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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:04 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038481

Secondary Accession Numbers

HMDB38481

Metabolite Identification

Common Name

Gancaonin A

Description

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

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
    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
    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
    0.0000    0.8250    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
  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 17  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 14  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0038481
     RDKit          3D
Gancaonin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.7648    0.5578   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.6458   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -0.7368   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -1.8917   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.0045   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.9620    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -1.0914    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -2.2309    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.2709    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -1.2794    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.4007    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -0.3729    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.4650    2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.8000    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.8928    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    1.7995   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.8930   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.3612   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    1.1366   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9295    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    2.1092   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.1181    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0181    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.9957   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.1816    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.2992   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    0.8294    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4151   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.4778   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -2.7012   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.9235   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -3.0456    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -2.2943    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3240    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.1121    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    2.8879    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.7344   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.8358   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -0.2811   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -1.1141   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.7729   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    0.1742   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    1.6732   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.4523   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.0272    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    1.2173    0.1184 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  3  1  0
 23  7  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 25 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
    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
    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
    0.0000    0.8250    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
  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 17  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 14  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038481

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JQNSUDIGIIGIOL-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.292220684757204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.951333445

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.108848577982336

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.422377729167706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716137378352201

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
100.40799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038481
     RDKit          3D
Gancaonin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.7648    0.5578   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.6458   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -0.7368   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -1.8917   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.0045   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.9620    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -1.0914    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -2.2309    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.2709    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -1.2794    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.4007    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -0.3729    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.4650    2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.8000    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.8928    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    1.7995   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.8930   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.3612   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    1.1366   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9295    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    2.1092   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.1181    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0181    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.9957   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.1816    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.2992   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    0.8294    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4151   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.4778   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -2.7012   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.9235   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -3.0456    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -2.2943    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3240    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.1121    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    2.8879    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.7344   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.8358   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -0.2811   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -1.1141   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.7729   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    0.1742   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    1.6732   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.4523   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.0272    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    1.2173    0.1184 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  3  1  0
 23  7  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 25 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      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       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       0.000   1.540   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      12.003   6.930   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   25                                                  
CONECT   15    9   17   20                                                  
CONECT   16   11   13   21                                                  
CONECT   17   10   15   22                                                  
CONECT   18   10   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   15   19   23                                                  
CONECT   21   16   19   24                                                  
CONECT   22   17                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25    3   14                                                       
CONECT   26   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038481
HETATM    1  C1  UNL     1       7.765   0.558  -0.927  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.071  -0.646  -1.169  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.757  -0.737  -0.717  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.020  -1.892  -0.922  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.720  -2.005  -0.484  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.090  -0.962   0.185  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.704  -1.091   0.647  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.268  -2.231   1.287  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.006  -2.271   1.672  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.817  -1.279   1.464  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.115  -1.401   1.896  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.008  -0.373   1.692  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.346  -0.465   2.124  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.666   0.800   1.064  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.611   1.893   0.879  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.632   1.800  -0.162  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.882   0.893  -1.035  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.171  -0.361  -1.232  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.051   1.137  -1.977  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.324   0.930   0.616  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.034   2.109  -0.000  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.439  -0.118   0.831  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.855  -0.018   0.410  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.291   0.996  -0.174  1.00  0.00           O  
HETATM   25  C20 UNL     1       3.833   0.182   0.383  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.135   0.299  -0.054  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.704   0.829   0.156  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.347   1.415  -1.495  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.841   0.478  -1.198  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.515  -2.701  -1.444  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.170  -2.923  -0.662  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.954  -3.046   1.455  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.447  -2.294   2.396  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.604  -1.324   2.586  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.133   2.112   1.882  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.047   2.888   0.744  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.302   2.734  -0.150  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.458  -0.836  -2.238  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.087  -0.281  -1.168  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.624  -1.114  -0.516  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.760   1.773  -2.812  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.507   0.174  -2.272  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.841   1.673  -1.379  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.222   2.452  -0.391  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.385   1.027   0.902  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.698   1.217   0.118  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   25
CONECT    7    8    8   23
CONECT    8    9   32
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   33
CONECT   12   13   14   14
CONECT   13   34
CONECT   14   15   20
CONECT   15   16   35   36
CONECT   16   17   17   37
CONECT   17   18   19
CONECT   18   38   39   40
CONECT   19   41   42   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   26   45
CONECT   26   46
END

HMDB0038481
     RDKit          3D
Gancaonin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.7648    0.5578   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.6458   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -0.7368   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -1.8917   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.0045   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.9620    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -1.0914    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -2.2309    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.2709    1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -1.2794    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.4007    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -0.3729    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.4650    2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.8000    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.8928    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    1.7995   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.8930   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.3612   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    1.1366   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9295    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    2.1092   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.1181    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0181    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.9957   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.1816    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.2992   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    0.8294    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4151   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.4778   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -2.7012   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.9235   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -3.0456    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -2.2943    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3240    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.1121    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    2.8879    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.7344   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.8358   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -0.2811   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -1.1141   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.7729   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    0.1742   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    1.6732   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.4523   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.0272    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    1.2173    0.1184 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  3  1  0
 23  7  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

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

Traditional Name

gancaonin A

CAS Registry Number

27762-99-8

SMILES

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

InChI Identifier

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

InChI Key

JQNSUDIGIIGIOL-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
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050225 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038481)

Cellular substructure

Membrane (HMDB: HMDB0038481)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038481)

Source

Exogenous

Food

Food (HMDB: HMDB0038481)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038481)

Not Available

Nutrient (HMDB: HMDB0038481)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 - 217 °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	0.008 g/L	ALOGPS
logP	4.22	ALOGPS
logP	4.95	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	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	38.29 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]+	187.09	30932474
DeepCCS	[M-H]-	184.732	30932474
DeepCCS	[M-2H]-	218.519	30932474
DeepCCS	[M+Na]+	193.747	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin A	COC1=CC=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	4671.2	Standard polar	33892256
Gancaonin A	COC1=CC=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	3107.2	Standard non polar	33892256
Gancaonin A	COC1=CC=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O	3288.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin A,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1	3291.5	Semi standard non polar	33892256
Gancaonin A,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C=C1	3318.9	Semi standard non polar	33892256
Gancaonin A,2TMS,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=C1	3183.1	Semi standard non polar	33892256
Gancaonin A,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	3541.3	Semi standard non polar	33892256
Gancaonin A,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)C=C1	3570.9	Semi standard non polar	33892256
Gancaonin A,2TBDMS,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=C1	3656.7	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1029000000-7ab8f8a309accb152f98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin A GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1001900000-fff0968291e005fe8466	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin A 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gancaonin A 6V, Negative-QTOF	splash10-0udr-0169000000-1d71ef849f4eba93931e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gancaonin A 6V, Positive-QTOF	splash10-0udj-0369000000-57751c3347d6d24a8ac0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gancaonin A 6V, Positive-QTOF	splash10-0udr-0169000000-f4ed1a22e13e4a60890a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gancaonin A 6V, Positive-QTOF	splash10-0udj-0369000000-886bf34ae6fd6d7c959e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 10V, Positive-QTOF	splash10-0udi-0009000000-68e46c4e660d97800616	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 20V, Positive-QTOF	splash10-0fr2-3049000000-401a511a4e882ec64b8a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 40V, Positive-QTOF	splash10-0gb9-9753000000-1db3acf3da3ee01f0e82	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 10V, Negative-QTOF	splash10-0udi-0009000000-52b8ea6617df1cc54259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 20V, Negative-QTOF	splash10-0udi-0019000000-3daff2fea637fd39f22f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 40V, Negative-QTOF	splash10-0a7i-3966000000-468f5cc4ae30b516bf5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 10V, Positive-QTOF	splash10-0002-0092000000-cb188fedd4d79e46d856	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 20V, Positive-QTOF	splash10-0002-0090000000-07a76bc3231c69202825	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 40V, Positive-QTOF	splash10-014l-0190000000-a01de346d14511a2f76f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 10V, Negative-QTOF	splash10-0udi-0009000000-05df88930ebcf3252a3c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 20V, Negative-QTOF	splash10-0uk9-0009000000-20bcae416680ffb57e15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin A 40V, Negative-QTOF	splash10-0006-3395000000-e06628ae65b0f0d05595	2021-09-25	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

FDB017845

KNApSAcK ID

C00009887

Chemspider ID

4476333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317478

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868681

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 A (HMDB0038481)

MOL for HMDB0038481 (Gancaonin A)

3D MOL for HMDB0038481 (Gancaonin A)

3D SDF for HMDB0038481 (Gancaonin A)

3D-SDF for HMDB0038481 (Gancaonin A)

PDB for HMDB0038481 (Gancaonin A)

3D PDB for HMDB0038481 (Gancaonin A)

SMILES for HMDB0038481 (Gancaonin A)

INCHI for HMDB0038481 (Gancaonin A)

Structure for HMDB0038481 (Gancaonin A)

3D Structure for HMDB0038481 (Gancaonin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra