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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:24:26 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035428

Secondary Accession Numbers

HMDB35428

Metabolite Identification

Common Name

Licoagrochalcone C

Description

Licoagrochalcone C belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Thus, licoagrochalcone C is considered to be a flavonoid. Licoagrochalcone C has been detected, but not quantified in, several different foods, such as green tea, herbs and spices, black tea, herbal tea, and teas (Camellia sinensis). This could make licoagrochalcone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licoagrochalcone C.

Structure

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

  Mrv0541 05061308262D          

 26 27  0  0  0  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.7145    4.5375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0035428
     RDKit          3D
Licoagrochalcone C
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.0016    2.4153   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    1.3334   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.0210   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.6678   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.2088   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    0.8730    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.3312    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    2.4101    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7381    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    1.0276    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039    0.5878    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388   -0.1387    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1486   -0.5442    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -0.4312   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -1.1532   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.0240   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.0036   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -2.5693   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.8257   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -2.4201   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.5292   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.3050   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.4940    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    0.1173    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.4866   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    0.2953    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    2.9302   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    3.1524   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.0807   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.8938   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.4852    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.5908    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.8231    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8863   -0.3547    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048   -1.4997   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.1765   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -2.5884   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.6101   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3836   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.1365   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3386   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    0.9351    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -1.4799   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.5278    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.2537   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    1.3912    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -0.0846    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.2401    2.8853 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 16  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 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 05061308262D          

 26 27  0  0  0  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.7145    4.5375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035428

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+

> <INCHI_KEY>
RDYZHQQZLIBKBP-WEVVVXLNSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.027219392073285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.550525077666666

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.965544324253333

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.93237061550191

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862064539575966

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
103.52569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoagrochalcone C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035428
     RDKit          3D
Licoagrochalcone C
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.0016    2.4153   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    1.3334   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.0210   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.6678   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.2088   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    0.8730    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.3312    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    2.4101    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7381    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    1.0276    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039    0.5878    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388   -0.1387    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1486   -0.5442    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -0.4312   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -1.1532   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.0240   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.0036   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -2.5693   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.8257   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -2.4201   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.5292   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.3050   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.4940    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    0.1173    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.4866   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    0.2953    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    2.9302   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    3.1524   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.0807   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.8938   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.4852    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.5908    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.8231    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8863   -0.3547    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048   -1.4997   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.1765   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -2.5884   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.6101   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3836   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.1365   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3386   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    0.9351    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -1.4799   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.5278    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.2537   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    1.3912    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -0.0846    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.2401    2.8853 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 16  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 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      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   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       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   26                                                            
CONECT    4    8   13                                                       
CONECT    5    9   14                                                       
CONECT    6   10   14                                                       
CONECT    7   11   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   19                                                       
CONECT   12   15   20                                                       
CONECT   13    1    2    4                                                  
CONECT   14    5    6   21                                                  
CONECT   15    7   12   17                                                  
CONECT   16    8   18   21                                                  
CONECT   17    9   15   22                                                  
CONECT   18   10   16   23                                                  
CONECT   19   11   20   24                                                  
CONECT   20   12   19   25                                                  
CONECT   21   14   16   26                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26    3   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0035428
HETATM    1  C1  UNL     1       1.002   2.415  -1.120  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.114   1.333  -0.197  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.056   0.021  -0.590  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.101  -0.668  -0.599  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.398  -0.209  -0.136  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.644   0.873   0.528  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.934   1.331   0.974  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.930   2.410   1.742  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.205   0.738   0.672  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.230   1.028   1.604  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.504   0.588   1.375  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.839  -0.139   0.253  1.00  0.00           C  
HETATM   13  O3  UNL     1      -8.149  -0.544   0.101  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.870  -0.431  -0.665  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.188  -1.153  -1.786  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.570   0.024  -0.422  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.009  -2.004  -1.041  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.182  -2.569  -1.435  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.336  -1.826  -1.406  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.549  -2.420  -1.813  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.281  -0.529  -0.984  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.510   0.305  -0.945  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.007   0.494   0.443  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.235   0.117   0.744  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.121  -0.487  -0.276  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.753   0.295   2.128  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.033   2.930  -0.953  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.803   3.152  -0.906  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.027   2.081  -2.160  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.270  -0.894  -0.325  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.748   1.485   0.803  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.991   1.591   2.488  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.282   0.823   2.110  1.00  0.00           H  
HETATM   34  H8  UNL     1      -8.886  -0.355   0.742  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.105  -1.500  -2.003  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.872  -0.176  -1.204  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.908  -2.588  -1.065  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.210  -3.610  -1.772  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.556  -3.384  -2.120  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.278  -0.137  -1.583  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.321   1.339  -1.353  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.389   0.935   1.224  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.809  -1.480  -0.619  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.175  -0.528   0.134  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.204   0.254  -1.112  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.762   1.391   2.396  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.782  -0.085   2.204  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.137  -0.240   2.885  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   17
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8    9
CONECT    9   10   10   16
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   16   16
CONECT   15   35
CONECT   16   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   21   21
CONECT   20   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

HMDB0035428
     RDKit          3D
Licoagrochalcone C
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.0016    2.4153   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    1.3334   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.0210   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.6678   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.2088   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    0.8730    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.3312    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    2.4101    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7381    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    1.0276    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039    0.5878    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388   -0.1387    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1486   -0.5442    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -0.4312   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -1.1532   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.0240   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.0036   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -2.5693   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.8257   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -2.4201   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.5292   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.3050   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.4940    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    0.1173    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.4866   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    0.2953    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    2.9302   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    3.1524   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.0807   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.8938   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.4852    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.5908    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.8231    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8863   -0.3547    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048   -1.4997   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.1765   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -2.5884   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.6101   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3836   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.1365   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3386   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    0.9351    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -1.4799   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.5278    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.2537   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    1.3912    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -0.0846    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.2401    2.8853 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 16  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 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
3',4,4'-Trihydroxy-2-methoxy-3-prenylchalcone	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

(2E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

Traditional Name

licoagrochalcone C

CAS Registry Number

Not Available

SMILES

COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+

InChI Key

RDYZHQQZLIBKBP-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retrochalcones

Alternative Parents

Substituents

Retrochalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Catechol
Methoxybenzene
Phenol ether
Aryl ketone
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120426 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035428)
Cell membrane (HMDB: HMDB0035428)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035428)

Source

Exogenous

Exogenous (HMDB: HMDB0035428)

Food

Food (HMDB: HMDB0035428)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035428)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035428)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	3.98	ALOGPS
logP	4.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.53 m³·mol⁻¹	ChemAxon
Polarizability	39.03 Å³	ChemAxon
Number of Rings	2	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]+	186.518	30932474
DeepCCS	[M-H]-	184.16	30932474
DeepCCS	[M-2H]-	218.359	30932474
DeepCCS	[M+Na]+	193.459	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.4	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.5	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoagrochalcone C	COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C	4985.0	Standard polar	33892256
Licoagrochalcone C	COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C	3190.1	Standard non polar	33892256
Licoagrochalcone C	COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C	3400.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoagrochalcone C,1TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=CC(O)=C1CC=C(C)C	3273.7	Semi standard non polar	33892256
Licoagrochalcone C,1TMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=CC(O)=C1CC=C(C)C	3318.5	Semi standard non polar	33892256
Licoagrochalcone C,1TMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O[Si](C)(C)C)=C1CC=C(C)C	3287.9	Semi standard non polar	33892256
Licoagrochalcone C,2TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=CC(O)=C1CC=C(C)C	3206.3	Semi standard non polar	33892256
Licoagrochalcone C,2TMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=CC(O[Si](C)(C)C)=C1CC=C(C)C	3188.6	Semi standard non polar	33892256
Licoagrochalcone C,2TMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=CC(O[Si](C)(C)C)=C1CC=C(C)C	3224.0	Semi standard non polar	33892256
Licoagrochalcone C,3TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=CC(O[Si](C)(C)C)=C1CC=C(C)C	3190.8	Semi standard non polar	33892256
Licoagrochalcone C,1TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O)=C1CC=C(C)C	3563.3	Semi standard non polar	33892256
Licoagrochalcone C,1TBDMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=CC(O)=C1CC=C(C)C	3604.7	Semi standard non polar	33892256
Licoagrochalcone C,1TBDMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3580.9	Semi standard non polar	33892256
Licoagrochalcone C,2TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O)=C1CC=C(C)C	3727.1	Semi standard non polar	33892256
Licoagrochalcone C,2TBDMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3717.3	Semi standard non polar	33892256
Licoagrochalcone C,2TBDMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3762.3	Semi standard non polar	33892256
Licoagrochalcone C,3TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3854.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrochalcone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2449000000-57f889cceea7cbfcdf79	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrochalcone C GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1010290000-0cf061a260c2c9cb20f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrochalcone 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 - Licoagrochalcone C 10V, Positive-QTOF	splash10-0a4i-0239000000-d2b608519c4042e5b9ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 20V, Positive-QTOF	splash10-0ktr-2975000000-51861c5225c05373a096	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 40V, Positive-QTOF	splash10-1009-5911000000-b2228a505c67ce09f2d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 10V, Negative-QTOF	splash10-0udi-0119000000-895dc18f65ea5cac894c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 20V, Negative-QTOF	splash10-0udr-0339000000-20c18365ed413a19760e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 40V, Negative-QTOF	splash10-052r-1943000000-571d56a44f7c44967c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 10V, Positive-QTOF	splash10-0a4i-0159000000-6bfe42fee24c58d44113	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 20V, Positive-QTOF	splash10-052k-0593000000-b6ebe7bd7d60dbab4b24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 40V, Positive-QTOF	splash10-053l-9640000000-51fd8db4a78162899082	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 10V, Negative-QTOF	splash10-0udi-0009000000-643054a146279b7abc6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 20V, Negative-QTOF	splash10-0g4r-0279000000-a7f22f9eb0effe40bb3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone C 40V, Negative-QTOF	splash10-0gb9-2195000000-b1f53008848f5c572790	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014108

KNApSAcK ID

C00014487

Chemspider ID

4477417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318990

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Licoagrochalcone C (HMDB0035428)

MOL for HMDB0035428 (Licoagrochalcone C)

3D MOL for HMDB0035428 (Licoagrochalcone C)

3D SDF for HMDB0035428 (Licoagrochalcone C)

3D-SDF for HMDB0035428 (Licoagrochalcone C)

PDB for HMDB0035428 (Licoagrochalcone C)

3D PDB for HMDB0035428 (Licoagrochalcone C)

SMILES for HMDB0035428 (Licoagrochalcone C)

INCHI for HMDB0035428 (Licoagrochalcone C)

Structure for HMDB0035428 (Licoagrochalcone C)

3D Structure for HMDB0035428 (Licoagrochalcone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra