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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:21 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029272

Secondary Accession Numbers

HMDB29272

Metabolite Identification

Common Name

5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone

Description

5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone, also known as DDMDF CPD, belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 5,4'-dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone is considered to be a flavonoid. Based on a literature review very few articles have been published on 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone.

Structure

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

  Mrv0541 02241208132D          

 26 29  0  0  0  0            999 V2000
    3.4926   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029272
     RDKit          3D
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone
 40 43  0  0  0  0  0  0  0  0999 V2000
    3.8070    2.8143    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.7102   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    0.5163   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.4580   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.7008   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.7046   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    0.5219   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.7347    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    2.0328    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.2465    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.1530    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -0.1254    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -1.2330    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -0.3342    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.5982    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -2.6073    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.8034   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.0846   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -3.8245    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.6635    0.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    3.0441    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    3.4188    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.7975   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -1.7542   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.6038   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -0.5331   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    2.5529    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    3.0567   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    3.6696    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    1.3352    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.8651    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -1.0827    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -4.0962    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -4.7998    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -3.2728    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    3.1964   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    3.6574    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -2.7196   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -2.6551   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -1.3166   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 17  6  2  0
 14  8  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 13 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 21 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END

  Mrv0541 02241208132D          

 26 29  0  0  0  0            999 V2000
    3.4926   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029272

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3

> <INCHI_KEY>
QDUQFPNXGXDSQJ-UHFFFAOYSA-N

> <FORMULA>
C18H14O8

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.072182548890204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.341819698666667

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220138206748741

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.580596685061915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.374112192351725

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
89.88170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029272
     RDKit          3D
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone
 40 43  0  0  0  0  0  0  0  0999 V2000
    3.8070    2.8143    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.7102   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    0.5163   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.4580   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.7008   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.7046   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    0.5219   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.7347    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    2.0328    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.2465    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.1530    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -0.1254    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -1.2330    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -0.3342    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.5982    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -2.6073    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.8034   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.0846   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -3.8245    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.6635    0.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    3.0441    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    3.4188    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.7975   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -1.7542   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.6038   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -0.5331   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    2.5529    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    3.0567   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    3.6696    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    1.3352    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.8651    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -1.0827    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -4.0962    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -4.7998    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -3.2728    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    3.1964   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    3.6574    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -2.7196   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -2.6551   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -1.3166   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 17  6  2  0
 14  8  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 13 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 21 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.520  -2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.185  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.185  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.853   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.518  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.518  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.853  -2.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.853  -3.851   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.185  -4.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.853   2.309   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.518   3.081   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.183   2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.183   0.769   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.149  -0.001   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.483   0.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.815   0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.150   0.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.150   2.311   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.616   2.786   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.520   1.541   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.616   0.294   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.149   4.621   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.149   3.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.483   2.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.815   3.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.815   4.621   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20                                                       
CONECT   22   23                                                            
CONECT   23   12   22   24                                                  
CONECT   24   15   23   25                                                  
CONECT   25   18   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029272
HETATM    1  C1  UNL     1       3.807   2.814   0.371  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.557   1.710  -0.084  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.840   0.516  -0.326  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.492   0.458  -0.122  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.771  -0.701  -0.353  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.323  -0.705  -0.171  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.232   0.522  -0.075  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.502   0.735   0.088  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.020   2.033   0.181  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.370   2.246   0.354  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.238   1.153   0.439  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.745  -0.125   0.350  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.576  -1.233   0.430  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.389  -0.334   0.176  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.847  -1.598   0.082  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.568  -2.607   0.151  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.466  -1.803  -0.094  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.032  -3.085  -0.171  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.403  -3.824   0.993  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.518   1.664   0.610  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.453   3.044   0.341  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.094   3.419   0.470  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.443  -1.798  -0.795  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.819  -1.754  -1.007  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.497  -0.604  -0.771  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.873  -0.533  -0.975  1.00  0.00           O  
HETATM   27  H1  UNL     1       3.218   2.553   1.289  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.074   3.057  -0.434  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.446   3.670   0.617  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.957   1.335   0.231  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.332   2.865   0.113  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.566  -1.083   0.557  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.471  -4.096   0.881  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.163  -4.800   0.954  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.246  -3.273   1.919  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.755   3.196  -0.714  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.095   3.657   0.979  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.951  -2.720  -1.025  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.290  -2.655  -1.356  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.420  -1.317  -1.301  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   17   17
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   31
CONECT   10   11   11   22
CONECT   11   12   20
CONECT   12   13   14   14
CONECT   13   32
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19
CONECT   19   33   34   35
CONECT   20   21
CONECT   21   22   36   37
CONECT   23   24   38
CONECT   24   25   25   39
CONECT   25   26
CONECT   26   40
END

HMDB0029272
     RDKit          3D
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone
 40 43  0  0  0  0  0  0  0  0999 V2000
    3.8070    2.8143    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.7102   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    0.5163   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.4580   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.7008   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.7046   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    0.5219   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.7347    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    2.0328    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.2465    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.1530    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -0.1254    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -1.2330    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -0.3342    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.5982    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -2.6073    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.8034   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.0846   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -3.8245    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.6635    0.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    3.0441    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    3.4188    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.7975   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -1.7542   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.6038   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -0.5331   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    2.5529    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    3.0567   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    3.6696    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    1.3352    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.8651    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -1.0827    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -4.0962    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -4.7998    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -3.2728    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    3.1964   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    3.6574    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -2.7196   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -2.6551   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -1.3166   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 17  6  2  0
 14  8  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 13 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 21 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DDMDF CPD	HMDB
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone	HMDB

Chemical Formula

C₁₈H₁₄O₈

Average Molecular Weight

358.299

Monoisotopic Molecular Weight

358.068867424

IUPAC Name

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O

InChI Identifier

InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3

InChI Key

QDUQFPNXGXDSQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113021 )

Ontology

Not Available

Exogenous (HMDB: HMDB0029272)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.34	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.88 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	4	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]+	183.597	31661259
DarkChem	[M-H]-	183.066	31661259
DeepCCS	[M+H]+	181.036	30932474
DeepCCS	[M-H]-	178.678	30932474
DeepCCS	[M-2H]-	212.827	30932474
DeepCCS	[M+Na]+	188.054	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O	4935.5	Standard polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O	3232.7	Standard non polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O	3292.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone,1TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)=CC=C1O[Si](C)(C)C	3275.0	Semi standard non polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone,1TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)=CC=C1O	3322.2	Semi standard non polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone,2TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)=CC=C1O[Si](C)(C)C	3263.2	Semi standard non polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone,1TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)=CC=C1O[Si](C)(C)C(C)(C)C	3516.7	Semi standard non polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone,1TBDMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)=CC=C1O	3552.2	Semi standard non polar	33892256
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone,2TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)=CC=C1O[Si](C)(C)C(C)(C)C	3751.5	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 - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0319000000-50979220051f7d91c4f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone GC-MS (2 TMS) - 70eV, Positive	splash10-0079-1030900000-b76f42f8a29c3bcbddf4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 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 - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-1cabb83d3cc4b2eeb1e2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-1e7cd11808e2ac9e808a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 40V, Positive-QTOF	splash10-01pk-0597000000-15c8fdcf60a2725ba270	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-5ba4c33ce50f8ab89e65	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 20V, Negative-QTOF	splash10-0a4i-0019000000-ac877ab61c5670c4f1d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 40V, Negative-QTOF	splash10-03fs-1946000000-e30245dc8fab62f63cd6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-24d74a344b2189223fa2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 20V, Negative-QTOF	splash10-0a6r-0309000000-3b372bba4b42a4b1fed0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 40V, Negative-QTOF	splash10-0100-1912000000-505d2b792bdeb5f53de3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-96aa122208e381808b46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-9f368f5352b3f706f9fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 40V, Positive-QTOF	splash10-05o0-2933000000-741c7dfe283d608b6ad4	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259873

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
(). Masakazu A, Kawasaki T: Three highly oxygenated flavone glucuronides in leaves of Spinacia oleracea. Phytochemistry. 1984 Aug;23(9):2043-47. [Structure]. .

Showing metabocard for 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone (HMDB0029272)

MOL for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

3D MOL for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

3D SDF for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

3D-SDF for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

PDB for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

3D PDB for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

SMILES for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

INCHI for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

Structure for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

3D Structure for HMDB0029272 (5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra