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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:38 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029788

Secondary Accession Numbers

HMDB29788

Metabolite Identification

Common Name

Kanzonol V

Description

Kanzonol V belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Kanzonol V.

Structure

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


  Mrv0541 02241215402D          

 28 31  0  0  0  0            999 V2000
   -1.6755    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0029788
     RDKit          3D
Kanzonol V
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.1872    0.3948    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    1.3861    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    2.5387   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.3028    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    0.2387    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.3570    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.0186    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.5633    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.4435    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.2370   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.4426   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -2.3015   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -2.5478   -2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.8804   -2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.1198   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -1.0285   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.7981   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.0660    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    0.7581    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.2786    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    0.4163    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.4812    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -0.3345   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -1.8162   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.4493   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -1.7666   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.2372   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -1.5915   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    0.3886    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.6013    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    0.6571    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993    2.7373   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    2.2860   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    3.4507   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.1048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.7522    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -0.5334    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.6730    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    0.1900    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.7932   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -3.2094   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059   -1.7113   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    2.7603    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    2.4148   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    2.6307    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    1.2112    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    0.3360    2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.5613    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    0.9678    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.4991   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -2.4632   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.2459   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 25  8  2  0
 17 11  1  0
 23 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 28 52  1  0
M  END


  Mrv0541 02241215402D          

 28 31  0  0  0  0            999 V2000
   -1.6755    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=C2OC(=CC2=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O4/c1-14(2)5-6-15-11-16-12-22(27-21(16)13-20(15)26)18-7-8-19(25)17-9-10-24(3,4)28-23(17)18/h5,7-13,25-26H,6H2,1-4H3

> <INCHI_KEY>
AKOSXIFOBUWPLU-UHFFFAOYSA-N

> <FORMULA>
C24H24O4

> <MOLECULAR_WEIGHT>
376.445

> <EXACT_MASS>
376.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49958838195542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.721655460333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.07490279343781

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.323557301758298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115182061747831

> <JCHEM_POLAR_SURFACE_AREA>
62.83

> <JCHEM_REFRACTIVITY>
112.51080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029788
     RDKit          3D
Kanzonol V
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.1872    0.3948    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    1.3861    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    2.5387   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.3028    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    0.2387    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.3570    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.0186    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.5633    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.4435    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.2370   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.4426   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -2.3015   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -2.5478   -2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.8804   -2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.1198   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -1.0285   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.7981   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.0660    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    0.7581    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.2786    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    0.4163    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.4812    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -0.3345   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -1.8162   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.4493   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -1.7666   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.2372   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -1.5915   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    0.3886    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.6013    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    0.6571    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993    2.7373   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    2.2860   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    3.4507   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.1048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.7522    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -0.5334    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.6730    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    0.1900    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.7932   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -3.2094   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059   -1.7113   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    2.7603    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    2.4148   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    2.6307    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    1.2112    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    0.3360    2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.5613    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    0.9678    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.4991   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -2.4632   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.2459   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 25  8  2  0
 17 11  1  0
 23 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 28 52  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  C   UNK     0      -3.128   1.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.128   0.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.793  -0.388   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.461   0.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.461   1.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.793   2.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.004  -0.093   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.906   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.004   2.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.655   1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.426  -0.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.966  -0.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.735   1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.966   2.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.426   2.484   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.655  -1.514   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.426  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.966  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.735  -1.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.989  -3.679   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.786  -4.188   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.531  -0.427   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.375   2.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.711   1.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.048   2.646   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.385   1.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.048   4.188   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.385   1.154   0.000  0.00  0.00           O+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16   11   17                                                       
CONECT   17   16   18   20   21                                             
CONECT   18   17   19                                                       
CONECT   19   12   18                                                       
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22    2                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   13                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0029788
HETATM    1  C1  UNL     1       7.187   0.395   0.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.206   1.386   0.468  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.745   2.539  -0.344  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.923   1.303   0.704  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.233   0.239   1.479  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.154  -0.357   0.647  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.813  -0.019   0.890  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.806  -0.563   0.127  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.590  -0.444   0.105  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.093  -1.237  -0.893  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.500  -1.443  -1.302  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.781  -2.301  -2.343  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.043  -2.548  -2.781  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.108  -1.880  -2.124  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.394  -2.120  -2.557  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.859  -1.028  -1.095  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.545  -0.798  -0.669  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.323   0.066   0.370  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.307   0.758   1.068  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.108   2.279   0.893  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.304   0.416   2.551  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.668   0.481   0.583  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.911  -0.335  -0.404  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.047  -1.816  -1.457  1.00  0.00           O  
HETATM   25  C22 UNL     1       1.076  -1.449  -0.890  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.412  -1.767  -1.110  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.443  -1.237  -0.362  1.00  0.00           C  
HETATM   28  O4  UNL     1       4.780  -1.591  -0.624  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.111   0.389   0.325  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.748  -0.601   0.926  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.555   0.657   1.992  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.799   2.737  -0.117  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.591   2.286  -1.427  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.132   3.451  -0.167  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.282   2.105   0.283  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.788   0.752   2.384  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.942  -0.533   1.838  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.567   0.673   1.681  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.123   0.190   0.793  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.947  -2.793  -2.821  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.290  -3.209  -3.587  1.00  0.00           H  
HETATM   42  H14 UNL     1      -7.206  -1.711  -2.173  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.056   2.760   1.204  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.028   2.415  -0.214  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.226   2.631   1.436  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.845   1.211   3.091  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.262   0.336   2.949  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.823  -0.561   2.657  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.534   0.968   1.053  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.951  -0.499  -0.719  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.656  -2.463  -1.905  1.00  0.00           H  
HETATM   52  H24 UNL     1       4.923  -2.246  -1.380  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   27
CONECT    7    8   38
CONECT    8    9   25   25
CONECT    9   10   10   39
CONECT   10   11   24
CONECT   11   12   12   17
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   15   42
CONECT   16   17   17   23
CONECT   17   18
CONECT   18   19
CONECT   19   20   21   22
CONECT   20   43   44   45
CONECT   21   46   47   48
CONECT   22   23   23   49
CONECT   23   50
CONECT   24   25
CONECT   25   26
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   52
END

HMDB0029788
     RDKit          3D
Kanzonol V
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.1872    0.3948    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    1.3861    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    2.5387   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.3028    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    0.2387    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.3570    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.0186    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.5633    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.4435    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.2370   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.4426   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -2.3015   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -2.5478   -2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.8804   -2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.1198   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -1.0285   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.7981   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.0660    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    0.7581    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.2786    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    0.4163    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.4812    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -0.3345   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -1.8162   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.4493   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -1.7666   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.2372   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -1.5915   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    0.3886    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.6013    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    0.6571    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993    2.7373   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    2.2860   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    3.4507   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.1048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.7522    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -0.5334    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.6730    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    0.1900    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.7932   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -3.2094   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059   -1.7113   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    2.7603    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    2.4148   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    2.6307    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    1.2112    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    0.3360    2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.5613    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    0.9678    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.4991   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -2.4632   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.2459   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 25  8  2  0
 17 11  1  0
 23 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,4'-Dihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':2',3']-2-arylbenzofuran	HMDB

Chemical Formula

C₂₄H₂₄O₄

Average Molecular Weight

376.445

Monoisotopic Molecular Weight

376.167459256

IUPAC Name

8-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2,2-dimethyl-2H-chromen-5-ol

Traditional Name

8-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2,2-dimethylchromen-5-ol

CAS Registry Number

184584-65-4

SMILES

CC(C)=CCC1=C(O)C=C2OC(=CC2=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C24H24O4/c1-14(2)5-6-15-11-16-12-22(27-21(16)13-20(15)26)18-7-8-19(25)17-9-10-24(3,4)28-23(17)18/h5,7-13,25-26H,6H2,1-4H3

InChI Key

AKOSXIFOBUWPLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029788)

Cellular substructure

Membrane (HMDB: HMDB0029788)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029788)

Source

Endogenous

Endogenous (HMDB: HMDB0029788)

Plant

Plant (HMDB: HMDB0029788)

Exogenous

Food

Food (HMDB: HMDB0029788)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

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	0.012 g/L	ALOGPS
logP	5.36	ALOGPS
logP	5.72	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.51 m³·mol⁻¹	ChemAxon
Polarizability	42.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	192.179	31661259
DarkChem	[M-H]-	189.148	31661259
DeepCCS	[M+H]+	192.628	30932474
DeepCCS	[M-H]-	190.27	30932474
DeepCCS	[M-2H]-	224.192	30932474
DeepCCS	[M+Na]+	199.42	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol V	CC(C)=CCC1=C(O)C=C2OC(=CC2=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1	4174.8	Standard polar	33892256
Kanzonol V	CC(C)=CCC1=C(O)C=C2OC(=CC2=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3203.6	Standard non polar	33892256
Kanzonol V	CC(C)=CCC1=C(O)C=C2OC(=CC2=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3356.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol V,1TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC=C(O)C3=C1OC(C)(C)C=C3)=C2	3238.6	Semi standard non polar	33892256
Kanzonol V,1TMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O)OC(C1=CC=C(O[Si](C)(C)C)C3=C1OC(C)(C)C=C3)=C2	3301.8	Semi standard non polar	33892256
Kanzonol V,2TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC=C(O[Si](C)(C)C)C3=C1OC(C)(C)C=C3)=C2	3172.7	Semi standard non polar	33892256
Kanzonol V,1TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC=C(O)C3=C1OC(C)(C)C=C3)=C2	3485.2	Semi standard non polar	33892256
Kanzonol V,1TBDMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1OC(C)(C)C=C3)=C2	3552.5	Semi standard non polar	33892256
Kanzonol V,2TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1OC(C)(C)C=C3)=C2	3634.0	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 V GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-2019000000-ad5e95a455733edec511	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol V GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-4013790000-deb14c8fcaaae1a030f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol V GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol V 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 V 10V, Positive-QTOF	splash10-004i-1009000000-4d27daec75566aedbc24	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 20V, Positive-QTOF	splash10-01di-2019000000-9165a8931d4a45fc8a82	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 40V, Positive-QTOF	splash10-014i-9343000000-6eb1b7a356b6a115a2ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 10V, Negative-QTOF	splash10-004i-0009000000-c595f609bb648f8b1818	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 20V, Negative-QTOF	splash10-004i-0009000000-22cc25f24a04a04cf060	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 40V, Negative-QTOF	splash10-052f-1494000000-de543babaec74cfa8b7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 10V, Positive-QTOF	splash10-004i-0009000000-fdadd89793f61cfca516	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 20V, Positive-QTOF	splash10-00gr-0009000000-694e406da918d25d581c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 40V, Positive-QTOF	splash10-0f9f-4079000000-9c9991c97f4c32d56df4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 10V, Negative-QTOF	splash10-004i-0009000000-b9d9ac00a0034e484992	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 20V, Negative-QTOF	splash10-056r-0009000000-17309f23de38ea091b7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol V 40V, Negative-QTOF	splash10-00mo-0159000000-d2e5f92eba527e877715	2021-09-23	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

FDB000995

KNApSAcK ID

C00019466

Chemspider ID

30776788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102444980

PDB ID

Not Available

ChEBI ID

175838

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 V (HMDB0029788)

MOL for HMDB0029788 (Kanzonol V)

3D MOL for HMDB0029788 (Kanzonol V)

3D SDF for HMDB0029788 (Kanzonol V)

3D-SDF for HMDB0029788 (Kanzonol V)

PDB for HMDB0029788 (Kanzonol V)

3D PDB for HMDB0029788 (Kanzonol V)

SMILES for HMDB0029788 (Kanzonol V)

INCHI for HMDB0029788 (Kanzonol V)

Structure for HMDB0029788 (Kanzonol V)

3D Structure for HMDB0029788 (Kanzonol V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra