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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:20:59 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035371

Secondary Accession Numbers

HMDB35371

Metabolite Identification

Common Name

Licoagrochalcone D

Description

Licoagrochalcone D belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. Thus, licoagrochalcone D is considered to be a flavonoid. Licoagrochalcone D has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make licoagrochalcone D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licoagrochalcone D.

Structure

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


  Mrv0541 05061308242D          

 26 28  0  0  0  0            999 V2000
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    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  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0035371
     RDKit          3D
Licoagrochalcone D
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.3333    2.7520    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.8609    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.5022    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -0.1642    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.6076    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.0777    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    0.9166    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    2.1616    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    0.3377   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.1624   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    0.6343   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869   -0.6964   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -1.1654   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -1.4931   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.9905   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.5070    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -2.2077    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.5157    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -0.1701    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    0.3020    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -0.8385    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -0.5905   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.3350   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    0.6393   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -1.7254   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.9802    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    3.0073   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.2650   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    3.6597    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.6712    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.9579   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    2.2119    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    1.2881   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083   -1.4971   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -2.5373   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.6828   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.0356    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -3.2665    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.2610    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    0.4279    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.0313    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2128   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.0988   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.5428   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    0.7736    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    1.5654   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736    0.5816   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -1.5101   -1.7427 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  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 19  3  1  0
 15  9  1  0
 26 18  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
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
M  END


  Mrv0541 05061308242D          

 26 28  0  0  0  0            999 V2000
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    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  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035371

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+

> <INCHI_KEY>
FMKHMNBODOXQLQ-UXBLZVDNSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96416255664698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.378122713333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.296079494409419

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.87286707088796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106436180901161

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
100.11339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoagrochalcone D

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035371
     RDKit          3D
Licoagrochalcone D
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.3333    2.7520    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.8609    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.5022    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -0.1642    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.6076    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.0777    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    0.9166    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    2.1616    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    0.3377   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.1624   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    0.6343   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869   -0.6964   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -1.1654   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -1.4931   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.9905   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.5070    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -2.2077    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.5157    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -0.1701    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    0.3020    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -0.8385    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -0.5905   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.3350   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    0.6393   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -1.7254   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.9802    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    3.0073   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.2650   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    3.6597    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.6712    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.9579   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    2.2119    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    1.2881   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083   -1.4971   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -2.5373   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.6828   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.0356    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -3.2665    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.2610    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    0.4279    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.0313    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2128   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.0988   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.5428   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    0.7736    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    1.5654   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736    0.5816   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -1.5101   -1.7427 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  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 19  3  1  0
 15  9  1  0
 26 18  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
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 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      -0.663   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.877  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.456   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.122  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.877   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    8   13                                                       
CONECT    5    9   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   14                                                       
CONECT    8    4   15                                                       
CONECT    9    5   15                                                       
CONECT   10    6   17                                                       
CONECT   11    7   18                                                       
CONECT   12   16   19                                                       
CONECT   13    4    5   17                                                  
CONECT   14    6    7   20                                                  
CONECT   15    8    9   22                                                  
CONECT   16   12   18   20                                                  
CONECT   17   10   13   23                                                  
CONECT   18   11   16   26                                                  
CONECT   19   12   21   26                                                  
CONECT   20   14   16   25                                                  
CONECT   21    1    2   19   24                                             
CONECT   22   15                                                            
CONECT   23   17                                                            
CONECT   24   21                                                            
CONECT   25    3   20                                                       
CONECT   26   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0035371
HETATM    1  C1  UNL     1      -1.333   2.752   0.068  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.143   1.861   1.150  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.141   0.502   0.867  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.049  -0.164   0.543  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.280   0.608   0.512  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.478   0.078   0.215  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.662   0.917   0.205  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.582   2.162   0.477  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.959   0.338  -0.117  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.080   1.162  -0.120  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.304   0.634  -0.420  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.487  -0.696  -0.726  1.00  0.00           C  
HETATM   13  O3  UNL     1       8.770  -1.165  -1.024  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.384  -1.493  -0.721  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.112  -0.990  -0.418  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.006  -1.507   0.270  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.209  -2.208   0.313  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.360  -1.516   0.636  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.333  -0.170   0.913  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.716   0.302   1.228  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.553  -0.838   0.693  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.051  -0.590  -0.702  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.855  -0.335  -1.598  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.902   0.639  -0.690  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.752  -1.725  -1.104  1.00  0.00           O  
HETATM   26  O5  UNL     1      -3.686  -1.980   0.746  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.404   3.007  -0.048  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.020   2.265  -0.885  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.700   3.660   0.164  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.303   1.671   0.730  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.550  -0.958  -0.012  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.930   2.212   0.122  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.191   1.288  -0.423  1.00  0.00           H  
HETATM   34  H8  UNL     1       9.308  -1.497  -0.226  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.468  -2.537  -0.951  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.264  -1.683  -0.430  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.908  -2.036   0.019  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.193  -3.267   0.090  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.940   1.261   0.722  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.820   0.428   2.325  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.357  -1.031   1.416  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.182  -1.213  -1.668  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.250  -0.099  -2.624  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.318   0.543  -1.240  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.395   0.774   0.315  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.308   1.565  -0.857  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.674   0.582  -1.484  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.477  -1.510  -1.743  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   16
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8    9
CONECT    9   10   10   15
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   15   35
CONECT   15   36
CONECT   16   17   17   37
CONECT   17   18   38
CONECT   18   19   19   26
CONECT   19   20
CONECT   20   21   39   40
CONECT   21   22   26   41
CONECT   22   23   24   25
CONECT   23   42   43   44
CONECT   24   45   46   47
CONECT   25   48
END

HMDB0035371
     RDKit          3D
Licoagrochalcone D
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.3333    2.7520    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.8609    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.5022    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -0.1642    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.6076    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.0777    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    0.9166    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    2.1616    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    0.3377   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.1624   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    0.6343   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869   -0.6964   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -1.1654   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -1.4931   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.9905   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.5070    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -2.2077    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.5157    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -0.1701    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    0.3020    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -0.8385    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -0.5905   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.3350   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    0.6393   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -1.7254   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.9802    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    3.0073   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.2650   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    3.6597    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.6712    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.9579   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    2.2119    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    1.2881   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083   -1.4971   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -2.5373   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.6828   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.0356    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -3.2665    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.2610    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    0.4279    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.0313    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2128   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.0988   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.5428   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    0.7736    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    1.5654   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736    0.5816   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -1.5101   -1.7427 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  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 19  3  1  0
 15  9  1  0
 26 18  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
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5''-(2-Hydroxyisopropyl)-4'',5''-dihydrofurano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

(2E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

Traditional Name

licoagrochalcone D

CAS Registry Number

Not Available

SMILES

COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(O2)C(C)(C)O

InChI Identifier

InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+

InChI Key

FMKHMNBODOXQLQ-UXBLZVDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Furanochalcones

Alternative Parents

Substituents

Furanochalcone
Retrochalcone
Coumaran
Anisole
Benzoyl
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120422 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035371)

Cellular substructure

Membrane (HMDB: HMDB0035371)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035371)

Source

Exogenous

Food

Food (HMDB: HMDB0035371)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0035371)

Not Available

Nutrient (HMDB: HMDB0035371)

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	0.0066 g/L	ALOGPS
logP	3.48	ALOGPS
logP	3.38	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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]+	189.067	30932474
DeepCCS	[M-H]-	186.709	30932474
DeepCCS	[M-2H]-	220.621	30932474
DeepCCS	[M+Na]+	195.765	30932474
AllCCS	[M+H]+	188.3	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoagrochalcone D	COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(O2)C(C)(C)O	4915.7	Standard polar	33892256
Licoagrochalcone D	COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(O2)C(C)(C)O	3051.5	Standard non polar	33892256
Licoagrochalcone D	COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(O2)C(C)(C)O	3365.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoagrochalcone D,1TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C=C2)C=CC2=C1CC(C(C)(C)O)O2	3261.6	Semi standard non polar	33892256
Licoagrochalcone D,1TMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(C(C)(C)O[Si](C)(C)C)O2	3255.2	Semi standard non polar	33892256
Licoagrochalcone D,2TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C=C2)C=CC2=C1CC(C(C)(C)O[Si](C)(C)C)O2	3275.0	Semi standard non polar	33892256
Licoagrochalcone D,1TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=CC2=C1CC(C(C)(C)O)O2	3513.1	Semi standard non polar	33892256
Licoagrochalcone D,1TBDMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O2	3523.7	Semi standard non polar	33892256
Licoagrochalcone D,2TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=CC2=C1CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O2	3761.2	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9236000000-3ef1a8bead591659b01b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrochalcone D GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3903800000-711fa36c9a9a92e6bf9b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrochalcone D 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 D 10V, Positive-QTOF	splash10-0a4r-0029000000-996b8f7d12c7307054ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 20V, Positive-QTOF	splash10-05g0-2649000000-fdd4ee11c3f2e4b1ab60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 40V, Positive-QTOF	splash10-03k9-1950000000-413d184a10c637b73650	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 10V, Negative-QTOF	splash10-0udi-0119000000-e58f5e7318ba42baf6ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 20V, Negative-QTOF	splash10-0udr-1149000000-fa7d68995b3a17d59e23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 40V, Negative-QTOF	splash10-0gbc-2693000000-6ea679d9b4b477d09692	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 10V, Positive-QTOF	splash10-0a4i-0009000000-66f9d50b01f2da8a6192	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 20V, Positive-QTOF	splash10-0aor-2396000000-0cac03662a95739eb876	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 40V, Positive-QTOF	splash10-0fkc-6935000000-f64acbe8f859c1caa45a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 10V, Negative-QTOF	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 20V, Negative-QTOF	splash10-0udi-1139000000-4109779f1d422ec02552	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrochalcone D 40V, Negative-QTOF	splash10-0udl-8259000000-8040f4dd2e91b9bd9253	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014045

KNApSAcK ID

C00014470

Chemspider ID

4477418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318991

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 D (HMDB0035371)

MOL for HMDB0035371 (Licoagrochalcone D)

3D MOL for HMDB0035371 (Licoagrochalcone D)

3D SDF for HMDB0035371 (Licoagrochalcone D)

3D-SDF for HMDB0035371 (Licoagrochalcone D)

PDB for HMDB0035371 (Licoagrochalcone D)

3D PDB for HMDB0035371 (Licoagrochalcone D)

SMILES for HMDB0035371 (Licoagrochalcone D)

INCHI for HMDB0035371 (Licoagrochalcone D)

Structure for HMDB0035371 (Licoagrochalcone D)

3D Structure for HMDB0035371 (Licoagrochalcone D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra