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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:48 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041101

Secondary Accession Numbers

HMDB41101

Metabolite Identification

Common Name

Kanzonol M

Description

Kanzonol M belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Kanzonol M has been detected, but not quantified in, herbs and spices. This could make kanzonol m a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol M.

Structure

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


  Mrv0541 05061312232D          

 29 31  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145    1.2375    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
    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -0.7145   -0.4125    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
    2.8579    2.4750    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
   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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   -0.4125    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
    2.8579    0.0000    0.0000 O   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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  2  0  0  0  0
 21 10  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  2  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 23  1  0  0  0  0
M  END

HMDB0041101
     RDKit          3D
Kanzonol M
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8052   -2.5695   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.4643   -0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.3799   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -2.3391   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -2.2323   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.1914    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -1.0768    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.3360    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -2.3062    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -1.1299    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133   -1.2156    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -2.4786    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368   -2.5222    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569   -0.0900   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586   -0.1948   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.0960   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.1744   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.3720   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.5222   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.0432   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.1541    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.2206    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.8244    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.3318    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.6946    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.5741    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.8183   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.2343    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    2.7155   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.5614   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -2.6193   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -3.4938   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -3.1781   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.9994   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -1.0295    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.3627   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -3.2011    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -3.3793    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0601    0.6615   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.9737   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.2635   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    3.7935    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    4.3497   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.2169   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    1.0398    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.5930    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.3153    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.1976    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    2.0370   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    1.2212    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    1.9255    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.2240    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.8499   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.3203   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    3.6977   -1.3059 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 24  3  1  0
 21  7  1  0
 20 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END


  Mrv0541 05061312232D          

 29 31  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145    1.2375    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
    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -0.7145   -0.4125    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
    2.8579    2.4750    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
   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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   -0.4125    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
    2.8579    0.0000    0.0000 O   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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  2  0  0  0  0
 21 10  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  2  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041101

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=C(C=O)C(O)=CC(OC)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O6/c1-13(2)5-6-16-20(27-3)8-7-15(22(16)26)14-9-17-21(28-4)10-19(25)18(11-24)23(17)29-12-14/h5,7-8,10-11,14,25-26H,6,9,12H2,1-4H3

> <INCHI_KEY>
KZQAGRHRFKIERV-UHFFFAOYSA-N

> <FORMULA>
C23H26O6

> <MOLECULAR_WEIGHT>
398.4489

> <EXACT_MASS>
398.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.95743534128644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.967404689999999

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.644061197079663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.698241288641189

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391034804856111

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
112.71339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041101
     RDKit          3D
Kanzonol M
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8052   -2.5695   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.4643   -0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.3799   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -2.3391   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -2.2323   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.1914    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -1.0768    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.3360    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -2.3062    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -1.1299    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133   -1.2156    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -2.4786    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368   -2.5222    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569   -0.0900   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586   -0.1948   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.0960   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.1744   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.3720   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.5222   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.0432   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.1541    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.2206    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.8244    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.3318    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.6946    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.5741    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.8183   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.2343    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    2.7155   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.5614   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -2.6193   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -3.4938   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -3.1781   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.9994   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -1.0295    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.3627   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -3.2011    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -3.3793    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0601    0.6615   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.9737   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.2635   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    3.7935    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    4.3497   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.2169   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    1.0398    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.5930    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.3153    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.1976    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    2.0370   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    1.2212    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    1.9255    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.2240    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.8499   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.3203   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    3.6977   -1.3059 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 24  3  1  0
 21  7  1  0
 20 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   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  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   6.930   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  -0.770   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       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5    6   13                                                       
CONECT    6    5   16                                                       
CONECT    7    8   15                                                       
CONECT    8    7   20                                                       
CONECT    9   14   17                                                       
CONECT   10   19   21                                                       
CONECT   11   18   24                                                       
CONECT   12   14   29                                                       
CONECT   13    1    2    5                                                  
CONECT   14    9   12   15                                                  
CONECT   15    7   14   22                                                  
CONECT   16    6   20   22                                                  
CONECT   17    9   21   23                                                  
CONECT   18   11   19   23                                                  
CONECT   19   10   18   25                                                  
CONECT   20    8   16   27                                                  
CONECT   21   10   17   28                                                  
CONECT   22   15   16   26                                                  
CONECT   23   17   18   29                                                  
CONECT   24   11                                                            
CONECT   25   19                                                            
CONECT   26   22                                                            
CONECT   27    3   20                                                       
CONECT   28    4   21                                                       
CONECT   29   12   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041101
HETATM    1  C1  UNL     1       4.805  -2.570  -1.050  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.344  -1.464  -0.301  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.977  -1.380  -0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.101  -2.339  -0.563  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.747  -2.232  -0.323  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.200  -1.191   0.397  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.259  -1.077   0.657  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.953  -2.336   0.151  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.318  -2.306   0.524  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.027  -1.130   0.240  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.413  -1.216   0.222  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.084  -2.479   0.491  1.00  0.00           C  
HETATM   13  O3  UNL     1      -7.337  -2.522   0.469  1.00  0.00           O  
HETATM   14  C11 UNL     1      -6.157  -0.090  -0.051  1.00  0.00           C  
HETATM   15  O4  UNL     1      -7.559  -0.195  -0.065  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.497   1.096  -0.300  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.120   1.174  -0.280  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.476   2.372  -0.533  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.250   3.522  -0.812  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.358   0.043  -0.005  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.865   0.154   0.016  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.082  -0.221   0.891  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.551   0.824   1.612  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.422  -0.332   0.651  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.381   0.695   1.173  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.753   1.574   0.035  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.995   1.818  -0.314  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.142   1.234   0.405  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.280   2.716  -1.472  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.874  -2.561  -1.258  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.257  -2.619  -2.035  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.466  -3.494  -0.511  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.506  -3.178  -1.139  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.081  -2.999  -0.718  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.458  -1.029   1.742  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.820  -2.363  -0.944  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.455  -3.201   0.592  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.546  -3.379   0.707  1.00  0.00           H  
HETATM   39  H10 UNL     1      -8.060   0.661  -0.270  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.127   1.974  -0.514  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.895   3.263  -1.681  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.922   3.794   0.037  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.555   4.350  -1.057  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.531   0.217  -1.038  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.519   1.040   0.576  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.989   1.593   2.033  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.961   1.315   1.967  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.289   0.198   1.587  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.932   2.037  -0.535  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.998   1.221   1.523  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.044   1.925   0.300  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.415   0.224   0.058  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.366   2.850  -1.637  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.852   2.320  -2.414  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.753   3.698  -1.306  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   22
CONECT    7    8   21   35
CONECT    8    9   36   37
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12   14
CONECT   12   13   13   38
CONECT   14   15   16   16
CONECT   15   39
CONECT   16   17   40
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   41   42   43
CONECT   20   21
CONECT   21   44   45
CONECT   22   23   24   24
CONECT   23   46
CONECT   24   25
CONECT   25   26   47   48
CONECT   26   27   27   49
CONECT   27   28   29
CONECT   28   50   51   52
CONECT   29   53   54   55
END

HMDB0041101
     RDKit          3D
Kanzonol M
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8052   -2.5695   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.4643   -0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.3799   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -2.3391   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -2.2323   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.1914    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -1.0768    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.3360    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -2.3062    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -1.1299    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133   -1.2156    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839   -2.4786    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368   -2.5222    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569   -0.0900   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586   -0.1948   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.0960   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.1744   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.3720   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.5222   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.0432   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.1541    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.2206    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.8244    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.3318    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.6946    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.5741    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.8183   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.2343    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    2.7155   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.5614   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -2.6193   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -3.4938   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -3.1781   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.9994   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -1.0295    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.3627   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -3.2011    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -3.3793    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0601    0.6615   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.9737   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.2635   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    3.7935    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    4.3497   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.2169   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    1.0398    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.5930    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.3153    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.1976    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    2.0370   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    1.2212    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    1.9255    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.2240    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.8499   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.3203   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    3.6977   -1.3059 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 24  3  1  0
 21  7  1  0
 20 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₆

Average Molecular Weight

398.4489

Monoisotopic Molecular Weight

398.172938564

IUPAC Name

7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

Traditional Name

7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

CAS Registry Number

156250-70-3

SMILES

COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=C(C=O)C(O)=CC(OC)=C2C1

InChI Identifier

InChI=1S/C23H26O6/c1-13(2)5-6-16-20(27-3)8-7-15(22(16)26)14-9-17-21(28-4)10-19(25)18(11-24)23(17)29-12-14/h5,7-8,10-11,14,25-26H,6,9,12H2,1-4H3

InChI Key

KZQAGRHRFKIERV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

5-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
5-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aldehyde
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041101)

Cellular substructure

Membrane (HMDB: HMDB0041101)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041101)

Source

Exogenous

Food

Food (HMDB: HMDB0041101)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041101)

Not Available

Nutrient (HMDB: HMDB0041101)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	109 - 116 °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	0.0078 g/L	ALOGPS
logP	3.88	ALOGPS
logP	4.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.71 m³·mol⁻¹	ChemAxon
Polarizability	42.96 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]+	194.471	31661259
DarkChem	[M-H]-	195.274	31661259
DeepCCS	[M+H]+	192.939	30932474
DeepCCS	[M-H]-	190.581	30932474
DeepCCS	[M-2H]-	224.295	30932474
DeepCCS	[M+Na]+	199.559	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol M	COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=C(C=O)C(O)=CC(OC)=C2C1	4350.6	Standard polar	33892256
Kanzonol M	COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=C(C=O)C(O)=CC(OC)=C2C1	3316.3	Standard non polar	33892256
Kanzonol M	COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=C(C=O)C(O)=CC(OC)=C2C1	3548.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol M,1TMS,isomer #1	COC1=CC=C(C2COC3=C(C=O)C(O)=CC(OC)=C3C2)C(O[Si](C)(C)C)=C1CC=C(C)C	3273.9	Semi standard non polar	33892256
Kanzonol M,1TMS,isomer #2	COC1=CC=C(C2COC3=C(C=O)C(O[Si](C)(C)C)=CC(OC)=C3C2)C(O)=C1CC=C(C)C	3334.6	Semi standard non polar	33892256
Kanzonol M,2TMS,isomer #1	COC1=CC=C(C2COC3=C(C=O)C(O[Si](C)(C)C)=CC(OC)=C3C2)C(O[Si](C)(C)C)=C1CC=C(C)C	3238.2	Semi standard non polar	33892256
Kanzonol M,1TBDMS,isomer #1	COC1=CC=C(C2COC3=C(C=O)C(O)=CC(OC)=C3C2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3510.2	Semi standard non polar	33892256
Kanzonol M,1TBDMS,isomer #2	COC1=CC=C(C2COC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=CC(OC)=C3C2)C(O)=C1CC=C(C)C	3584.7	Semi standard non polar	33892256
Kanzonol M,2TBDMS,isomer #1	COC1=CC=C(C2COC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=CC(OC)=C3C2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3651.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol M GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lu-1119000000-fd5b71885983ed56a245	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol M GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2140490000-e0fef4df89f1609553e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol M 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 - Kanzonol M 10V, Positive-QTOF	splash10-001j-0907000000-39ab9c4d06ac4e4f1a06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 20V, Positive-QTOF	splash10-05o0-3923000000-9367146ac1f53d32b438	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 40V, Positive-QTOF	splash10-0aor-8903000000-3c7dd535820337dc071d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 10V, Negative-QTOF	splash10-0002-0119000000-02b679026cbd2b1d5f91	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 20V, Negative-QTOF	splash10-0lfv-0629000000-29c9cec2a5d866c0817b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 40V, Negative-QTOF	splash10-0v00-1829000000-d75cfd540433c9527791	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 10V, Negative-QTOF	splash10-0002-0009000000-fc0ffde4622d5a0cddba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 20V, Negative-QTOF	splash10-0002-0009000000-ce73bb4c015319bf7629	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 40V, Negative-QTOF	splash10-0kbk-0609000000-0c5dde7f8dc9b1f152a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 10V, Positive-QTOF	splash10-0002-0019000000-f6ca4cfa8639e3a3257b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 20V, Positive-QTOF	splash10-014s-0539000000-943e1a785452483295af	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol M 40V, Positive-QTOF	splash10-052r-5749000000-b5b9d41c368b6afa1497	2021-09-25	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

FDB020983

KNApSAcK ID

C00019326

Chemspider ID

35015105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753029

PDB ID

Not Available

ChEBI ID

171678

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 Kanzonol M (HMDB0041101)

MOL for HMDB0041101 (Kanzonol M)

3D MOL for HMDB0041101 (Kanzonol M)

3D SDF for HMDB0041101 (Kanzonol M)

3D-SDF for HMDB0041101 (Kanzonol M)

PDB for HMDB0041101 (Kanzonol M)

3D PDB for HMDB0041101 (Kanzonol M)

SMILES for HMDB0041101 (Kanzonol M)

INCHI for HMDB0041101 (Kanzonol M)

Structure for HMDB0041101 (Kanzonol M)

3D Structure for HMDB0041101 (Kanzonol M)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra