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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:43 UTC

Update Date

2022-03-07 02:53:24 UTC

HMDB ID

HMDB0032602

Secondary Accession Numbers

HMDB32602

Metabolite Identification

Common Name

4'-O-Methylkanzonol W

Description

4'-O-Methylkanzonol W belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Based on a literature review a significant number of articles have been published on 4'-O-Methylkanzonol W.

Structure

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


  Mrv0541 05061306352D          

 26 29  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0032602
     RDKit          3D
4'-O-Methylkanzonol W
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.9295    0.9432    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   -0.1429   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.1726   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.8522    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    0.8256    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.2356   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.2073   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.3961   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.3392   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.5256   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.4638   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -0.2049   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.0179   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.0807   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    0.1023    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.0493    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.2365    2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.2634    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.3236    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.1304    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    1.4603   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.8764    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -0.1454   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.2535   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.3227   -1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -1.2187   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    0.9551    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    0.8901    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    1.9296    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    1.7075    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.6276    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.5845   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -0.7287   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.6129   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.4141    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.5308    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.8588    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.1410   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    1.2906   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -1.4696    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -1.5605   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -0.3825    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -2.5395   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -2.0506   -1.0945 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  2  0
 26  3  1  0
 16  7  1  0
 14  9  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061306352D          

 26 29  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032602

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)9-8-15-18(26-21)7-4-12-10-16(20(23)25-19(12)15)14-6-5-13(24-3)11-17(14)22/h4-11,22H,1-3H3

> <INCHI_KEY>
HYXYVJUECMXNLJ-UHFFFAOYSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.3646

> <EXACT_MASS>
350.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61523352422993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.8908342253333323

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.559502379792079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5731264572985

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
98.83819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032602
     RDKit          3D
4'-O-Methylkanzonol W
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.9295    0.9432    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   -0.1429   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.1726   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.8522    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    0.8256    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.2356   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.2073   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.3961   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.3392   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.5256   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.4638   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -0.2049   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.0179   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.0807   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    0.1023    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.0493    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.2365    2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.2634    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.3236    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.1304    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    1.4603   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.8764    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -0.1454   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.2535   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.3227   -1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -1.2187   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    0.9551    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    0.8901    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    1.9296    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    1.7075    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.6276    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.5845   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -0.7287   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.6129   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.4141    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.5308    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.8588    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.1410   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    1.2906   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -1.4696    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -1.5605   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -0.3825    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -2.5395   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -2.0506   -1.0945 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  2  0
 26  3  1  0
 16  7  1  0
 14  9  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   24                                                            
CONECT    4    7   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    4   18                                                       
CONECT    8    9   15                                                       
CONECT    9    8   21                                                       
CONECT   10   12   16                                                       
CONECT   11   13   17                                                       
CONECT   12    4   10   19                                                  
CONECT   13    5   11   24                                                  
CONECT   14    6   16   17                                                  
CONECT   15    8   18   19                                                  
CONECT   16   10   14   20                                                  
CONECT   17   11   14   22                                                  
CONECT   18    7   15   26                                                  
CONECT   19   12   15   25                                                  
CONECT   20   16   23   25                                                  
CONECT   21    1    2    9   26                                             
CONECT   22   17                                                            
CONECT   23   20                                                            
CONECT   24    3   13                                                       
CONECT   25   19   20                                                       
CONECT   26   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0032602
HETATM    1  C1  UNL     1       7.930   0.943   0.588  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.277  -0.143  -0.020  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.886  -0.173  -0.071  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.122   0.852   0.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.765   0.826   0.417  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.079  -0.236  -0.177  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.634  -0.207  -0.227  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.873  -0.396  -1.360  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.512  -0.339  -1.347  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.293  -0.526  -2.463  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.668  -0.464  -2.422  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.295  -0.205  -1.215  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.512  -0.018  -0.096  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.124  -0.081  -0.140  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.398   0.102   0.951  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.915   0.049   0.948  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.499   0.237   2.035  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.188   0.263   1.177  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.496   0.324   1.185  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.369   0.130   0.006  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.107   1.460  -0.230  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.463  -0.876   0.300  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.681  -0.145  -1.184  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.823  -1.254  -0.711  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.225  -2.323  -1.302  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.213  -1.219  -0.657  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.768   0.955   1.696  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.034   0.890   0.408  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.572   1.930   0.225  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.601   1.708   0.947  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.181   1.628   0.837  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.374  -0.585  -2.304  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.833  -0.729  -3.413  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.282  -0.613  -3.316  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.610   0.414   2.067  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.990   0.531   2.122  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.393   1.859   0.767  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.383   2.141  -0.760  1.00  0.00           H  
HETATM   39  H13 UNL     1      -7.003   1.291  -0.865  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.147  -1.470   1.202  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.655  -1.560  -0.538  1.00  0.00           H  
HETATM   42  H16 UNL     1      -7.417  -0.382   0.620  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.273  -2.539  -1.423  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.774  -2.051  -1.095  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   24
CONECT    7    8    8   16
CONECT    8    9   32
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   23
CONECT   13   14   14   18
CONECT   14   15
CONECT   15   16
CONECT   16   17   17
CONECT   18   19   19   35
CONECT   19   20   36
CONECT   20   21   22   23
CONECT   21   37   38   39
CONECT   22   40   41   42
CONECT   24   25   26   26
CONECT   25   43
CONECT   26   44
END

HMDB0032602
     RDKit          3D
4'-O-Methylkanzonol W
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.9295    0.9432    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   -0.1429   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.1726   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.8522    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    0.8256    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.2356   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.2073   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.3961   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.3392   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.5256   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.4638   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -0.2049   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.0179   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.0807   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    0.1023    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.0493    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.2365    2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.2634    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.3236    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.1304    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    1.4603   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.8764    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -0.1454   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.2535   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.3227   -1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -1.2187   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    0.9551    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    0.8901    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    1.9296    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    1.7075    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.6276    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.5845   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -0.7287   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.6129   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.4141    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.5308    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.8588    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.1410   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    1.2906   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -1.4696    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -1.5605   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -0.3825    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -2.5395   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -2.0506   -1.0945 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  2  0
 26  3  1  0
 16  7  1  0
 14  9  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Hydroxy-4-methoxyphenyl)-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9ci	HMDB

Chemical Formula

C₂₁H₁₈O₅

Average Molecular Weight

350.3646

Monoisotopic Molecular Weight

350.115423686

IUPAC Name

3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one

Traditional Name

3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2

InChI Identifier

InChI=1S/C21H18O5/c1-21(2)9-8-15-18(26-21)7-4-12-10-16(20(23)25-19(12)15)14-6-5-13(24-3)11-17(14)22/h4-11,22H,1-3H3

InChI Key

HYXYVJUECMXNLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflav-3-enone skeleton
Hydroxyisoflavonoid
Pyranocoumarin
Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032602)
Cell membrane (HMDB: HMDB0032602)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032602)

Source

Endogenous

Endogenous (HMDB: HMDB0032602)

Plant

Plant (HMDB: HMDB0032602)

Exogenous

Food

Food (HMDB: HMDB0032602)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032602)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	199 - 200 °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	0.0044 g/L	ALOGPS
logP	4.51	ALOGPS
logP	3.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.84 m³·mol⁻¹	ChemAxon
Polarizability	37.62 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]+	185.524	31661259
DarkChem	[M-H]-	186.054	31661259
DeepCCS	[M+H]+	184.417	30932474
DeepCCS	[M-H]-	182.059	30932474
DeepCCS	[M-2H]-	215.812	30932474
DeepCCS	[M+Na]+	191.04	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.41 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0433 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2313.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	303.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	633.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	526.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1240.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	462.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1237.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methylkanzonol W	COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2	4178.6	Standard polar	33892256
4'-O-Methylkanzonol W	COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2	3068.6	Standard non polar	33892256
4'-O-Methylkanzonol W	COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2	3287.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methylkanzonol W,1TMS,isomer #1	COC1=CC=C(C2=CC3=CC=C4OC(C)(C)C=CC4=C3OC2=O)C(O[Si](C)(C)C)=C1	3094.4	Semi standard non polar	33892256
4'-O-Methylkanzonol W,1TBDMS,isomer #1	COC1=CC=C(C2=CC3=CC=C4OC(C)(C)C=CC4=C3OC2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3316.4	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 - 4'-O-Methylkanzonol W GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-0229000000-5a9407e8931e7988bbcc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylkanzonol W GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-3229500000-a0e5b02bcc110dc35028	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylkanzonol W GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylkanzonol W 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 - 4'-O-Methylkanzonol W 10V, Positive-QTOF	splash10-0udi-0009000000-6695f46e739d15c01a96	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 20V, Positive-QTOF	splash10-0udi-0019000000-c1eacb0c104bba9cde54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 40V, Positive-QTOF	splash10-016r-4092000000-ac1a40126d2f870f81db	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 10V, Negative-QTOF	splash10-0002-0009000000-24531f73ca148e6fd76c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 20V, Negative-QTOF	splash10-0002-0019000000-9b06d3102352bc69fd79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 40V, Negative-QTOF	splash10-0ae9-1093000000-8a836c18fb45decde761	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 10V, Negative-QTOF	splash10-0002-0009000000-084d6b563dac6dc2e881	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 20V, Negative-QTOF	splash10-0002-0009000000-9f1adfec103f9b30a111	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 40V, Negative-QTOF	splash10-0zi1-0092000000-ceede70ad5101220282c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 10V, Positive-QTOF	splash10-0udi-0009000000-5802244fe57b294f7fc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 20V, Positive-QTOF	splash10-0udi-0009000000-4a1136c579e0960b92dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylkanzonol W 40V, Positive-QTOF	splash10-0a5c-3198000000-4ed5f04eda92d0b4f361	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

FDB010542

KNApSAcK ID

C00019376

Chemspider ID

30776941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751269

PDB ID

Not Available

ChEBI ID

175472

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

4'-O-Methylkanzonol W → 6-(2-{8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl}-5-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 4'-O-Methylkanzonol W (HMDB0032602)

MOL for HMDB0032602 (4'-O-Methylkanzonol W)

3D MOL for HMDB0032602 (4'-O-Methylkanzonol W)

3D SDF for HMDB0032602 (4'-O-Methylkanzonol W)

3D-SDF for HMDB0032602 (4'-O-Methylkanzonol W)

PDB for HMDB0032602 (4'-O-Methylkanzonol W)

3D PDB for HMDB0032602 (4'-O-Methylkanzonol W)

SMILES for HMDB0032602 (4'-O-Methylkanzonol W)

INCHI for HMDB0032602 (4'-O-Methylkanzonol W)

Structure for HMDB0032602 (4'-O-Methylkanzonol W)

3D Structure for HMDB0032602 (4'-O-Methylkanzonol W)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions