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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:08 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040813

Secondary Accession Numbers

HMDB40813

Metabolite Identification

Common Name

3'-O-Methylgancaonin P

Description

3'-O-Methylgancaonin P 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, 3'-O-methylgancaonin p is considered to be a flavonoid. 3'-O-Methylgancaonin P has been detected, but not quantified in, herbs and spices. This could make 3'-O-methylgancaonin p a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3'-O-Methylgancaonin P.

Structure

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


  Mrv0541 05061312092D          

 28 30  0  0  0  0            999 V2000
   -2.8579   -2.4750    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    2.4750    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
    3.5724   -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
    4.2868    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
   -2.8579   -1.6500    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
   -0.7145   -1.2375    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
   -0.7145   -0.4125    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
    0.7145   -0.4125    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   -1.6500    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
    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.8579   -1.6500    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0040813
     RDKit          3D
3'-O-Methylgancaonin P
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.9490    3.1404   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.1612   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    0.8699   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.5346   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.7486   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.9192   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.1423   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.1287   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.2749   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    1.2688   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.4176   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.0723   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.0361   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    0.6205    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.0418    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    0.6268    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -1.4231    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573   -1.0794   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.3077   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.0371   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.1610   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.2471    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -2.1073    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -3.2685    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.7360    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.4226    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -0.1426   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625    0.1927   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    4.1355   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    3.1839   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.7912   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.3419   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    2.1854   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    2.4006   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6176   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -1.0021   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.6511    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.4565    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -0.1040    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.1111    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -2.1860    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -1.6076   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.6541    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -2.5386   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -4.1310    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.7288    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -2.2147    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026   -0.4644   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23  6  2  0
 20  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061312092D          

 28 30  0  0  0  0            999 V2000
   -2.8579   -2.4750    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    2.4750    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
    3.5724   -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
    4.2868    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
   -2.8579   -1.6500    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
   -0.7145   -1.2375    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
   -0.7145   -0.4125    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
    0.7145   -0.4125    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   -1.6500    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
    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.8579   -1.6500    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040813

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3

> <INCHI_KEY>
UXTFKMCFQVSJLL-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33284699490319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.030760519333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.591012731213429

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.259775705977144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8251050939599116

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
105.58729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin P 3'methyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040813
     RDKit          3D
3'-O-Methylgancaonin P
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.9490    3.1404   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.1612   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    0.8699   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.5346   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.7486   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.9192   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.1423   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.1287   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.2749   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    1.2688   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.4176   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.0723   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.0361   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    0.6205    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.0418    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    0.6268    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -1.4231    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573   -1.0794   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.3077   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.0371   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.1610   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.2471    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -2.1073    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -3.2685    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.7360    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.4226    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -0.1426   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625    0.1927   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    4.1355   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    3.1839   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.7912   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.3419   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    2.1854   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    2.4006   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6176   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -1.0021   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.6511    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.4565    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -0.1040    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.1111    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -2.1860    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -1.6076   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.6541    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -2.5386   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -4.1310    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.7288    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -2.2147    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026   -0.4644   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23  6  2  0
 20  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   27                                                            
CONECT    4    6   10                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   13                                                       
CONECT    8   11   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1    2    4                                                  
CONECT   11    5    8   21                                                  
CONECT   12    6   14   18                                                  
CONECT   13    7   15   22                                                  
CONECT   14    9   12   23                                                  
CONECT   15    8   13   27                                                  
CONECT   16    9   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   12   17   24                                                  
CONECT   19   17   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   11   20   28                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27    3   15                                                       
CONECT   28   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0040813
HETATM    1  C1  UNL     1      -4.949   3.140  -1.042  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.929   2.161  -0.774  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.511   0.870  -0.497  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.179   0.535  -0.478  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.696  -0.749  -0.205  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.241  -0.919  -0.229  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.501   0.142  -0.503  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.202   0.129  -0.556  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.523   1.275  -0.848  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.916   1.269  -0.906  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.620   2.418  -1.200  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.552   0.072  -0.660  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.053   0.036  -0.700  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.658   0.621   0.513  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.489  -0.042   1.266  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.060   0.627   2.487  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.913  -1.423   0.982  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.857  -1.079  -0.368  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.443  -2.308  -0.115  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.463  -1.037  -0.319  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.239  -2.161  -0.032  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.354  -3.247   0.190  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.631  -2.107   0.015  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.321  -3.269   0.310  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.606  -1.736   0.061  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.977  -1.423   0.049  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.407  -0.143  -0.226  1.00  0.00           C  
HETATM   28  O7  UNL     1      -7.763   0.193  -0.243  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.417   4.135  -1.209  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.236   3.184  -0.187  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.369   2.791  -1.918  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.480   1.342  -0.693  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.019   2.185  -1.033  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.618   2.401  -1.251  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.446   0.618  -1.588  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.366  -1.002  -0.911  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.420   1.651   0.826  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.407   1.457   2.831  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.250  -0.104   3.286  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.046   1.111   2.241  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.201  -2.186   1.364  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.068  -1.608  -0.094  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.889  -1.654   1.510  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.395  -2.539  -0.109  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.849  -4.131   0.486  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.297  -2.729   0.274  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.684  -2.215   0.261  1.00  0.00           H  
HETATM   48  H20 UNL     1      -8.503  -0.464  -0.060  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7   23   23
CONECT    7    8
CONECT    8    9    9   20
CONECT    9   10   33
CONECT   10   11   12   12
CONECT   11   34
CONECT   12   13   18
CONECT   13   14   35   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38   39   40
CONECT   17   41   42   43
CONECT   18   19   20   20
CONECT   19   44
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   45
CONECT   25   26   46
CONECT   26   27   27   47
CONECT   27   28
CONECT   28   48
END

HMDB0040813
     RDKit          3D
3'-O-Methylgancaonin P
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.9490    3.1404   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.1612   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    0.8699   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.5346   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.7486   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.9192   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.1423   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.1287   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.2749   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    1.2688   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.4176   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.0723   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.0361   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    0.6205    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.0418    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    0.6268    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -1.4231    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573   -1.0794   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.3077   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.0371   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.1610   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.2471    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -2.1073    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -3.2685    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.7360    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.4226    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -0.1426   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625    0.1927   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    4.1355   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    3.1839   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.7912   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.3419   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    2.1854   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    2.4006   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6176   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -1.0021   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.6511    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.4565    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -0.1040    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.1111    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -2.1860    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -1.6076   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.6541    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -2.5386   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -4.1310    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.7288    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -2.2147    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026   -0.4644   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23  6  2  0
 20  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxy-3'-methoxy-6-prenylflavone	HMDB
3,5,7,4'-Tetrahydroxy-3'-methoxy-6-isoprenylflavone	HMDB, MeSH
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	HMDB
Gancaonin P 3'methyl ether	HMDB
Gancaonin P-3'-methyl ether	HMDB, MeSH
Gancaonin P-3'-methylether	HMDB, MeSH
Thmif	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin P 3'methyl ether

CAS Registry Number

151776-21-5

SMILES

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

InChI Identifier

InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3

InChI Key

UXTFKMCFQVSJLL-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112394 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040813)

Cellular substructure

Membrane (HMDB: HMDB0040813)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040813)

Source

Exogenous

Food

Food (HMDB: HMDB0040813)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040813)

Not Available

Nutrient (HMDB: HMDB0040813)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 162 °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	0.022 g/L	ALOGPS
logP	3.43	ALOGPS
logP	4.03	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.59 m³·mol⁻¹	ChemAxon
Polarizability	40.33 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.363	30932474
DeepCCS	[M-H]-	187.991	30932474
DeepCCS	[M-2H]-	221.627	30932474
DeepCCS	[M+Na]+	196.776	30932474
AllCCS	[M+H]+	192.6	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylgancaonin P	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O	5524.3	Standard polar	33892256
3'-O-Methylgancaonin P	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O	3383.9	Standard non polar	33892256
3'-O-Methylgancaonin P	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O	3603.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylgancaonin P,1TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3568.3	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3524.6	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3569.8	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3513.9	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3434.7	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3379.5	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3406.2	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3395.4	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3372.8	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3423.8	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TMS,isomer #1	COC1=CC(C2=C(O)C(=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	3352.2	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3331.2	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3294.3	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3355.7	Semi standard non polar	33892256
3'-O-Methylgancaonin P,4TMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C)C(=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	3345.4	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3818.8	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TBDMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3763.7	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TBDMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3798.9	Semi standard non polar	33892256
3'-O-Methylgancaonin P,1TBDMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3754.3	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TBDMS,isomer #1	COC1=CC(C2=C(O)C(=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	3937.9	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TBDMS,isomer #2	COC1=CC(C2=C(O)C(=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	3885.2	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TBDMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3939.3	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TBDMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3912.6	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TBDMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O)C=C3O2)=CC=C1O	3882.3	Semi standard non polar	33892256
3'-O-Methylgancaonin P,2TBDMS,isomer #6	COC1=CC(C2=C(O)C(=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	3931.2	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TBDMS,isomer #1	COC1=CC(C2=C(O)C(=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	4097.7	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TBDMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=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	4096.0	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TBDMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=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	4017.0	Semi standard non polar	33892256
3'-O-Methylgancaonin P,3TBDMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=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	4062.5	Semi standard non polar	33892256
3'-O-Methylgancaonin P,4TBDMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=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	4203.2	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 - 3'-O-Methylgancaonin P GC-MS (Non-derivatized) - 70eV, Positive	splash10-1003-1029000000-a1a083b5a91f49f5f99a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylgancaonin P GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-1000019000-fc28c1cddeacfafec6e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylgancaonin P 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 - 3'-O-Methylgancaonin P 10V, Positive-QTOF	splash10-000i-0009000000-66f3cef20c7c29a7ff48	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 20V, Positive-QTOF	splash10-0170-2009000000-05c237f0d01798d7f6d9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 40V, Positive-QTOF	splash10-0gbi-5932000000-ac5bce1833338b0b0d8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 10V, Negative-QTOF	splash10-001i-0009000000-05e3a0c6a295d9bd0191	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 20V, Negative-QTOF	splash10-001i-0109000000-35ae05cdef475d97650f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 40V, Negative-QTOF	splash10-056u-1921000000-63680f473b6971b2c305	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 10V, Positive-QTOF	splash10-000i-0009000000-77d0b62f69f9bbae8903	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 20V, Positive-QTOF	splash10-000i-0009000000-7d47ea645876981f2abb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 40V, Positive-QTOF	splash10-00dr-2194000000-d651b8bed35c83f4dc58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 10V, Negative-QTOF	splash10-001i-0009000000-459709d26084e00c8187	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 20V, Negative-QTOF	splash10-001i-0049000000-53b2ac3814a9e4923e35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylgancaonin P 40V, Negative-QTOF	splash10-0gi3-2694000000-068a39d0c34b9fa93e7f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020629

KNApSAcK ID

C00005013

Chemspider ID

4476338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3'-O-Methylgancaonin P (HMDB0040813)

MOL for HMDB0040813 (3'-O-Methylgancaonin P)

3D MOL for HMDB0040813 (3'-O-Methylgancaonin P)

3D SDF for HMDB0040813 (3'-O-Methylgancaonin P)

3D-SDF for HMDB0040813 (3'-O-Methylgancaonin P)

PDB for HMDB0040813 (3'-O-Methylgancaonin P)

3D PDB for HMDB0040813 (3'-O-Methylgancaonin P)

SMILES for HMDB0040813 (3'-O-Methylgancaonin P)

INCHI for HMDB0040813 (3'-O-Methylgancaonin P)

Structure for HMDB0040813 (3'-O-Methylgancaonin P)

3D Structure for HMDB0040813 (3'-O-Methylgancaonin P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra