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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:22 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038874

Secondary Accession Numbers

HMDB38874

Metabolite Identification

Common Name

Licopyranocoumarin

Description

Licopyranocoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, licopyranocoumarin is considered to be a flavonoid. Licopyranocoumarin has been detected, but not quantified in, herbs and spices. This could make licopyranocoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licopyranocoumarin.

Structure

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


  Mrv0541 05061310422D          

 28 31  0  0  0  0            999 V2000
   -0.9966    0.4623    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 16  1  0  0  0  0
 25 20  2  0  0  0  0
 26  2  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0038874
     RDKit          3D
Licopyranocoumarin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.5355   -2.7033    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0883   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.6868   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.1172   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.2501   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    2.0783   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.5231   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    2.2704   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.7354   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    2.4929   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.3760   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.1784   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.6670   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.2049   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -1.2673   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -1.8001   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.7682    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.2346    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.2556    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.4499   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.1457   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    1.8387   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344    1.0054    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    0.7785    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    1.6782   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    2.9257    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2664   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0554   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.7441    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.7986    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0919    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.1646   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.6551   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -1.5920   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -1.2440   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -0.8079    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.6451    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.5243   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.7353    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    0.0271    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    0.4505    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    1.0739    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787    1.8353   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    2.8990    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.8853   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.0766   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.7031    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.7272   -1.3405 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 21  3  1  0
 28  4  1  0
 21  7  2  0
 18 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061310422D          

 28 31  0  0  0  0            999 V2000
   -0.9966    0.4623    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 16  1  0  0  0  0
 25 20  2  0  0  0  0
 26  2  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038874

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3

> <INCHI_KEY>
MOBCUWLJOZHPQL-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.86629313767497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6636731336666664

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.898793951985077

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492765646478436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.079939483939044

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
101.40019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licopyranocoumarin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038874
     RDKit          3D
Licopyranocoumarin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.5355   -2.7033    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0883   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.6868   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.1172   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.2501   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    2.0783   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.5231   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    2.2704   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.7354   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    2.4929   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.3760   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.1784   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.6670   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.2049   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -1.2673   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -1.8001   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.7682    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.2346    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.2556    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.4499   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.1457   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    1.8387   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344    1.0054    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    0.7785    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    1.6782   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    2.9257    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2664   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0554   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.7441    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.7986    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0919    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.1646   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.6551   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -1.5920   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -1.2440   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -0.8079    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.6451    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.5243   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.7353    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    0.0271    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    0.4505    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    1.0739    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787    1.8353   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    2.8990    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.8853   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.0766   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.7031    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.7272   -1.3405 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 21  3  1  0
 28  4  1  0
 21  7  2  0
 18 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 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      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.377   4.025   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   1.540   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
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   26                                                            
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   21                                                       
CONECT    7   11   16                                                       
CONECT    8   14   15                                                       
CONECT    9   17   18                                                       
CONECT   10   21   22                                                       
CONECT   11    3    7   23                                                  
CONECT   12    4   14   16                                                  
CONECT   13    5   18   19                                                  
CONECT   14    8   12   20                                                  
CONECT   15    8   17   19                                                  
CONECT   16    7   12   24                                                  
CONECT   17    9   15   27                                                  
CONECT   18    9   13   28                                                  
CONECT   19   13   15   26                                                  
CONECT   20   14   25   27                                                  
CONECT   21    1    6   10   28                                             
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   16                                                            
CONECT   25   20                                                            
CONECT   26    2   19                                                       
CONECT   27   17   20                                                       
CONECT   28   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0038874
HETATM    1  C1  UNL     1      -0.535  -2.703   0.899  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.570  -2.088  -0.377  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.731  -0.687  -0.389  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.991  -0.117  -0.427  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.139   1.250  -0.438  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.040   2.078  -0.412  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.231   1.523  -0.374  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.307   2.270  -0.348  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.497   1.735  -0.311  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.514   2.493  -0.286  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.717   0.376  -0.297  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.080  -0.178  -0.248  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.671  -0.667  -1.387  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.959  -1.205  -1.338  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.683  -1.267  -0.164  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.965  -1.800  -0.108  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.071  -0.768   0.979  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.791  -0.235   0.931  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.206   0.256   2.084  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.615  -0.450  -0.324  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.369   0.146  -0.363  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.423   1.839  -0.477  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.434   1.005   0.121  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.163   0.779   1.573  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.779   1.678  -0.038  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.794   2.926   0.578  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.402  -0.266  -0.698  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.143  -1.055  -0.454  1.00  0.00           C  
HETATM   29  H1  UNL     1      -0.937  -3.744   0.860  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.504  -2.799   1.287  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.072  -2.092   1.660  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.154   3.165  -0.422  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.172  -0.655  -2.340  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.425  -1.592  -2.243  1.00  0.00           H  
HETATM   35  H7  UNL     1       8.793  -1.244  -0.246  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.618  -0.808   1.905  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.287   0.645   2.068  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.749  -1.524  -0.315  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.352   1.735   2.103  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.854   0.027   1.956  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.138   0.450   1.805  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.560   1.074   0.469  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.979   1.835  -1.114  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.146   2.899   1.490  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.311  -0.885  -0.532  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.387   0.077  -1.775  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.214  -1.703   0.440  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.976  -1.727  -1.341  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   28
CONECT    5    6    6   22
CONECT    6    7   32
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   20   20
CONECT   12   13   13   18
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   17
CONECT   16   35
CONECT   17   18   18   36
CONECT   18   19
CONECT   19   37
CONECT   20   21   38
CONECT   22   23
CONECT   23   24   25   27
CONECT   24   39   40   41
CONECT   25   26   42   43
CONECT   26   44
CONECT   27   28   45   46
CONECT   28   47   48
END

HMDB0038874
     RDKit          3D
Licopyranocoumarin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.5355   -2.7033    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0883   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.6868   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.1172   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.2501   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    2.0783   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.5231   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    2.2704   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.7354   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    2.4929   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.3760   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.1784   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.6670   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.2049   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -1.2673   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -1.8001   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.7682    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.2346    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.2556    2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.4499   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.1457   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    1.8387   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344    1.0054    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    0.7785    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    1.6782   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    2.9257    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2664   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0554   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.7441    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.7986    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0919    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.1646   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.6551   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -1.5920   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -1.2440   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -0.8079    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.6451    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.5243   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.7353    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    0.0271    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    0.4505    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    1.0739    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787    1.8353   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    2.8990    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.8853   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.0766   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.7031    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.7272   -1.3405 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 21  3  1  0
 28  4  1  0
 21  7  2  0
 18 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

licopyranocoumarin

CAS Registry Number

117038-80-9

SMILES

COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3

InChI Key

MOBCUWLJOZHPQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflav-3-enone skeleton
Linear pyranocoumarin
Pyranocoumarin
Pyranochromene
Coumarin
Chromane
Benzopyran
1-benzopyran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160021 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038874)

Cellular substructure

Membrane (HMDB: HMDB0038874)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038874)

Source

Exogenous

Food

Food (HMDB: HMDB0038874)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038874)

Not Available

Nutrient (HMDB: HMDB0038874)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	137 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	187.2 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	0.027 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.4 m³·mol⁻¹	ChemAxon
Polarizability	39.87 Å³	ChemAxon
Number of Rings	4	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]+	190.876	31661259
DarkChem	[M-H]-	185.425	31661259
DeepCCS	[M+H]+	189.208	30932474
DeepCCS	[M-H]-	186.85	30932474
DeepCCS	[M-2H]-	220.868	30932474
DeepCCS	[M+Na]+	196.024	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.5	32859911
AllCCS	[M-H]-	193.8	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licopyranocoumarin	COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1	4388.3	Standard polar	33892256
Licopyranocoumarin	COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1	3442.9	Standard non polar	33892256
Licopyranocoumarin	COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1	3872.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licopyranocoumarin,1TMS,isomer #1	COC1=C2CCC(C)(CO[Si](C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O)C(=O)O2	3410.3	Semi standard non polar	33892256
Licopyranocoumarin,1TMS,isomer #2	COC1=C2CCC(C)(CO)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C(=O)O2	3336.2	Semi standard non polar	33892256
Licopyranocoumarin,1TMS,isomer #3	COC1=C2CCC(C)(CO)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C(=O)O2	3373.5	Semi standard non polar	33892256
Licopyranocoumarin,2TMS,isomer #1	COC1=C2CCC(C)(CO[Si](C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C(=O)O2	3286.4	Semi standard non polar	33892256
Licopyranocoumarin,2TMS,isomer #2	COC1=C2CCC(C)(CO[Si](C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C(=O)O2	3272.9	Semi standard non polar	33892256
Licopyranocoumarin,2TMS,isomer #3	COC1=C2CCC(C)(CO)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C(=O)O2	3291.1	Semi standard non polar	33892256
Licopyranocoumarin,3TMS,isomer #1	COC1=C2CCC(C)(CO[Si](C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C(=O)O2	3238.3	Semi standard non polar	33892256
Licopyranocoumarin,1TBDMS,isomer #1	COC1=C2CCC(C)(CO[Si](C)(C)C(C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O)C(=O)O2	3645.2	Semi standard non polar	33892256
Licopyranocoumarin,1TBDMS,isomer #2	COC1=C2CCC(C)(CO)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C(=O)O2	3572.1	Semi standard non polar	33892256
Licopyranocoumarin,1TBDMS,isomer #3	COC1=C2CCC(C)(CO)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C(=O)O2	3610.5	Semi standard non polar	33892256
Licopyranocoumarin,2TBDMS,isomer #1	COC1=C2CCC(C)(CO[Si](C)(C)C(C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C(=O)O2	3754.5	Semi standard non polar	33892256
Licopyranocoumarin,2TBDMS,isomer #2	COC1=C2CCC(C)(CO[Si](C)(C)C(C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C(=O)O2	3701.4	Semi standard non polar	33892256
Licopyranocoumarin,2TBDMS,isomer #3	COC1=C2CCC(C)(CO)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C(=O)O2	3743.8	Semi standard non polar	33892256
Licopyranocoumarin,3TBDMS,isomer #1	COC1=C2CCC(C)(CO[Si](C)(C)C(C)(C)C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C(=O)O2	3879.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Licopyranocoumarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-1000-0319000000-f16b3e2cf3722865642e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licopyranocoumarin GC-MS (3 TMS) - 70eV, Positive	splash10-009l-3020090000-89f51c3dcb0bb9d294ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licopyranocoumarin 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 - Licopyranocoumarin 10V, Positive-QTOF	splash10-000i-0009000000-ca4dfc5a1bea41016941	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 20V, Positive-QTOF	splash10-03di-0019000000-68200b444ddbe5ec6597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 40V, Positive-QTOF	splash10-01ot-0295000000-7dcef934ef3de92c20b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 10V, Negative-QTOF	splash10-001i-0009000000-d601dca7d7fa36665ad8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 20V, Negative-QTOF	splash10-05o0-0219000000-33dde0284dacae8fb6b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 40V, Negative-QTOF	splash10-0a4i-2964000000-529557cab52cc28d3cb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 10V, Positive-QTOF	splash10-000i-0009000000-a540fbd1ee00e0fab96e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 20V, Positive-QTOF	splash10-00kr-0009000000-896e0cc3433ad12d39ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 40V, Positive-QTOF	splash10-03gr-0019000000-f9c6a6cd08511115a688	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 10V, Negative-QTOF	splash10-001i-0009000000-d07d1bbe498d0feb188e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 20V, Negative-QTOF	splash10-0059-0009000000-6ff9c780b8f7c47f5ac4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licopyranocoumarin 40V, Negative-QTOF	splash10-05gr-0119000000-2cd83ec1a9edd693670d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018320

KNApSAcK ID

C00010042

Chemspider ID

109515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122851

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872251

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 Licopyranocoumarin (HMDB0038874)

MOL for HMDB0038874 (Licopyranocoumarin)

3D MOL for HMDB0038874 (Licopyranocoumarin)

3D SDF for HMDB0038874 (Licopyranocoumarin)

3D-SDF for HMDB0038874 (Licopyranocoumarin)

PDB for HMDB0038874 (Licopyranocoumarin)

3D PDB for HMDB0038874 (Licopyranocoumarin)

SMILES for HMDB0038874 (Licopyranocoumarin)

INCHI for HMDB0038874 (Licopyranocoumarin)

Structure for HMDB0038874 (Licopyranocoumarin)

3D Structure for HMDB0038874 (Licopyranocoumarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra