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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:09 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035448

Secondary Accession Numbers

HMDB35448

Metabolite Identification

Common Name

Licoagroside A

Description

Licoagroside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Licoagroside A has been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, black tea, red tea, and green tea. This could make licoagroside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licoagroside A.

Structure

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


  Mrv0541 05061308282D          

 35 38  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    1.4289    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    0.7145    1.2375    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
    5.0013    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.8579    0.8250    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
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31 16  1  0  0  0  0
 32  2  1  0  0  0  0
 32 17  1  0  0  0  0
 33  8  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 18  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0035448
     RDKit          3D
Licoagroside A
 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.7005    4.6758    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    4.6739    2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    3.6659    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    2.5659    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.5581    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.4807   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.1080    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.0481    1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -1.9528    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.7130    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -2.6267    2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.1270   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -2.6662    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.8668   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782   -0.3292   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.1364   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.4074   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.6818   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.7018   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.2437   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.6058   -3.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.1204   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -2.0252   -3.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -2.5273   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -3.4386   -4.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -2.1237   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -2.6362   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -2.2059   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.2257   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.6957   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.1990   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.5768    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.7794    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.7759    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    4.8495    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    3.7214    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    5.5101    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    4.9175    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.5554    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    0.8754    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -2.9682    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.6615    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.8970    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.3194    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -2.8792   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261   -3.5377    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.1640   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.2921    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.0425   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    1.3261   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    0.6540   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.3191   -4.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -3.7254   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -1.1037   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -2.7486   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628   -2.6066   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.9219   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.8624   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.9497    0.9071 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 16  7  1  0
 31 19  1  0
 30 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 23 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 33 58  1  0
 35 59  1  0
M  END


  Mrv0541 05061308282D          

 35 38  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    1.4289    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    0.7145    1.2375    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
    5.0013    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.8579    0.8250    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
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  1  1  0  0  0  0
 31 16  1  0  0  0  0
 32  2  1  0  0  0  0
 32 17  1  0  0  0  0
 33  8  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 18  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035448

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C(OC2OC(CO)C(O)C(O)C2O)=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3

> <INCHI_KEY>
RQLOWOYMKFVTBB-UHFFFAOYSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.4295

> <EXACT_MASS>
492.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.019243117543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-3-(5-hydroxy-4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.1565382350000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.576305762362024

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.916857582938636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462283103

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999994

> <JCHEM_REFRACTIVITY>
116.75369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(5-hydroxy-4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035448
     RDKit          3D
Licoagroside A
 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.7005    4.6758    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    4.6739    2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    3.6659    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    2.5659    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.5581    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.4807   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.1080    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.0481    1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -1.9528    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.7130    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -2.6267    2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.1270   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -2.6662    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.8668   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782   -0.3292   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.1364   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.4074   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.6818   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.7018   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.2437   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.6058   -3.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.1204   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -2.0252   -3.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -2.5273   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -3.4386   -4.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -2.1237   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -2.6362   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -2.2059   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.2257   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.6957   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.1990   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.5768    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.7794    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.7759    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    4.8495    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    3.7214    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    5.5101    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    4.9175    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.5554    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    0.8754    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -2.9682    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.6615    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.8970    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.3194    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -2.8792   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261   -3.5377    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.1640   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.2921    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.0425   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    1.3261   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    0.6540   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.3191   -4.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -3.7254   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -1.1037   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -2.7486   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628   -2.6066   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.9219   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.8624   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.9497    0.9071 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 16  7  1  0
 31 19  1  0
 30 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 23 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 33 58  1  0
 35 59  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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3    9   12                                                       
CONECT    4   10   16                                                       
CONECT    5   13   14                                                       
CONECT    6   15   17                                                       
CONECT    7   18   24                                                       
CONECT    8   11   33                                                       
CONECT    9    3   11   15                                                  
CONECT   10    4   14   19                                                  
CONECT   11    8    9   19                                                  
CONECT   12    3   17   25                                                  
CONECT   13    5   16   26                                                  
CONECT   14    5   10   33                                                  
CONECT   15    6    9   34                                                  
CONECT   16    4   13   31                                                  
CONECT   17    6   12   32                                                  
CONECT   18    7   20   35                                                  
CONECT   19   10   11   27                                                  
CONECT   20   18   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   34   35                                                  
CONECT   24    7                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31    1   16                                                       
CONECT   32    2   17                                                       
CONECT   33    8   14                                                       
CONECT   34   15   23                                                       
CONECT   35   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0035448
HETATM    1  C1  UNL     1      -1.700   4.676   2.837  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.427   4.674   2.259  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.034   3.666   1.445  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.771   2.566   1.131  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.311   1.558   0.317  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.048   0.481  -0.010  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.346   0.108   0.377  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.219  -1.048   1.070  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.188  -1.953   1.165  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.953  -1.713   2.475  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.978  -2.627   2.637  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.099  -2.127  -0.006  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.304  -2.666   0.492  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.387  -0.867  -0.742  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.578  -0.329  -0.195  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.302   0.136  -0.761  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.928   1.407  -0.852  1.00  0.00           O  
HETATM   18  C11 UNL     1       0.981   1.682  -0.175  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.602   0.702  -1.070  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.998   0.244  -2.223  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.554  -0.606  -3.034  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.739  -1.120  -2.853  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.303  -2.025  -3.737  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.559  -2.527  -3.478  1.00  0.00           C  
HETATM   25  O9  UNL     1       5.175  -3.439  -4.332  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.255  -2.124  -2.331  1.00  0.00           C  
HETATM   27  O10 UNL     1       6.519  -2.636  -2.078  1.00  0.00           O  
HETATM   28  C18 UNL     1       7.179  -2.206  -0.903  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.661  -1.226  -1.481  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.410  -0.696  -1.695  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.860   0.199  -0.813  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.475   0.577   0.232  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.769   2.779   0.147  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.317   3.776   0.949  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.104   4.850   1.256  1.00  0.00           O  
HETATM   36  H1  UNL     1      -1.919   3.721   3.354  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.739   5.510   3.571  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.484   4.917   2.062  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.771   2.555   1.564  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.709   0.875   1.094  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.710  -2.968   1.333  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.288  -0.661   2.553  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.205  -1.897   3.274  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.732  -3.319   3.272  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.694  -2.879  -0.693  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.526  -3.538   0.130  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.689  -1.164  -1.790  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.394   0.292   0.545  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.737   0.043  -1.712  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.780   1.326  -1.382  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.008   0.654  -2.416  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.744  -2.319  -4.615  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.666  -3.725  -5.159  1.00  0.00           H  
HETATM   54  H19 UNL     1       7.271  -1.104  -0.855  1.00  0.00           H  
HETATM   55  H20 UNL     1       8.141  -2.749  -0.851  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.563  -2.607  -0.048  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.224  -0.922  -0.587  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.780   2.862  -0.243  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.041   4.950   0.907  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   40
CONECT    8    9
CONECT    9   10   12   41
CONECT   10   11   42   43
CONECT   11   44
CONECT   12   13   14   45
CONECT   13   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   49
CONECT   17   50
CONECT   18   19   33
CONECT   19   20   20   31
CONECT   20   21   51
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   52
CONECT   24   25   26   26
CONECT   25   53
CONECT   26   27   29
CONECT   27   28
CONECT   28   54   55   56
CONECT   29   30   30   57
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   34   58
CONECT   34   35
CONECT   35   59
END

HMDB0035448
     RDKit          3D
Licoagroside A
 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.7005    4.6758    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    4.6739    2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    3.6659    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    2.5659    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.5581    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.4807   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.1080    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.0481    1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -1.9528    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.7130    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -2.6267    2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.1270   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -2.6662    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.8668   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782   -0.3292   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.1364   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.4074   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.6818   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.7018   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.2437   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.6058   -3.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.1204   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -2.0252   -3.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -2.5273   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -3.4386   -4.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -2.1237   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -2.6362   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -2.2059   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.2257   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.6957   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.1990   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.5768    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.7794    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.7759    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    4.8495    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    3.7214    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    5.5101    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    4.9175    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.5554    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    0.8754    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -2.9682    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.6615    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.8970    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.3194    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -2.8792   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261   -3.5377    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.1640   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.2921    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.0425   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    1.3261   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    0.6540   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.3191   -4.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -3.7254   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -1.1037   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -2.7486   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628   -2.6066   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.9219   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.8624   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.9497    0.9071 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 16  7  1  0
 31 19  1  0
 30 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 23 52  1  0
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 28 54  1  0
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 29 57  1  0
 33 58  1  0
 35 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7,2',5'-Trihydroxy-6,4'-dimethoxyisoflavone 2'-O-glucoside	HMDB

Chemical Formula

C₂₃H₂₄O₁₂

Average Molecular Weight

492.4295

Monoisotopic Molecular Weight

492.126776232

IUPAC Name

7-hydroxy-3-(5-hydroxy-4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

7-hydroxy-3-(5-hydroxy-4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C(OC2OC(CO)C(O)C(O)C2O)=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O

InChI Identifier

InChI=1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3

InChI Key

RQLOWOYMKFVTBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Quinomethane
P-quinomethane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboximidic acid
Carboxylic acid derivative
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035448)
Cytoplasm (HMDB: HMDB0035448)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035448)

Source

Exogenous

Food

Food (HMDB: HMDB0035448)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035448)

Not Available

Nutrient (HMDB: HMDB0035448)

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	0.66 g/L	ALOGPS
logP	0.61	ALOGPS
logP	-0.16	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.75 m³·mol⁻¹	ChemAxon
Polarizability	47.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.581	31661259
DarkChem	[M-H]-	212.464	31661259
DeepCCS	[M+H]+	205.235	30932474
DeepCCS	[M-H]-	202.839	30932474
DeepCCS	[M-2H]-	235.722	30932474
DeepCCS	[M+Na]+	211.147	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.1	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoagroside A	COC1=C(O)C=C(C(OC2OC(CO)C(O)C(O)C2O)=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O	5425.6	Standard polar	33892256
Licoagroside A	COC1=C(O)C=C(C(OC2OC(CO)C(O)C(O)C2O)=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O	4198.7	Standard non polar	33892256
Licoagroside A	COC1=C(O)C=C(C(OC2OC(CO)C(O)C(O)C2O)=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O	4570.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoagroside A,1TMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O)C1O)C2=O	4359.4	Semi standard non polar	33892256
Licoagroside A,1TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4328.2	Semi standard non polar	33892256
Licoagroside A,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4301.2	Semi standard non polar	33892256
Licoagroside A,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4295.0	Semi standard non polar	33892256
Licoagroside A,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4307.5	Semi standard non polar	33892256
Licoagroside A,1TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4362.1	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	4131.3	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4082.7	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4097.6	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #12	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4110.1	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4101.2	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4096.4	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4113.9	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	4121.5	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #3	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	4115.2	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #4	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	4120.4	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	4166.4	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4121.9	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4106.2	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4121.2	Semi standard non polar	33892256
Licoagroside A,2TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4117.4	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	4021.0	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	4041.6	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	3961.7	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4021.0	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4008.0	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	3971.2	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3977.4	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4006.9	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #17	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	3976.4	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #18	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3975.0	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	4000.8	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	3994.4	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3993.4	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #3	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	4017.6	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	4030.7	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	3986.2	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #6	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	4011.7	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	4028.0	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #8	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	4007.2	Semi standard non polar	33892256
Licoagroside A,3TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3994.6	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	3918.7	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3952.7	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	3939.0	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3910.5	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3962.6	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3921.8	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #15	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3928.3	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	3973.6	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3970.1	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #4	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	3933.6	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3932.7	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3981.2	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #7	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	3936.1	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3931.9	Semi standard non polar	33892256
Licoagroside A,4TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3968.1	Semi standard non polar	33892256
Licoagroside A,5TMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	3926.4	Semi standard non polar	33892256
Licoagroside A,5TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3908.7	Semi standard non polar	33892256
Licoagroside A,5TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3942.7	Semi standard non polar	33892256
Licoagroside A,5TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3919.0	Semi standard non polar	33892256
Licoagroside A,5TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C	3925.2	Semi standard non polar	33892256
Licoagroside A,5TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1O	3926.0	Semi standard non polar	33892256
Licoagroside A,1TBDMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O)C1O)C2=O	4599.1	Semi standard non polar	33892256
Licoagroside A,1TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4587.2	Semi standard non polar	33892256
Licoagroside A,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4589.1	Semi standard non polar	33892256
Licoagroside A,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4571.2	Semi standard non polar	33892256
Licoagroside A,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4588.2	Semi standard non polar	33892256
Licoagroside A,1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4603.3	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	4635.6	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4613.4	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4635.0	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #12	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4648.7	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4648.6	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4631.1	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4646.4	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	4657.1	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #3	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	4643.1	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #4	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	4653.5	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4688.0	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4634.5	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4622.4	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4630.3	Semi standard non polar	33892256
Licoagroside A,2TBDMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4628.8	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #1	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	4701.0	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4730.5	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4683.5	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4735.1	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4692.8	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4683.7	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4682.0	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4693.4	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=C(OC)C=C3C2=O)C=C1O	4677.6	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4669.8	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4690.7	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	4690.1	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O	4695.1	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #3	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	4699.8	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4729.7	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #5	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	4672.0	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #6	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	4701.2	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4737.4	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #8	COC1=CC2=C(C=C1O)OC=C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2=O	4703.3	Semi standard non polar	33892256
Licoagroside A,3TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4713.8	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 - Licoagroside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9302800000-419027baa0f3d79a636d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4620109000-6dc5f76979d4b6a27d42	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (TBDMS_2_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside A GC-MS ("Licoagroside A,2TBDMS,#13" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Licoagroside A 10V, Positive-QTOF	splash10-003u-0109800000-afe3d75283c8f0610c6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 20V, Positive-QTOF	splash10-001i-0209100000-ca2b722195ce2c622c51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 40V, Positive-QTOF	splash10-0159-2329000000-b8749bb8a0a74f79e618	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 10V, Negative-QTOF	splash10-002f-1205900000-30d29dfbb8fcaa8c2db1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 20V, Negative-QTOF	splash10-01tc-1429400000-91a3b677bf2889e2a4d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 40V, Negative-QTOF	splash10-01ri-3349000000-a397273cb068e3c70948	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 10V, Negative-QTOF	splash10-0006-0000900000-847e9cf9e0566655bae6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 20V, Negative-QTOF	splash10-03fu-1007900000-9094e56d0267dd876494	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 40V, Negative-QTOF	splash10-03di-1129300000-5fb1a249980c8100a266	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 10V, Positive-QTOF	splash10-001i-0009400000-f3c65c6a707efabf258f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 20V, Positive-QTOF	splash10-001i-0129100000-0752dd5a8776eeefdc75	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside A 40V, Positive-QTOF	splash10-01u4-6209100000-3974621657bd01af2426	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB014132

KNApSAcK ID

C00019028

Chemspider ID

74886424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751758

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 Licoagroside A (HMDB0035448)

MOL for HMDB0035448 (Licoagroside A)

3D MOL for HMDB0035448 (Licoagroside A)

3D SDF for HMDB0035448 (Licoagroside A)

3D-SDF for HMDB0035448 (Licoagroside A)

PDB for HMDB0035448 (Licoagroside A)

3D PDB for HMDB0035448 (Licoagroside A)

SMILES for HMDB0035448 (Licoagroside A)

INCHI for HMDB0035448 (Licoagroside A)

Structure for HMDB0035448 (Licoagroside A)

3D Structure for HMDB0035448 (Licoagroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra