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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:25 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038875

Secondary Accession Numbers

HMDB38875

Metabolite Identification

Common Name

Gancaonin Q

Description

Gancaonin Q belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, gancaonin Q is considered to be a flavonoid. Gancaonin Q has been detected, but not quantified in, herbs and spices. This could make gancaonin Q a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Gancaonin Q.

Structure

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


  Mrv0541 05061310422D          

 30 32  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    7.1447   -1.6500    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

HMDB0038875
     RDKit          3D
Gancaonin Q
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8277   -1.4832   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.7675   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.6416   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.5165   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    1.4709   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.0073    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    0.9531    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.5461    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.4978    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.1175    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    0.0761    2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -0.2822    3.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.4453    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.4424    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.0758    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    0.8280   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    0.8150   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.5720   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.9709   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0162   -2.3785   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.0180   -2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.2017   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.5927   -2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    1.1922   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.8282    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.8354    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.1834    3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.2273    3.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.6361    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    0.6861    2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -0.7400   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -2.3153   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.8494   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -1.3698    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -2.6794   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.7364    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    0.9629   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.1765   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    2.1497    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.2332   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -0.1742    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.2111    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005    1.4651   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    1.2757    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -1.2897    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -2.3746   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -2.8898   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -2.9094   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.4961   -3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131    0.2461   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859    0.8958   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.8611   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    1.4911   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.1393    3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.0678    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    0.4239    2.9872 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END


  Mrv0541 05061310422D          

 30 32  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    7.1447   -1.6500    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038875

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3

> <INCHI_KEY>
WGNIVAMNAWBYRO-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.4709

> <EXACT_MASS>
406.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12810367258968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
6.163823132333334

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.436047244460314

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.447942094824557

> <JCHEM_PKA_STRONGEST_BASIC>
-5.227070268544531

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
121.39949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin Q

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038875
     RDKit          3D
Gancaonin Q
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8277   -1.4832   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.7675   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.6416   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.5165   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    1.4709   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.0073    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    0.9531    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.5461    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.4978    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.1175    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    0.0761    2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -0.2822    3.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.4453    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.4424    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.0758    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    0.8280   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    0.8150   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.5720   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.9709   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0162   -2.3785   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.0180   -2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.2017   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.5927   -2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    1.1922   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.8282    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.8354    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.1834    3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.2273    3.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.6361    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    0.6861    2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -0.7400   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -2.3153   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.8494   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -1.3698    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -2.6794   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.7364    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    0.9629   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.1765   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    2.1497    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.2332   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -0.1742    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.2111    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005    1.4651   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    1.2757    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -1.2897    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -2.3746   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -2.8898   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -2.9094   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.4961   -3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131    0.2461   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859    0.8958   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.8611   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    1.4911   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.1393    3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.0678    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    0.4239    2.9872 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  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      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7   14                                                       
CONECT    6    9   15                                                       
CONECT    7    5   16                                                       
CONECT    8   10   17                                                       
CONECT    9    6   18                                                       
CONECT   10    8   19                                                       
CONECT   11   16   17                                                       
CONECT   12   20   23                                                       
CONECT   13   21   22                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3    4    6                                                  
CONECT   16    7   11   19                                                  
CONECT   17    8   11   22                                                  
CONECT   18    9   20   25                                                  
CONECT   19   10   16   26                                                  
CONECT   20   12   18   27                                                  
CONECT   21   13   24   28                                                  
CONECT   22   13   17   30                                                  
CONECT   23   12   24   30                                                  
CONECT   24   21   23   25                                                  
CONECT   25   18   24   29                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   25                                                            
CONECT   30   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0038875
HETATM    1  C1  UNL     1       6.828  -1.483  -1.988  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.924  -0.768  -0.961  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.236  -1.642  -0.013  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.845   0.517  -1.016  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.102   1.471  -0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.285   1.007   0.884  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.889   0.953   0.818  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.140   0.546   1.888  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.679   0.498   1.772  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.160   0.117   2.779  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.555   0.076   2.653  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.271  -0.282   3.614  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.092   0.445   1.430  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.450   0.442   1.190  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.346   0.076   2.146  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.941   0.828  -0.076  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.419   0.815  -0.284  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.893  -0.572  -0.418  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.526  -0.971  -1.500  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.016  -2.378  -1.657  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.774  -0.018  -2.602  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.087   1.202  -1.060  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.555   1.593  -2.336  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.742   1.192  -0.785  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.190   0.828   0.426  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.090   0.835   0.637  1.00  0.00           O  
HETATM   27  C23 UNL     1       2.767   0.183   3.052  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.166   0.227   3.149  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.910   0.636   2.071  1.00  0.00           C  
HETATM   30  O5  UNL     1       6.290   0.686   2.146  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.556  -0.740  -2.366  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.304  -2.315  -1.447  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.173  -1.849  -2.787  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.202  -1.370   0.167  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.174  -2.679  -0.472  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.849  -1.736   0.920  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.483   0.963  -1.855  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.496   2.177  -0.870  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.904   2.150   0.262  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.396   1.233  -0.081  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.229  -0.174   3.740  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.289  -0.211   3.052  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.700   1.465  -1.116  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.848   1.276   0.638  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.729  -1.290   0.375  1.00  0.00           H  
HETATM   46  H16 UNL     1      -8.050  -2.375  -2.047  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.970  -2.890  -0.696  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.395  -2.909  -2.393  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.463  -0.496  -3.340  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.813   0.246  -3.048  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.286   0.896  -2.220  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.870   1.861  -3.027  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.067   1.491  -1.575  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.189  -0.139   3.903  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.649  -0.068   4.094  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.746   0.424   2.987  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   29
CONECT    7    8   40
CONECT    8    9   27   27
CONECT    9   10   10   26
CONECT   10   11   41
CONECT   11   12   12   13
CONECT   13   14   14   25
CONECT   14   15   16
CONECT   15   42
CONECT   16   17   22   22
CONECT   17   18   43   44
CONECT   18   19   19   45
CONECT   19   20   21
CONECT   20   46   47   48
CONECT   21   49   50   51
CONECT   22   23   24
CONECT   23   52
CONECT   24   25   25   53
CONECT   25   26
CONECT   27   28   54
CONECT   28   29   29   55
CONECT   29   30
CONECT   30   56
END

HMDB0038875
     RDKit          3D
Gancaonin Q
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8277   -1.4832   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.7675   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.6416   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.5165   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    1.4709   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.0073    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    0.9531    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.5461    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.4978    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.1175    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    0.0761    2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -0.2822    3.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.4453    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.4424    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.0758    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    0.8280   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    0.8150   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.5720   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.9709   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0162   -2.3785   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.0180   -2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.2017   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.5927   -2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    1.1922   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.8282    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.8354    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.1834    3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.2273    3.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.6361    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    0.6861    2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -0.7400   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -2.3153   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.8494   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -1.3698    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -2.6794   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.7364    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    0.9629   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.1765   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    2.1497    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.2332   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -0.1742    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.2111    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005    1.4651   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    1.2757    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -1.2897    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -2.3746   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -2.8898   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -2.9094   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.4961   -3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131    0.2461   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859    0.8958   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.8611   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    1.4911   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.1393    3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.0678    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    0.4239    2.9872 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₆O₅

Average Molecular Weight

406.4709

Monoisotopic Molecular Weight

406.178023942

IUPAC Name

5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin Q

CAS Registry Number

134958-52-4

SMILES

CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O

InChI Identifier

InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3

InChI Key

WGNIVAMNAWBYRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

3'-prenylated flavone
6-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110409 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038875)

Cellular substructure

Membrane (HMDB: HMDB0038875)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038875)

Source

Exogenous

Food

Food (HMDB: HMDB0038875)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038875)

Not Available

Nutrient (HMDB: HMDB0038875)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 - 214 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0038 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	5.06	ALOGPS
logP	6.16	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.4 m³·mol⁻¹	ChemAxon
Polarizability	46.13 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	196.064	30932474
DeepCCS	[M-H]-	193.706	30932474
DeepCCS	[M-2H]-	227.517	30932474
DeepCCS	[M+Na]+	202.685	30932474
AllCCS	[M+H]+	203.7	32859911
AllCCS	[M+H-H2O]+	201.0	32859911
AllCCS	[M+NH4]+	206.3	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin Q	CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O	5439.6	Standard polar	33892256
Gancaonin Q	CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O	3556.3	Standard non polar	33892256
Gancaonin Q	CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O	3834.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin Q,1TMS,isomer #1	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3838.5	Semi standard non polar	33892256
Gancaonin Q,1TMS,isomer #2	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3864.1	Semi standard non polar	33892256
Gancaonin Q,1TMS,isomer #3	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3829.5	Semi standard non polar	33892256
Gancaonin Q,2TMS,isomer #1	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3686.3	Semi standard non polar	33892256
Gancaonin Q,2TMS,isomer #2	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3724.7	Semi standard non polar	33892256
Gancaonin Q,2TMS,isomer #3	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3754.7	Semi standard non polar	33892256
Gancaonin Q,3TMS,isomer #1	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3688.8	Semi standard non polar	33892256
Gancaonin Q,1TBDMS,isomer #1	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4074.9	Semi standard non polar	33892256
Gancaonin Q,1TBDMS,isomer #2	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4097.5	Semi standard non polar	33892256
Gancaonin Q,1TBDMS,isomer #3	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	4070.5	Semi standard non polar	33892256
Gancaonin Q,2TBDMS,isomer #1	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4186.1	Semi standard non polar	33892256
Gancaonin Q,2TBDMS,isomer #2	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4234.1	Semi standard non polar	33892256
Gancaonin Q,2TBDMS,isomer #3	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4234.9	Semi standard non polar	33892256
Gancaonin Q,3TBDMS,isomer #1	CC(C)=CCC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4342.9	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 - Gancaonin Q GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2019000000-4fcfe1b843a248aaed6c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin Q GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-2000059000-09123a766d35d6284e6e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin Q 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 - Gancaonin Q 10V, Positive-QTOF	splash10-0a4i-1009800000-afddb628e205a7ca9024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 20V, Positive-QTOF	splash10-0ldi-2009100000-9a873155229be4e85748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 40V, Positive-QTOF	splash10-014i-9716000000-394b0e534716db4a137e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 10V, Negative-QTOF	splash10-0a4i-0001900000-0831847ac709b3c62f75	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 20V, Negative-QTOF	splash10-0a4i-0115900000-f2aa0177a44a6df3ef90	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 40V, Negative-QTOF	splash10-0550-0923000000-1567910f2e7f0d1dac9f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 10V, Positive-QTOF	splash10-0a4i-0000900000-18eb98d75246f8994f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 20V, Positive-QTOF	splash10-0a4i-0000900000-18eb98d75246f8994f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 40V, Positive-QTOF	splash10-05fr-0491600000-5edbd4293023540762a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 10V, Negative-QTOF	splash10-0a4i-0000900000-4beb10611eb4ba114287	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 20V, Negative-QTOF	splash10-0a4i-0000900000-881a9d71e0d8ed60c7e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin Q 40V, Negative-QTOF	splash10-004i-0190100000-ffa7a248f330cba4485e	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

FDB018321

KNApSAcK ID

C00004017

Chemspider ID

421872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480802

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872261

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 Gancaonin Q (HMDB0038875)

MOL for HMDB0038875 (Gancaonin Q)

3D MOL for HMDB0038875 (Gancaonin Q)

3D SDF for HMDB0038875 (Gancaonin Q)

3D-SDF for HMDB0038875 (Gancaonin Q)

PDB for HMDB0038875 (Gancaonin Q)

3D PDB for HMDB0038875 (Gancaonin Q)

SMILES for HMDB0038875 (Gancaonin Q)

INCHI for HMDB0038875 (Gancaonin Q)

Structure for HMDB0038875 (Gancaonin Q)

3D Structure for HMDB0038875 (Gancaonin Q)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra