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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:49 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038755

Secondary Accession Numbers

HMDB38755

Metabolite Identification

Common Name

Licocoumarone

Description

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

Structure

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

HMDB0038755
     RDKit          3D
Licocoumarone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.0882   -2.2908   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -0.9420   -1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    0.0723   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.8295   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.6137   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.5054   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -0.3315    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -1.5008    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.0081    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.8307    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.6052    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.0958    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.3234    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.3519    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    0.4361    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.2382    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    1.0436    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.9286    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.0468    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -0.1630    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -0.8696   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.7302   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.5792   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.2372   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.3262   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.4455   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.6257   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.9309   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    1.5444   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    0.3651   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.4891   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.4700    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -1.4976    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -2.4623    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7918    0.9341    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    1.3809   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    1.7358    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    3.3406    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.8673    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.8134    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    1.5915    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -0.7839    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.6327   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.2821   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -1.0414   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25  3  1  0
 25 13  2  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
M  END

  Mrv0541 05061310372D          

 25 27  0  0  0  0            999 V2000
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038755

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3

> <INCHI_KEY>
CNPMAFLUEHEXRE-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.415243190087075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.359795471

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65064274069028

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.036211570309428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7561658739516575

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
96.56150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licocoumarone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038755
     RDKit          3D
Licocoumarone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.0882   -2.2908   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -0.9420   -1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    0.0723   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.8295   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.6137   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.5054   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -0.3315    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -1.5008    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.0081    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.8307    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.6052    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.0958    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.3234    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.3519    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    0.4361    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.2382    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    1.0436    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.9286    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.0468    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -0.1630    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -0.8696   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.7302   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.5792   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.2372   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.3262   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.4455   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.6257   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.9309   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    1.5444   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    0.3651   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.4891   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.4700    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -1.4976    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -2.4623    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7918    0.9341    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    1.3809   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    1.7358    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    3.3406    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.8673    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.8134    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    1.5915    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -0.7839    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.6327   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.2821   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -1.0414   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25  3  1  0
 25 13  2  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.713   5.510   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   24                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   13                                                       
CONECT    8   12   16                                                       
CONECT    9   15   18                                                       
CONECT   10   17   19                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   21                                                  
CONECT   13    7   16   18                                                  
CONECT   14    6   17   20                                                  
CONECT   15    9   19   20                                                  
CONECT   16    8   13   22                                                  
CONECT   17   10   14   23                                                  
CONECT   18    9   13   25                                                  
CONECT   19   10   15   25                                                  
CONECT   20   14   15   24                                                  
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    3   20                                                       
CONECT   25   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0038755
HETATM    1  C1  UNL     1      -1.088  -2.291  -1.538  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.890  -0.942  -1.884  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.792   0.072  -0.970  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.866   0.830  -0.536  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.251   0.614  -1.016  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.957  -0.505  -0.354  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.113  -0.332   0.295  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.758  -1.501   0.932  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.736   1.008   0.357  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.602   1.831   0.399  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.641   2.605   0.857  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.352   2.096   0.899  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.695   1.323   0.445  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.951   1.352   0.739  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.639   0.436   0.083  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.075   0.238   0.217  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.808   1.044   1.062  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.168   0.929   1.253  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.861  -0.047   0.565  1.00  0.00           C  
HETATM   20  O4  UNL     1       8.235  -0.163   0.757  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.151  -0.870  -0.290  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.779  -0.730  -0.463  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.123  -1.579  -1.329  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.740  -0.237  -0.700  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.488   0.326  -0.474  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.091  -2.445  -0.432  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.056  -2.626  -1.938  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.303  -2.931  -2.007  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.853   1.544  -0.866  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.177   0.365  -2.108  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.514  -1.489  -0.405  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.649  -1.470   2.019  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.850  -1.498   0.665  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.354  -2.462   0.544  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.792   0.934   0.758  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.865   1.381  -0.689  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.224   1.736   0.983  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.545   3.341   1.522  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.143   2.867   1.620  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.279   1.813   1.608  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.682   1.592   1.932  1.00  0.00           H  
HETATM   42  H17 UNL     1       8.526  -0.784   1.500  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.711  -1.633  -0.824  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.651  -2.282  -1.817  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.899  -1.041  -1.371  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   10
CONECT    5    6   29   30
CONECT    6    7    7   31
CONECT    7    8    9
CONECT    8   32   33   34
CONECT    9   35   36   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   13   39
CONECT   13   14   25   25
CONECT   14   15
CONECT   15   16   24   24
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   44
CONECT   24   25   45
END

HMDB0038755
     RDKit          3D
Licocoumarone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.0882   -2.2908   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -0.9420   -1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    0.0723   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.8295   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.6137   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.5054   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -0.3315    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -1.5008    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.0081    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.8307    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.6052    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.0958    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.3234    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.3519    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    0.4361    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.2382    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    1.0436    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.9286    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.0468    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -0.1630    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -0.8696   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.7302   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.5792   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.2372   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.3262   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.4455   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.6257   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.9309   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    1.5444   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    0.3651   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.4891   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.4700    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -1.4976    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -2.4623    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7918    0.9341    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    1.3809   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    1.7358    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    3.3406    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.8673    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.8134    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    1.5915    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -0.7839    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.6327   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.2821   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -1.0414   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25  3  1  0
 25 13  2  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2',4'-Dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran	ChEBI
2-(3,4-Dihydroxyphenyl)-6-hydroxy-4-methoxy-5-prenylbenzofuran	HMDB
4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9ci	HMDB
Benzyl(2-hydroxyethyl)dimethylammonium hydroxide	HMDB
Benzyl(2-hydroxyethyl)dimethylammonium, hydroxide	HMDB

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

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

Traditional Name

licocoumarone

CAS Registry Number

118524-14-4

SMILES

COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3

InChI Key

CNPMAFLUEHEXRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:69098 )
1-benzofurans (CHEBI:69098 )
resorcinols (CHEBI:69098 )
Other Flavonoids (LMPK12160045 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038755)
Cell membrane (HMDB: HMDB0038755)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038755)

Source

Exogenous

Exogenous (HMDB: HMDB0038755)

Food

Food (HMDB: HMDB0038755)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038755)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038755)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.81 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	0.081 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.56 m³·mol⁻¹	ChemAxon
Polarizability	37.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.454	31661259
DarkChem	[M-H]-	186.948	31661259
DeepCCS	[M+H]+	186.891	30932474
DeepCCS	[M-H]-	184.534	30932474
DeepCCS	[M-2H]-	218.798	30932474
DeepCCS	[M+Na]+	194.957	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.4	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	181.4	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licocoumarone	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1	4836.5	Standard polar	33892256
Licocoumarone	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1	3048.2	Standard non polar	33892256
Licocoumarone	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1	3260.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licocoumarone,1TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C=C(C1=CC=C(O)C=C1O)O2	3112.1	Semi standard non polar	33892256
Licocoumarone,1TMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C)O2	3093.7	Semi standard non polar	33892256
Licocoumarone,1TMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O)O2	3114.2	Semi standard non polar	33892256
Licocoumarone,2TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O)O2	3008.8	Semi standard non polar	33892256
Licocoumarone,2TMS,isomer #2	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C)O2	3000.2	Semi standard non polar	33892256
Licocoumarone,2TMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)O2	3026.8	Semi standard non polar	33892256
Licocoumarone,3TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)O2	3025.3	Semi standard non polar	33892256
Licocoumarone,1TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C=C(C1=CC=C(O)C=C1O)O2	3403.6	Semi standard non polar	33892256
Licocoumarone,1TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)O2	3382.3	Semi standard non polar	33892256
Licocoumarone,1TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)O2	3396.6	Semi standard non polar	33892256
Licocoumarone,2TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)O2	3514.2	Semi standard non polar	33892256
Licocoumarone,2TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)O2	3496.8	Semi standard non polar	33892256
Licocoumarone,2TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)O2	3541.3	Semi standard non polar	33892256
Licocoumarone,3TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)O2	3683.2	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 - Licocoumarone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-3059000000-688c32ebe43ea76cf897	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licocoumarone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-1000390000-b4ea00a39182594312f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licocoumarone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licocoumarone 6V, Negative-QTOF	splash10-000i-0958000000-99f252fd7a8eaa4f7118	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licocoumarone 6V, Positive-QTOF	splash10-000e-0956000000-590eda897b2930c2042d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 10V, Positive-QTOF	splash10-0006-0029000000-a068dcf2e78877d3d832	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 20V, Positive-QTOF	splash10-00ko-4098000000-3107dca3fc1a784235dc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 40V, Positive-QTOF	splash10-014i-6290000000-1967f6e59e9faf6d8e1b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 10V, Negative-QTOF	splash10-000i-0009000000-1dc3540c6ad04b9c34f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 20V, Negative-QTOF	splash10-000i-0029000000-d066c3dd39217ce0a3d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 40V, Negative-QTOF	splash10-0a4i-3893000000-38241922e6c8195688dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 20V, Negative-QTOF	splash10-052r-0059000000-33c2bcc8160b1f5289d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 40V, Negative-QTOF	splash10-000i-0397000000-7dab7e62d2cd0a2825cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 10V, Positive-QTOF	splash10-000f-0069000000-8eb83bb6b0434d4cd3fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 20V, Positive-QTOF	splash10-000i-0091000000-847c3f386a48a6575631	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licocoumarone 40V, Positive-QTOF	splash10-066r-0091000000-4757bed94e115d81f1f9	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

FDB018169

KNApSAcK ID

C00010076

Chemspider ID

439849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

503731

PDB ID

Not Available

ChEBI ID

69098

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871001

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 Licocoumarone (HMDB0038755)

MOL for HMDB0038755 (Licocoumarone)

3D MOL for HMDB0038755 (Licocoumarone)

3D SDF for HMDB0038755 (Licocoumarone)

3D-SDF for HMDB0038755 (Licocoumarone)

PDB for HMDB0038755 (Licocoumarone)

3D PDB for HMDB0038755 (Licocoumarone)

SMILES for HMDB0038755 (Licocoumarone)

INCHI for HMDB0038755 (Licocoumarone)

Structure for HMDB0038755 (Licocoumarone)

3D Structure for HMDB0038755 (Licocoumarone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra