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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:00 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038480

Secondary Accession Numbers

HMDB38480

Metabolite Identification

Common Name

Gancaonin G

Description

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

Structure

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


  Mrv0541 05061310292D          

 26 28  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
   -0.7145    1.2375    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
    4.2868    3.3000    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
    5.0013    3.7125    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
    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
    5.7158    3.3000    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
    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
    6.4302    3.7125    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
    0.0000    0.8250    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0038480
     RDKit          3D
Gancaonin G
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.1411    3.6220   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.5629   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.9082   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.3083   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.6659   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.0232   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.4460   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.4008   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.2773    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.4748    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.1348    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -1.5029    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -2.1119    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -2.2380    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.6526    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.0102    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.9509    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.6081    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.2379    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.7677    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    0.8824    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.4964    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.2621   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.4635    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.1228    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.2042   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    4.3074   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    3.3276   -2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    4.2357   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    3.1144   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.7704   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    1.5537    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    0.4884    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.3434    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -3.3242    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.2766    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.3730    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.0009    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.4372    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    0.1817   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.3933    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -3.0879    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -1.4917    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -2.6556   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   -2.9486   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144   -1.4594   -1.4209 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 18  5  2  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END


  Mrv0541 05061310292D          

 26 28  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
   -0.7145    1.2375    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
    4.2868    3.3000    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
    5.0013    3.7125    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
    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
    5.7158    3.3000    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
    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
    6.4302    3.7125    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
    0.0000    0.8250    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038480

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-12(2)4-9-15-17(25-3)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3

> <INCHI_KEY>
WLPHLDLTTPUDSI-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.202155820554026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.951333445

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.060041944522139

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.254854347446376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7454778280494345

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
100.40799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin G

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038480
     RDKit          3D
Gancaonin G
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.1411    3.6220   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.5629   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.9082   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.3083   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.6659   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.0232   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.4460   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.4008   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.2773    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.4748    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.1348    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -1.5029    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -2.1119    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -2.2380    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.6526    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.0102    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.9509    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.6081    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.2379    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.7677    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    0.8824    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.4964    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.2621   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.4635    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.1228    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.2042   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    4.3074   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    3.3276   -2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    4.2357   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    3.1144   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.7704   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    1.5537    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    0.4884    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.3434    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -3.3242    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.2766    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.3730    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.0009    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.4372    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    0.1817   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.3933    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -3.0879    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -1.4917    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -2.6556   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   -2.9486   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144   -1.4594   -1.4209 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 18  5  2  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  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      -1.334   2.310   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       8.002   6.160   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   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       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      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   25                                                            
CONECT    4    9   12                                                       
CONECT    5    7   13                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9    4   15                                                       
CONECT   10   17   18                                                       
CONECT   11   16   26                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5    6   16                                                  
CONECT   14    7    8   22                                                  
CONECT   15    9   17   20                                                  
CONECT   16   11   13   21                                                  
CONECT   17   10   15   25                                                  
CONECT   18   10   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   15   19   23                                                  
CONECT   21   16   19   24                                                  
CONECT   22   14                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25    3   17                                                       
CONECT   26   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038480
HETATM    1  C1  UNL     1      -3.141   3.622  -1.930  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.058   2.563  -1.026  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.893   1.908  -0.666  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.690   2.308  -1.223  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.479   1.666  -0.873  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.628   2.023  -1.384  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.782   1.446  -1.086  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.848   0.401  -0.194  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.072  -0.277   0.181  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.191   0.475   0.474  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.369  -0.135   0.835  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.451  -1.503   0.910  1.00  0.00           C  
HETATM   13  O3  UNL     1       7.655  -2.112   1.279  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.324  -2.238   0.614  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.128  -1.653   0.249  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.664  -0.010   0.368  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.679  -0.951   1.179  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.480   0.608   0.041  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.744   0.238   0.576  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.874  -0.768   1.468  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.937   0.882   0.228  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.249   0.496   0.788  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.081  -0.262  -0.160  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.486  -1.463   0.139  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.140  -2.123   1.422  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.324  -2.204  -0.840  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.278   4.307  -1.746  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.076   3.328  -2.983  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.042   4.236  -1.805  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.617   3.114  -1.933  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.714   1.770  -1.530  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.167   1.554   0.427  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.242   0.488   1.063  1.00  0.00           H  
HETATM   34  H8  UNL     1       8.299  -2.343   0.524  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.430  -3.324   0.685  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.271  -2.277   0.026  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.281  -1.373   1.887  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.113  -0.001   1.769  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.828   1.437   1.028  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.352   0.182  -1.098  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.077  -2.393   1.490  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.700  -3.088   1.545  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.379  -1.492   2.306  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.620  -2.656  -1.578  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.979  -2.949  -0.361  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.914  -1.459  -1.421  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   30
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8    8   31
CONECT    8    9   16
CONECT    9   10   10   15
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   15   35
CONECT   15   36
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   37
CONECT   21   22
CONECT   22   23   38   39
CONECT   23   24   24   40
CONECT   24   25   26
CONECT   25   41   42   43
CONECT   26   44   45   46
END

HMDB0038480
     RDKit          3D
Gancaonin G
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.1411    3.6220   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.5629   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.9082   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.3083   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.6659   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.0232   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.4460   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.4008   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.2773    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.4748    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.1348    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -1.5029    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -2.1119    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -2.2380    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.6526    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.0102    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.9509    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.6081    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.2379    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.7677    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    0.8824    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.4964    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.2621   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.4635    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.1228    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.2042   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    4.3074   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    3.3276   -2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    4.2357   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    3.1144   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.7704   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    1.5537    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    0.4884    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.3434    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -3.3242    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.2766    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.3730    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.0009    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.4372    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    0.1817   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.3933    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -3.0879    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -1.4917    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -2.6556   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   -2.9486   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144   -1.4594   -1.4209 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 18  5  2  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin G

CAS Registry Number

126716-34-5

SMILES

COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O5/c1-12(2)4-9-15-17(25-3)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050352 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038480)
Cell membrane (HMDB: HMDB0038480)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038480)

Source

Exogenous

Exogenous (HMDB: HMDB0038480)

Food

Food (HMDB: HMDB0038480)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038480)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038480)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95 - 98 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.28 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	0.0073 g/L	ALOGPS
logP	4.21	ALOGPS
logP	4.95	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.41 m³·mol⁻¹	ChemAxon
Polarizability	38.2 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]+	188.311	30932474
DeepCCS	[M-H]-	185.954	30932474
DeepCCS	[M-2H]-	220.041	30932474
DeepCCS	[M+Na]+	195.269	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	184.2	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.	9.12 minutes	32390414
Predicted by Siyang on May 30, 2022	16.9756 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3115.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	416.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	208.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	682.6 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	824.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1543.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	607.5 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	1507.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	529.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.9 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin G	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=CC=C(O)C=C1	4502.7	Standard polar	33892256
Gancaonin G	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=CC=C(O)C=C1	3107.5	Standard non polar	33892256
Gancaonin G	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=CC=C(O)C=C1	3340.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin G,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C=C1)=CO2	3296.9	Semi standard non polar	33892256
Gancaonin G,1TMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)=CO2	3308.2	Semi standard non polar	33892256
Gancaonin G,2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)=CO2	3185.1	Semi standard non polar	33892256
Gancaonin G,1TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O)C=C1)=CO2	3544.6	Semi standard non polar	33892256
Gancaonin G,1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CO2	3554.5	Semi standard non polar	33892256
Gancaonin G,2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CO2	3666.8	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 G GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1019000000-106d0a45c15d6d47d18b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin G GC-MS (2 TMS) - 70eV, Positive	splash10-0089-2210900000-01da5ca2f80b5690923c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin G 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 G 10V, Positive-QTOF	splash10-0udi-0009000000-5825c8c30051f740ce11	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 20V, Positive-QTOF	splash10-0fr2-3049000000-8032921107b7bfd53c07	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 40V, Positive-QTOF	splash10-014i-9252000000-251257dcd49c4a628552	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 10V, Negative-QTOF	splash10-0udi-0009000000-4596b3eb4bf2c273a908	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 20V, Negative-QTOF	splash10-0udi-0029000000-46efe21cc3a80774b095	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 40V, Negative-QTOF	splash10-0006-8955000000-d629fe608bf19cb654bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 10V, Positive-QTOF	splash10-0udj-0069000000-682efe012f93556d4426	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 20V, Positive-QTOF	splash10-0002-0090000000-dcc96e282cca34ad5106	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 40V, Positive-QTOF	splash10-014j-0091000000-8c2fcfab1e20d0ee8bac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 10V, Negative-QTOF	splash10-0udi-0009000000-05df88930ebcf3252a3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 20V, Negative-QTOF	splash10-0udi-0009000000-d095184c3bf8ab1fe2a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin G 40V, Negative-QTOF	splash10-0600-0596000000-6be61b7d39f98ad2fe30	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

FDB017844

KNApSAcK ID

C00009888

Chemspider ID

421862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868671

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 G (HMDB0038480)

MOL for HMDB0038480 (Gancaonin G)

3D MOL for HMDB0038480 (Gancaonin G)

3D SDF for HMDB0038480 (Gancaonin G)

3D-SDF for HMDB0038480 (Gancaonin G)

PDB for HMDB0038480 (Gancaonin G)

3D PDB for HMDB0038480 (Gancaonin G)

SMILES for HMDB0038480 (Gancaonin G)

INCHI for HMDB0038480 (Gancaonin G)

Structure for HMDB0038480 (Gancaonin G)

3D Structure for HMDB0038480 (Gancaonin G)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra