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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:36 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038395

Secondary Accession Numbers

HMDB38395

Metabolite Identification

Common Name

Gancaonin C

Description

Gancaonin C belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, gancaonin C is considered to be a flavonoid. Gancaonin C has been detected, but not quantified in, herbs and spices. This could make gancaonin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin C.

Structure

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


  Mrv0541 05061310252D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    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
    0.0000   -1.6500    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
    0.7145   -1.2375    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
    1.4289    0.8250    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
    1.4289    2.4750    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
    2.8579    2.4750    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
   -0.7145   -1.2375    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
    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0038395
     RDKit          3D
Gancaonin C
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.3102    0.1209   -3.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.6201   -2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.6115   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    2.2148   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    2.1225   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    3.0287    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    4.0008    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.9640    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    2.0196    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.9809    3.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    1.1337    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.1836    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.1347    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7189    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.7163    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.4108    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -2.3632    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -3.6848    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -4.6549    1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -4.0068    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -3.0552    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.6295   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.2933   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.1671   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -0.0390   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    0.1003   -3.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.7158   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    0.9138   -4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.3439   -2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.9871   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.6586   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    3.2738   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    4.1278   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.6806    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    2.6369    4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.3562    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -2.0699    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -5.1511    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -5.0466    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -3.2970   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.3446   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.1067   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    0.4867   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.7506   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 24  5  1  0
 24 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061310252D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    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
    0.0000   -1.6500    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
    0.7145   -1.2375    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
    1.4289    0.8250    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
    1.4289    2.4750    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
    2.8579    2.4750    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
   -0.7145   -1.2375    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
    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038395

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17(24)18-19(25)15(10-26-20(14)18)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+

> <INCHI_KEY>
MEADLGUPYQNUNF-BIIKFXOESA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06786775823056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.5246682323333323

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.783766646173241

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.422268407294054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725816569386917

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.70039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038395
     RDKit          3D
Gancaonin C
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.3102    0.1209   -3.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.6201   -2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.6115   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    2.2148   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    2.1225   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    3.0287    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    4.0008    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.9640    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    2.0196    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.9809    3.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    1.1337    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.1836    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.1347    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7189    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.7163    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.4108    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -2.3632    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -3.6848    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -4.6549    1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -4.0068    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -3.0552    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.6295   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.2933   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.1671   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -0.0390   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    0.1003   -3.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.7158   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    0.9138   -4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.3439   -2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.9871   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.6586   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    3.2738   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    4.1278   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.6806    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    2.6369    4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.3562    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -2.0699    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -5.1511    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -5.0466    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -3.2970   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.3446   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.1067   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    0.4867   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.7506   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 24  5  1  0
 24 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    7   11                                                       
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7    2   14                                                       
CONECT    8   16   17                                                       
CONECT    9   11   21                                                       
CONECT   10   15   26                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    4   15                                                  
CONECT   13    5    6   22                                                  
CONECT   14    7   16   20                                                  
CONECT   15   10   12   19                                                  
CONECT   16    8   14   23                                                  
CONECT   17    8   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   15   18   25                                                  
CONECT   20   14   18   26                                                  
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26   10   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038395
HETATM    1  C1  UNL     1       2.310   0.121  -3.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.300   0.620  -2.531  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.985   1.612  -1.726  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.631   2.215  -1.812  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.015   2.123  -0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.416   3.029   0.549  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.347   4.001   0.279  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.875   2.964   1.833  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.048   2.020   2.139  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.570   1.981   3.435  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.436   1.134   1.161  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.360   0.184   1.456  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.849   0.135   2.640  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.772  -0.719   0.504  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.762  -1.716   0.882  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.891  -1.411   1.613  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.824  -2.363   1.967  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.675  -3.685   1.605  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.612  -4.655   1.959  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.550  -4.007   0.874  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.617  -3.055   0.520  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.220  -0.629  -0.754  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.330   0.293  -1.020  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.082   1.167  -0.134  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.654  -0.039  -2.500  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.268   0.100  -3.743  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.739  -0.716  -4.129  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.887   0.914  -4.154  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.478  -0.344  -2.946  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.717   1.987  -0.996  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.975   1.659  -2.503  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.645   3.274  -2.081  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.778   4.128  -0.602  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.206   3.681   2.578  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.283   2.637   4.146  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.014  -0.356   1.904  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.699  -2.070   2.546  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.481  -5.151   2.854  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.437  -5.047   0.592  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.738  -3.297  -0.050  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.539  -1.345  -1.529  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.541  -1.107  -2.202  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.235   0.487  -1.718  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.622  -0.751  -4.094  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   25
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6    6   24
CONECT    6    7    8
CONECT    7   33
CONECT    8    9    9   34
CONECT    9   10   11
CONECT   10   35
CONECT   11   12   24   24
CONECT   12   13   13   14
CONECT   14   15   22   22
CONECT   15   16   16   21
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   20
CONECT   19   38
CONECT   20   21   21   39
CONECT   21   40
CONECT   22   23   41
CONECT   23   24
CONECT   25   26   42   43
CONECT   26   44
END

HMDB0038395
     RDKit          3D
Gancaonin C
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.3102    0.1209   -3.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.6201   -2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.6115   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    2.2148   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    2.1225   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    3.0287    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    4.0008    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.9640    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    2.0196    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.9809    3.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    1.1337    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.1836    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.1347    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7189    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.7163    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.4108    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -2.3632    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -3.6848    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -4.6549    1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -4.0068    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -3.0552    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.6295   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.2933   -1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.1671   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -0.0390   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    0.1003   -3.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.7158   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    0.9138   -4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.3439   -2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.9871   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.6586   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    3.2738   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    4.1278   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.6806    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    2.6369    4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.3562    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -2.0699    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -5.1511    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -5.0466    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -3.2970   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.3446   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.1067   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    0.4867   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.7506   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 24  5  1  0
 24 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',5,7-Trihydroxy-8-(4-hydroxyprenyl)isoflavone	HMDB
5,7,4'-Trihydroxy-8-(4-hydroxyprenyl)isoflavone	HMDB
5,7-Dihydroxy-8-(4-hydroxy-3-methyl-2-butenyl)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

gancaonin C

CAS Registry Number

124596-87-8

SMILES

C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17(24)18-19(25)15(10-26-20(14)18)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+

InChI Key

MEADLGUPYQNUNF-BIIKFXOESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050197 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038395)

Cellular substructure

Membrane (HMDB: HMDB0038395)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038395)

Source

Exogenous

Food

Food (HMDB: HMDB0038395)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038395)

Not Available

Nutrient (HMDB: HMDB0038395)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	46.56 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	0.015 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.7 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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]+	191.517	30932474
DeepCCS	[M-H]-	188.938	30932474
DeepCCS	[M-2H]-	223.45	30932474
DeepCCS	[M+Na]+	198.93	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin C	C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	5043.3	Standard polar	33892256
Gancaonin C	C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	3385.6	Standard non polar	33892256
Gancaonin C	C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	3624.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin C,1TMS,isomer #1	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C	3589.1	Semi standard non polar	33892256
Gancaonin C,1TMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO	3539.6	Semi standard non polar	33892256
Gancaonin C,1TMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO	3551.4	Semi standard non polar	33892256
Gancaonin C,1TMS,isomer #4	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO	3529.4	Semi standard non polar	33892256
Gancaonin C,2TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C	3455.1	Semi standard non polar	33892256
Gancaonin C,2TMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C	3458.2	Semi standard non polar	33892256
Gancaonin C,2TMS,isomer #3	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO[Si](C)(C)C	3447.0	Semi standard non polar	33892256
Gancaonin C,2TMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO	3442.9	Semi standard non polar	33892256
Gancaonin C,2TMS,isomer #5	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO	3421.5	Semi standard non polar	33892256
Gancaonin C,2TMS,isomer #6	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO	3404.3	Semi standard non polar	33892256
Gancaonin C,3TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C	3334.8	Semi standard non polar	33892256
Gancaonin C,3TMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO[Si](C)(C)C	3331.8	Semi standard non polar	33892256
Gancaonin C,3TMS,isomer #3	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO[Si](C)(C)C	3328.1	Semi standard non polar	33892256
Gancaonin C,3TMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO	3346.4	Semi standard non polar	33892256
Gancaonin C,4TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)CO[Si](C)(C)C	3340.6	Semi standard non polar	33892256
Gancaonin C,1TBDMS,isomer #1	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	3874.2	Semi standard non polar	33892256
Gancaonin C,1TBDMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO	3811.3	Semi standard non polar	33892256
Gancaonin C,1TBDMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO	3819.3	Semi standard non polar	33892256
Gancaonin C,1TBDMS,isomer #4	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO	3795.2	Semi standard non polar	33892256
Gancaonin C,2TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4002.0	Semi standard non polar	33892256
Gancaonin C,2TBDMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4008.4	Semi standard non polar	33892256
Gancaonin C,2TBDMS,isomer #3	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4006.6	Semi standard non polar	33892256
Gancaonin C,2TBDMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO	3950.3	Semi standard non polar	33892256
Gancaonin C,2TBDMS,isomer #5	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO	3948.4	Semi standard non polar	33892256
Gancaonin C,2TBDMS,isomer #6	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO	3937.5	Semi standard non polar	33892256
Gancaonin C,3TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4068.1	Semi standard non polar	33892256
Gancaonin C,3TBDMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4103.2	Semi standard non polar	33892256
Gancaonin C,3TBDMS,isomer #3	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4113.7	Semi standard non polar	33892256
Gancaonin C,3TBDMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO	4066.8	Semi standard non polar	33892256
Gancaonin C,4TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O)CO[Si](C)(C)C(C)(C)C	4260.4	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-00g0-0129000000-a994afdf666caefb3fb3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin C GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1000049000-01447d646af1b4f9824f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin C 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 C 10V, Positive-QTOF	splash10-052r-1019000000-78071afca389dee70a34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 20V, Positive-QTOF	splash10-00kr-5049000000-fce241742378cc09b228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 40V, Positive-QTOF	splash10-106u-9132000000-b1b944bb27082611d879	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 10V, Negative-QTOF	splash10-0udi-0009000000-cfedfd65e9c2273075c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 20V, Negative-QTOF	splash10-0udr-1029000000-2132ae7030a132f83efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 40V, Negative-QTOF	splash10-0006-9654000000-82fd78131f5acc0df155	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 10V, Positive-QTOF	splash10-053r-0089000000-b40838ed414ef91b2ca8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 20V, Positive-QTOF	splash10-001i-0091000000-86fe2b6d10d33233fee6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 40V, Positive-QTOF	splash10-00l5-1291000000-4a59af8a780b9db97722	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 10V, Negative-QTOF	splash10-0f79-0009000000-2686b4e6124bd3f363bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 20V, Negative-QTOF	splash10-00di-0019000000-80fb6953cd4f4d9086b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin C 40V, Negative-QTOF	splash10-0a4i-0593000000-08c76ad2b1ec5fbd1f14	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

FDB017746

KNApSAcK ID

C00009902

Chemspider ID

4953490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450959

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867951

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 C (HMDB0038395)

MOL for HMDB0038395 (Gancaonin C)

3D MOL for HMDB0038395 (Gancaonin C)

3D SDF for HMDB0038395 (Gancaonin C)

3D-SDF for HMDB0038395 (Gancaonin C)

PDB for HMDB0038395 (Gancaonin C)

3D PDB for HMDB0038395 (Gancaonin C)

SMILES for HMDB0038395 (Gancaonin C)

INCHI for HMDB0038395 (Gancaonin C)

Structure for HMDB0038395 (Gancaonin C)

3D Structure for HMDB0038395 (Gancaonin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra