Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:28 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038488

Secondary Accession Numbers

HMDB38488

Metabolite Identification

Common Name

Gancaonin B

Description

Gancaonin B 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 b is considered to be a flavonoid. Gancaonin B has been detected, but not quantified in, herbs and spices. This could make gancaonin b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Gancaonin B.

Structure

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


  Mrv0541 05061310292D          

 27 29  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0038488
     RDKit          3D
Gancaonin B
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.9554    0.7681    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    1.6083   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    1.0331   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -0.3360    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.9371   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.1044   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.6964   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -1.7785   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -2.3336   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -1.8558   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.4652   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -1.9916    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -2.6178    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -0.9156    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -0.4111    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    0.3931    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.7372    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    1.6152   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.4418   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -0.2766    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.7785    2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.7636    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1755    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.8104    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    1.2552   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.8550   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    3.2433   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508    0.1470   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.0861    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    1.3703    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -0.9973    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.0119    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -2.1885   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -3.3333   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -3.4042   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.2152    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -1.3050    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.7892    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610    1.1828    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022    2.6062    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.6396   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.5501   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.1792   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.5363   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    1.3797    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.9009   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    3.8498   -0.3842 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  2  0
 26 27  1  0
 26  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
 25 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061310292D          

 27 29  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038488

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YQEPOQVRUDADPH-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.144825520938966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.647768123333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.854441527558269

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.421266333586359

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765716261155293

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
102.38889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038488
     RDKit          3D
Gancaonin B
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.9554    0.7681    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    1.6083   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    1.0331   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -0.3360    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.9371   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.1044   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.6964   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -1.7785   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -2.3336   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -1.8558   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.4652   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -1.9916    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -2.6178    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -0.9156    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -0.4111    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    0.3931    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.7372    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    1.6152   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.4418   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -0.2766    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.7785    2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.7636    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1755    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.8104    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    1.2552   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.8550   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    3.2433   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508    0.1470   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.0861    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    1.3703    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -0.9973    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.0119    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -2.1885   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -3.3333   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -3.4042   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.2152    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -1.3050    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.7892    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610    1.1828    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022    2.6062    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.6396   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.5501   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.1792   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.5363   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    1.3797    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.9009   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    3.8498   -0.3842 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  2  0
 26 27  1  0
 26  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
 25 46  1  0
 27 47  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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   8.470   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   17                                                       
CONECT    8   12   16                                                       
CONECT    9   15   18                                                       
CONECT   10   14   27                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   14                                                  
CONECT   13    6   15   20                                                  
CONECT   14   10   12   21                                                  
CONECT   15    9   13   22                                                  
CONECT   16    8   17   23                                                  
CONECT   17    7   16   26                                                  
CONECT   18    9   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   13   19   24                                                  
CONECT   21   14   19   25                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26    3   17                                                       
CONECT   27   10   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0038488
HETATM    1  C1  UNL     1       7.955   0.768   0.054  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.829   1.608  -0.066  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.564   1.033  -0.088  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.390  -0.336   0.003  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.132  -0.937  -0.017  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.043  -0.104  -0.132  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.696  -0.696  -0.157  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.443  -1.779  -0.957  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.268  -2.334  -1.020  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.722  -1.856  -0.300  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.957  -2.465  -0.388  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.003  -1.992   0.345  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.251  -2.618   0.247  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.881  -0.916   1.185  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.990  -0.411   2.004  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.967   0.393   1.301  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.045   0.737   0.057  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.266   1.615  -0.291  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.170   0.442  -1.079  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.625  -0.277   1.291  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.521   0.779   2.120  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.581  -0.764   0.547  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.682  -0.176   0.607  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.910   0.810   1.338  1.00  0.00           O  
HETATM   25  C20 UNL     1       3.221   1.255  -0.222  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.463   1.855  -0.204  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.595   3.243  -0.298  1.00  0.00           O  
HETATM   28  H1  UNL     1       8.151   0.147  -0.821  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.774   0.086   0.931  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.856   1.370   0.372  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.266  -0.997   0.095  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.041  -2.012   0.057  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.235  -2.189  -1.556  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.072  -3.333  -1.059  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.387  -3.404  -0.350  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.568   0.215   2.866  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.452  -1.305   2.520  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.814   0.789   1.969  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.161   1.183   0.200  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.002   2.606   0.130  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.324   1.640  -1.373  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.105   0.550  -0.897  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.453   1.179  -1.920  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.479  -0.536  -1.539  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.846   1.380   2.388  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.338   1.901  -0.314  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.795   3.850  -0.384  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
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   26   46
CONECT   26   27
CONECT   27   47
END

HMDB0038488
     RDKit          3D
Gancaonin B
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.9554    0.7681    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    1.6083   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    1.0331   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -0.3360    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.9371   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.1044   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.6964   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -1.7785   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -2.3336   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -1.8558   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.4652   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -1.9916    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -2.6178    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -0.9156    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -0.4111    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    0.3931    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.7372    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    1.6152   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.4418   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -0.2766    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.7785    2.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.7636    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1755    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.8104    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    1.2552   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.8550   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    3.2433   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508    0.1470   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.0861    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    1.3703    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -0.9973    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.0119    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -2.1885   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -3.3333   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -3.4042   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.2152    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -1.3050    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.7892    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610    1.1828    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022    2.6062    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.6396   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.5501   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.1792   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.5363   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    1.3797    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.9009   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    3.8498   -0.3842 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  2  0
 26 27  1  0
 26  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
 25 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone	HMDB
5,7,3'-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-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin B

CAS Registry Number

124596-86-7

SMILES

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

InChI Identifier

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

InChI Key

YQEPOQVRUDADPH-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
3'-hydroxy,4'-methoxyisoflavonoid
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050262 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038488)
Cell membrane (HMDB: HMDB0038488)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038488)

Source

Exogenous

Exogenous (HMDB: HMDB0038488)

Food

Food (HMDB: HMDB0038488)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038488)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038488)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 209 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.94 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	0.014 g/L	ALOGPS
logP	3.74	ALOGPS
logP	4.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-4.8	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	39.14 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]+	190.563	30932474
DeepCCS	[M-H]-	188.205	30932474
DeepCCS	[M-2H]-	221.609	30932474
DeepCCS	[M+Na]+	196.837	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	185.8	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin B	COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	5077.5	Standard polar	33892256
Gancaonin B	COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	3185.9	Standard non polar	33892256
Gancaonin B	COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	3469.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin B,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C	3430.7	Semi standard non polar	33892256
Gancaonin B,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1O	3401.9	Semi standard non polar	33892256
Gancaonin B,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O	3430.0	Semi standard non polar	33892256
Gancaonin B,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C	3276.8	Semi standard non polar	33892256
Gancaonin B,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3250.0	Semi standard non polar	33892256
Gancaonin B,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=C1O	3266.4	Semi standard non polar	33892256
Gancaonin B,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=C1O[Si](C)(C)C	3211.8	Semi standard non polar	33892256
Gancaonin B,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3691.6	Semi standard non polar	33892256
Gancaonin B,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=C1O	3666.7	Semi standard non polar	33892256
Gancaonin B,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=C1O	3695.3	Semi standard non polar	33892256
Gancaonin B,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=C1O[Si](C)(C)C(C)(C)C	3798.0	Semi standard non polar	33892256
Gancaonin B,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=C1O[Si](C)(C)C(C)(C)C	3756.1	Semi standard non polar	33892256
Gancaonin B,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=C1O	3769.3	Semi standard non polar	33892256
Gancaonin B,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=C1O[Si](C)(C)C(C)(C)C	3893.5	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-1109000000-c3e03b8f9b047e82d2ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin B GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-1000090000-95e1b3bccacbb123e089	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin B 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 B 10V, Positive-QTOF	splash10-014i-0009000000-fb712ef4a8e8793dc8e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 20V, Positive-QTOF	splash10-02t9-2009000000-d17ba71b440f5bc7c317	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 40V, Positive-QTOF	splash10-0gb9-9563000000-28fb8184a5be1ada6849	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 10V, Negative-QTOF	splash10-014i-0009000000-84927c7763b8e293318f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 20V, Negative-QTOF	splash10-014i-0019000000-3ab66104eb0698ec0fbd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 40V, Negative-QTOF	splash10-0ab9-2955000000-f5deb078b54033ed6f0d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 10V, Positive-QTOF	splash10-03di-0009000000-c013acf407d50c5d0ce9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 20V, Positive-QTOF	splash10-03di-0039000000-9051ab6db4ba0e698058	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 40V, Positive-QTOF	splash10-001l-0191000000-3ee9057435a8d4596286	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 10V, Negative-QTOF	splash10-014i-0009000000-53fb202c32e20191eab9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 20V, Negative-QTOF	splash10-014i-0009000000-f72b1f109db8b58438c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin B 40V, Negative-QTOF	splash10-014i-2297000000-eeb5e7e7409eb001c76c	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

FDB017860

KNApSAcK ID

C00009891

Chemspider ID

4476334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317479

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868771

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 B (HMDB0038488)

MOL for HMDB0038488 (Gancaonin B)

3D MOL for HMDB0038488 (Gancaonin B)

3D SDF for HMDB0038488 (Gancaonin B)

3D-SDF for HMDB0038488 (Gancaonin B)

PDB for HMDB0038488 (Gancaonin B)

3D PDB for HMDB0038488 (Gancaonin B)

SMILES for HMDB0038488 (Gancaonin B)

INCHI for HMDB0038488 (Gancaonin B)

Structure for HMDB0038488 (Gancaonin B)

3D Structure for HMDB0038488 (Gancaonin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra