bb9df7f1dff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-0uec-1329000000-bd16a075ec3e4a2d9e7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-e0a14c84460de6a6825e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-000i-0009000000-0a95246b9b5c9d057981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-000l-1494000000-e6f14201252a0d5a63a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-dedcd256409ec9978a4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-000i-0209000000-b16f05dab48c4b00fca9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-02vr-1903000000-02eb4e159a1570d01f1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-ede85f82b500aeed4a15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-a5ca7b48da71a42d74b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-00m0-2915000000-e8b7c3483a95881ca91d	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

FDB001266

KNApSAcK ID

Not Available

Chemspider ID

8723691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10548300

PDB ID

Not Available

ChEBI ID

69453

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 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone (HMDB0029979)

MOL for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

3D MOL for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

3D SDF for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

3D-SDF for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

PDB for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

3D PDB for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

SMILES for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

INCHI for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

Structure for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

3D Structure for HMDB0029979 (2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra