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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:53 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038756

Secondary Accession Numbers

HMDB38756

Metabolite Identification

Common Name

Gancaonin I

Description

Gancaonin I belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Thus, gancaonin I is considered to be a flavonoid. Gancaonin I has been detected, but not quantified in, herbs and spices. This could make gancaonin I a potential biomarker for the consumption of these foods. Gancaonin I is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Gancaonin I.

Structure

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


  Mrv0541 05061310372D          

 26 28  0  0  0  0            999 V2000
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    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
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0038756
     RDKit          3D
Gancaonin I
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4923   -2.8511   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.5962   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.8898   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -1.4240   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.7532   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.0523   -0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.1539   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -0.1464    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.9547    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    1.0272    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    0.0155    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    0.0737    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -1.0585   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -1.1371   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -2.2575   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.8449    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.4599    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    1.0050    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    2.2465    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    3.4617    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    0.3303   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    0.9734   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.4013    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -0.0419    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -0.6082    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.0132   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -3.4820   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -3.3249   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -2.7389   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -2.3881   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.7686    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    1.8828    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    0.5101   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -1.8598   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -2.4515   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.7504    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    4.2776    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    3.6669   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    3.4640   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.9209   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.0670    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3557    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -0.9234    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    0.1036    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -1.5332    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    1.0052   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.1405   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.7678   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 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
 17  5  2  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061310372D          

 26 28  0  0  0  0            999 V2000
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    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
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038756

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C(O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3

> <INCHI_KEY>
DKVBYQAVNNRVNN-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37844014037413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.5056895269999995

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.881439273956564

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432420075664906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7727966291797985

> <JCHEM_POLAR_SURFACE_AREA>
72.06

> <JCHEM_REFRACTIVITY>
101.0438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin I

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038756
     RDKit          3D
Gancaonin I
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4923   -2.8511   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.5962   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.8898   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -1.4240   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.7532   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.0523   -0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.1539   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -0.1464    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.9547    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    1.0272    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    0.0155    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    0.0737    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -1.0585   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -1.1371   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -2.2575   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.8449    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.4599    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    1.0050    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    2.2465    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    3.4617    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    0.3303   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    0.9734   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.4013    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -0.0419    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -0.6082    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.0132   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -3.4820   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -3.3249   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -2.7389   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -2.3881   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.7686    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    1.8828    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    0.5101   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -1.8598   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -2.4515   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.7504    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    4.2776    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    3.6669   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    3.4640   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.9209   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.0670    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3557    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -0.9234    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    0.1036    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -1.5332    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    1.0052   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.1405   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.7678   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 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
 17  5  2  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.713   5.510   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   17                                                       
CONECT   10   16   19                                                       
CONECT   11   18   20                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   22                                                  
CONECT   14    8   17   19                                                  
CONECT   15    7   18   21                                                  
CONECT   16   10   20   21                                                  
CONECT   17    9   14   23                                                  
CONECT   18   11   15   24                                                  
CONECT   19   10   14   26                                                  
CONECT   20   11   16   26                                                  
CONECT   21   15   16   25                                                  
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24    3   18                                                       
CONECT   25    4   21                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038756
HETATM    1  C1  UNL     1      -2.492  -2.851  -1.983  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.706  -1.596  -1.367  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.603  -0.890  -0.885  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.317  -1.424  -1.015  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.797  -0.753  -0.550  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.077  -1.052  -0.561  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.822  -0.154  -0.021  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.275  -0.146   0.143  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.872   0.955   0.770  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.235   1.027   0.957  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.059   0.016   0.532  1.00  0.00           C  
HETATM   12  O3  UNL     1       8.440   0.074   0.714  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.501  -1.059  -0.076  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.117  -1.137  -0.269  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.624  -2.257  -0.894  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.952   0.845   0.391  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.680   0.460   0.055  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.583   1.005   0.192  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.653   2.247   0.817  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.574   3.462   0.095  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.693   0.330  -0.274  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.006   0.973  -0.092  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.824   0.401   0.996  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.039  -0.042   0.821  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.802  -0.608   1.969  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.713   0.013  -0.494  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.943  -3.482  -1.226  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.423  -3.325  -2.314  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.765  -2.739  -2.825  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.242  -2.388  -1.497  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.260   1.769   1.117  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.714   1.883   1.446  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.979   0.510  -0.046  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.120  -1.860  -0.417  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.681  -2.451  -1.097  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.233   1.750   0.884  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.851   4.278   0.791  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.483   3.667  -0.240  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.190   3.464  -0.812  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.540   0.921  -1.071  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.909   2.067   0.117  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.378   0.356   1.981  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.140  -0.923   2.806  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.602   0.104   2.324  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.294  -1.533   1.603  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.549   1.005  -1.010  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.819  -0.141  -0.377  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.270  -0.768  -1.141  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   17   17
CONECT    6    7
CONECT    7    8   16   16
CONECT    8    9    9   14
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   13
CONECT   12   33
CONECT   13   14   14   34
CONECT   14   15
CONECT   15   35
CONECT   16   17   36
CONECT   17   18
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   37   38   39
CONECT   21   22
CONECT   22   23   40   41
CONECT   23   24   24   42
CONECT   24   25   26
CONECT   25   43   44   45
CONECT   26   46   47   48
END

HMDB0038756
     RDKit          3D
Gancaonin I
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4923   -2.8511   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.5962   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.8898   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -1.4240   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.7532   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.0523   -0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.1539   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -0.1464    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.9547    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    1.0272    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    0.0155    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    0.0737    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -1.0585   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -1.1371   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -2.2575   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.8449    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.4599    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    1.0050    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    2.2465    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    3.4617    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    0.3303   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    0.9734   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.4013    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -0.0419    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -0.6082    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.0132   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -3.4820   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -3.3249   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -2.7389   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -2.3881   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.7686    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    1.8828    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    0.5101   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -1.8598   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -2.4515   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.7504    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    4.2776    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    3.6669   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    3.4640   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.9209   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.0670    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3557    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -0.9234    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    0.1036    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -1.5332    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    1.0052   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.1405   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.7678   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 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
 17  5  2  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-4,6-dimethoxy-5-prenylbenzofuran	HMDB
4-[4,6-Dimethoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9ci	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

Traditional Name

gancaonin I

CAS Registry Number

126716-36-7

SMILES

COC1=CC2=C(C=C(O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C

InChI Identifier

InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3

InChI Key

DKVBYQAVNNRVNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Benzofuran
Resorcinol
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:69099 )
1-benzofurans (CHEBI:69099 )
resorcinols (CHEBI:69099 )
Other Flavonoids (LMPK12160046 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038756)

Cellular substructure

Membrane (HMDB: HMDB0038756)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038756)

Source

Exogenous

Food

Food (HMDB: HMDB0038756)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038756)

Not Available

Nutrient (HMDB: HMDB0038756)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 127 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.22 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	0.037 g/L	ALOGPS
logP	4.38	ALOGPS
logP	4.51	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.04 m³·mol⁻¹	ChemAxon
Polarizability	39.38 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
DarkChem	[M+H]+	185.299	31661259
DarkChem	[M-H]-	189.514	31661259
DeepCCS	[M+H]+	186.554	30932474
DeepCCS	[M-H]-	184.196	30932474
DeepCCS	[M-2H]-	218.294	30932474
DeepCCS	[M+Na]+	193.45	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin I	COC1=CC2=C(C=C(O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C	4594.7	Standard polar	33892256
Gancaonin I	COC1=CC2=C(C=C(O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C	3060.5	Standard non polar	33892256
Gancaonin I	COC1=CC2=C(C=C(O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C	3231.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin I,1TMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O)C=C3O[Si](C)(C)C)O2)C(OC)=C1CC=C(C)C	3043.0	Semi standard non polar	33892256
Gancaonin I,1TMS,isomer #2	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C)C=C3O)O2)C(OC)=C1CC=C(C)C	3062.1	Semi standard non polar	33892256
Gancaonin I,2TMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C(OC)=C1CC=C(C)C	3021.5	Semi standard non polar	33892256
Gancaonin I,1TBDMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C(OC)=C1CC=C(C)C	3295.2	Semi standard non polar	33892256
Gancaonin I,1TBDMS,isomer #2	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)O2)C(OC)=C1CC=C(C)C	3316.8	Semi standard non polar	33892256
Gancaonin I,2TBDMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C(OC)=C1CC=C(C)C	3482.0	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 I GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2019000000-502f84cefa6dec995943	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin I GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1010900000-664a5320bb6f6eb70a59	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin I 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 I 10V, Positive-QTOF	splash10-0a4i-0009000000-8c08d7a73ee6164edfed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 20V, Positive-QTOF	splash10-0aor-3029000000-52aacd8da398c839a14c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 40V, Positive-QTOF	splash10-0i00-5292000000-94b01c53b9328504018d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 10V, Negative-QTOF	splash10-0udi-0009000000-d906f72817297163e9cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 20V, Negative-QTOF	splash10-0udi-0019000000-bdb48672d848725c5e0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 40V, Negative-QTOF	splash10-0a4i-2769000000-7e1eeb17f56a47c7dc4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 10V, Positive-QTOF	splash10-0a4j-0049000000-65b0d1c3ecb41ea4b2be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 20V, Positive-QTOF	splash10-0002-0093000000-9aef9c04f225f191da99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 40V, Positive-QTOF	splash10-01di-3393000000-3a0a244f46cd3ba45ac5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 10V, Negative-QTOF	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 20V, Negative-QTOF	splash10-0udi-0029000000-2ba5718739273ebc9cde	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin I 40V, Negative-QTOF	splash10-0pb9-0479000000-d6444a16a8207761fe17	2021-09-24	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

FDB018170

KNApSAcK ID

C00010077

Chemspider ID

421861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480777

PDB ID

Not Available

ChEBI ID

69099

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871011

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 I (HMDB0038756)

MOL for HMDB0038756 (Gancaonin I)

3D MOL for HMDB0038756 (Gancaonin I)

3D SDF for HMDB0038756 (Gancaonin I)

3D-SDF for HMDB0038756 (Gancaonin I)

PDB for HMDB0038756 (Gancaonin I)

3D PDB for HMDB0038756 (Gancaonin I)

SMILES for HMDB0038756 (Gancaonin I)

INCHI for HMDB0038756 (Gancaonin I)

Structure for HMDB0038756 (Gancaonin I)

3D Structure for HMDB0038756 (Gancaonin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra