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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:57 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038528

Secondary Accession Numbers

HMDB38528

Metabolite Identification

Common Name

Gancaonin N

Description

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

Structure

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


  Mrv0541 02241209392D          

 27 29  0  0  0  0            999 V2000
   -3.2146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0038528
     RDKit          3D
Gancaonin N
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.9543   -0.9505    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    0.1663   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.4698   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    1.5396   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.8488   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.1065    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.3866    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    2.4771    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    2.7217    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    1.9351    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.1906    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.3452    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    1.5847    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.2268   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.6658   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -1.6016   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -1.7099    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.8082    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828   -2.7516    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.0152   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.1074   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8315   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.5298   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.4890   -1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.0228    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.7721    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -0.3066    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -1.8903   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.8086    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355   -1.0171    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    2.1701   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    2.6896   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    3.1320    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    3.0406    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.3853    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -0.0720   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -1.3032   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -2.3403    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -1.3654   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.2376   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -0.0431    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.9112    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -2.4052    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798   -3.7254    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.8089   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.5547    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833   -1.1397    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 23  7  1  0
 22 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 27 47  1  0
M  END


  Mrv0541 02241209392D          

 27 29  0  0  0  0            999 V2000
   -3.2146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038528

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
STFVTZQCNYBLNE-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09461044918391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.647768123333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.466997312184327

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.414148352509229

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7237084222314225

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.3889

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin N

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038528
     RDKit          3D
Gancaonin N
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.9543   -0.9505    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    0.1663   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.4698   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    1.5396   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.8488   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.1065    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.3866    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    2.4771    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    2.7217    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    1.9351    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.1906    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.3452    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    1.5847    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.2268   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.6658   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -1.6016   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -1.7099    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.8082    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828   -2.7516    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.0152   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.1074   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8315   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.5298   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.4890   -1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.0228    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.7721    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -0.3066    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -1.8903   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.8086    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355   -1.0171    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    2.1701   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    2.6896   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    3.1320    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    3.0406    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.3853    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -0.0720   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -1.3032   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -2.3403    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -1.3654   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.2376   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -0.0431    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.9112    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -2.4052    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798   -3.7254    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.8089   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.5547    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833   -1.1397    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 23  7  1  0
 22 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 27 47  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      -6.001  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.666   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.335  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000  -2.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.000   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.000   1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.666   1.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.000  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.332   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.666  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.001   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.666   2.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.332   1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.000   2.694   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.667  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.332   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.332   1.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.332   2.694   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.667   1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.000  -1.925   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.666  -2.694   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.666  -2.694   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   11                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26    6   25                                                       
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0038528
HETATM    1  C1  UNL     1       7.954  -0.950   0.287  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.390   0.166  -0.411  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.051   0.470  -0.264  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.510   1.540  -0.934  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.159   1.849  -0.788  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.341   1.107   0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.927   1.387   0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.473   2.477   0.913  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.194   2.722   1.077  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.741   1.935   0.567  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.078   2.191   0.739  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.020   1.345   0.191  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.378   1.585   0.351  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.656   0.227  -0.541  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.699  -0.666  -1.099  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.210  -1.602  -0.095  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.398  -1.710   0.426  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.495  -0.808   0.025  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.683  -2.752   1.442  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.325  -0.015  -0.703  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.842  -1.107  -1.416  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.356   0.831  -0.153  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.993   0.530  -0.355  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.335  -0.489  -1.020  1.00  0.00           O  
HETATM   25  C20 UNL     1       3.911   0.023   0.688  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.121  -0.772   1.525  1.00  0.00           O  
HETATM   27  C21 UNL     1       5.242  -0.307   0.564  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.477  -1.890  -0.009  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.762  -0.809   1.383  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.035  -1.017   0.123  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.122   2.170  -1.591  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.747   2.690  -1.318  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.219   3.132   1.338  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.403   3.041   1.294  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.666   2.385   0.873  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.477  -0.072  -1.630  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.261  -1.303  -1.923  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.463  -2.340   0.286  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.475  -1.365  -0.020  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.300  -0.238  -0.879  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.570  -0.043   0.854  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.819  -2.911   2.118  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.536  -2.405   2.056  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.980  -3.725   0.962  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.349  -1.809  -1.878  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.531  -1.555   2.011  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.683  -1.140   1.080  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   25
CONECT    7    8    8   23
CONECT    8    9   33
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   34
CONECT   12   13   14   14
CONECT   13   35
CONECT   14   15   20
CONECT   15   16   36   37
CONECT   16   17   17   38
CONECT   17   18   19
CONECT   18   39   40   41
CONECT   19   42   43   44
CONECT   20   21   22   22
CONECT   21   45
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   27   27
CONECT   26   46
CONECT   27   47
END

HMDB0038528
     RDKit          3D
Gancaonin N
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.9543   -0.9505    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    0.1663   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.4698   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    1.5396   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.8488   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.1065    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.3866    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    2.4771    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    2.7217    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    1.9351    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.1906    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.3452    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    1.5847    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.2268   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.6658   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -1.6016   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -1.7099    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.8082    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828   -2.7516    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.0152   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.1074   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8315   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.5298   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.4890   -1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.0228    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.7721    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -0.3066    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -1.8903   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.8086    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355   -1.0171    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    2.1701   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    2.6896   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    3.1320    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    3.0406    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.3853    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -0.0720   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -1.3032   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -2.3403    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -1.3654   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.2376   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -0.0431    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.9112    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -2.4052    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798   -3.7254    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.8089   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.5547    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833   -1.1397    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 23  7  1  0
 22 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone	HMDB
5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

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

Traditional Name

gancaonin N

CAS Registry Number

129145-52-4

SMILES

COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O

InChI Identifier

InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3

InChI Key

STFVTZQCNYBLNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050297 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038528)
Cell membrane (HMDB: HMDB0038528)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038528)

Source

Exogenous

Exogenous (HMDB: HMDB0038528)

Food

Food (HMDB: HMDB0038528)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038528)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038528)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159 - 162 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.57 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	0.012 g/L	ALOGPS
logP	3.72	ALOGPS
logP	4.65	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	39.09 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]+	188.705	30932474
DeepCCS	[M-H]-	186.347	30932474
DeepCCS	[M-2H]-	219.823	30932474
DeepCCS	[M+Na]+	195.051	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.92 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3396 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3178.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	405.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	771.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	890.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1504.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	638.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1667.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	577.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	354.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin N	COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	4973.0	Standard polar	33892256
Gancaonin N	COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	3164.8	Standard non polar	33892256
Gancaonin N	COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	3395.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin N,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1	3327.6	Semi standard non polar	33892256
Gancaonin N,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1	3282.7	Semi standard non polar	33892256
Gancaonin N,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C(O)=C1	3301.4	Semi standard non polar	33892256
Gancaonin N,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1	3180.3	Semi standard non polar	33892256
Gancaonin N,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	3170.4	Semi standard non polar	33892256
Gancaonin N,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1	3176.9	Semi standard non polar	33892256
Gancaonin N,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	3128.5	Semi standard non polar	33892256
Gancaonin N,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3574.6	Semi standard non polar	33892256
Gancaonin N,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	3558.9	Semi standard non polar	33892256
Gancaonin N,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C(O)=C1	3571.8	Semi standard non polar	33892256
Gancaonin N,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3680.8	Semi standard non polar	33892256
Gancaonin N,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3648.4	Semi standard non polar	33892256
Gancaonin N,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	3667.1	Semi standard non polar	33892256
Gancaonin N,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3775.9	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 N GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7c-1109000000-bc08c14463983fed929f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin N GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-1000090000-2023101001d65fc31df2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin N 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 N 10V, Positive-QTOF	splash10-014i-0009000000-3e4e1728becaabb9a171	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 20V, Positive-QTOF	splash10-02t9-2019000000-95497d85c769daeda78c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 40V, Positive-QTOF	splash10-0gc0-9586000000-01994d03d7bcf7fa085c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 10V, Negative-QTOF	splash10-014i-0009000000-31d900b206230b914a5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 20V, Negative-QTOF	splash10-014i-0229000000-fe08adf40bdb2fbfafb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 40V, Negative-QTOF	splash10-05fu-9512000000-a6d6db2f504cde66d8a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 10V, Negative-QTOF	splash10-014i-0009000000-7012a7ae7fe5c7ff57f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 20V, Negative-QTOF	splash10-014r-0019000000-255de5cad39522896b89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 40V, Negative-QTOF	splash10-00rf-3389000000-1ddcbdabbcc69af98960	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 10V, Positive-QTOF	splash10-03di-0009000000-e1ed7fcaaa0490405f3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 20V, Positive-QTOF	splash10-03di-0039000000-ba44976032f166fbe7e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin N 40V, Positive-QTOF	splash10-00lr-0191000000-36417f4217257ab4ce25	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

FDB017912

KNApSAcK ID

C00009889

Chemspider ID

10211355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14604080

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869111

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 N (HMDB0038528)

MOL for HMDB0038528 (Gancaonin N)

3D MOL for HMDB0038528 (Gancaonin N)

3D SDF for HMDB0038528 (Gancaonin N)

3D-SDF for HMDB0038528 (Gancaonin N)

PDB for HMDB0038528 (Gancaonin N)

3D PDB for HMDB0038528 (Gancaonin N)

SMILES for HMDB0038528 (Gancaonin N)

INCHI for HMDB0038528 (Gancaonin N)

Structure for HMDB0038528 (Gancaonin N)

3D Structure for HMDB0038528 (Gancaonin N)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra