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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:07:14 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038775

Secondary Accession Numbers

HMDB38775

Metabolite Identification

Common Name

5,7,8-Trihydroxyflavanone 7-glucoside

Description

5,7,8-Trihydroxyflavanone 7-glucoside belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. 5,7,8-Trihydroxyflavanone 7-glucoside has been detected, but not quantified in, fruits. This could make 5,7,8-trihydroxyflavanone 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7,8-Trihydroxyflavanone 7-glucoside.

Structure

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


  Mrv0541 05061310392D          

 31 34  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.8250    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
    3.5724   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724   -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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0038775
     RDKit          3D
5,7,8-Trihydroxyflavanone 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.0205   -3.7973   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.7561   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -2.0796    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.6375   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.1904    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.4813   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    1.2666    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    1.7806    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    1.4911    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.7116    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.0425   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.7360   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.0383   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.3188    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7132   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.1077   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.1486    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.1902    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    0.8324    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.6736    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -0.9386    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    1.5336    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6444    1.1254    0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2289   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.0904   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    1.6798   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    1.2976   -2.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.1023   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.8052   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -4.1642   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -2.1057   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.4985   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -2.1601    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.6824   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    0.0971   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.5017   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    2.4007    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    1.8946    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.4795    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    1.8234    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    1.8782    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.1497    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.1695    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -1.0621    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.5119    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    2.6239    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.8313    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813    1.8508   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -0.2278   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.7904   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.9534   -3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.6269   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -4.8242   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 10  5  1  0
 31 12  1  0
 26 17  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
M  END


  Mrv0541 05061310392D          

 31 34  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.8250    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
    3.5724   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724   -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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038775

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C3=C(C(=O)CC(O3)C3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-8-14-16(25)18(27)19(28)21(31-14)30-13-7-11(24)15-10(23)6-12(29-20(15)17(13)26)9-4-2-1-3-5-9/h1-5,7,12,14,16,18-19,21-22,24-28H,6,8H2

> <INCHI_KEY>
BDRAFLNAVDEXHK-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58612314990472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dihydroxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.567039957

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.535040517076458

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17381658726708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354978416

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
103.43419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038775
     RDKit          3D
5,7,8-Trihydroxyflavanone 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.0205   -3.7973   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.7561   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -2.0796    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.6375   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.1904    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.4813   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    1.2666    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    1.7806    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    1.4911    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.7116    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.0425   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.7360   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.0383   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.3188    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7132   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.1077   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.1486    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.1902    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    0.8324    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.6736    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -0.9386    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    1.5336    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6444    1.1254    0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2289   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.0904   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    1.6798   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    1.2976   -2.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.1023   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.8052   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -4.1642   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -2.1057   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.4985   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -2.1601    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.6824   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    0.0971   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.5017   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    2.4007    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    1.8946    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.4795    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    1.8234    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    1.8782    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.1497    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.1695    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -1.0621    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.5119    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    2.6239    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.8313    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813    1.8508   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -0.2278   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.7904   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.9534   -3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.6269   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -4.8242   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 10  5  1  0
 31 12  1  0
 26 17  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 30 53  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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   12                                                       
CONECT    7   11   13                                                       
CONECT    8   14   22                                                       
CONECT    9    4    5   12                                                  
CONECT   10    6   15   23                                                  
CONECT   11    7   15   24                                                  
CONECT   12    6    9   29                                                  
CONECT   13    7   17   30                                                  
CONECT   14    8   16   31                                                  
CONECT   15   10   11   20                                                  
CONECT   16   14   18   25                                                  
CONECT   17   13   20   26                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   21   28                                                  
CONECT   20   15   17   29                                                  
CONECT   21   19   30   31                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   12   20                                                       
CONECT   30   13   21                                                       
CONECT   31   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038775
HETATM    1  O1  UNL     1       3.021  -3.797  -1.287  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.921  -2.756  -0.629  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.054  -2.080   0.086  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.014  -0.638  -0.380  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.039   0.190   0.274  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.228   0.481  -0.362  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.203   1.267   0.253  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.016   1.781   1.518  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.832   1.491   2.153  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.868   0.712   1.538  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.750  -0.042  -0.197  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.577  -0.736  -0.303  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.365  -0.038  -0.189  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.430   1.319   0.026  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.823  -0.713  -0.292  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.018  -0.108  -0.193  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.509   1.149   0.007  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.177   1.190   1.212  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.479   0.832   1.216  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.714  -0.674   1.159  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.067  -0.939   1.167  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.332   1.534   0.183  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.644   1.125   0.311  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.743   1.229  -1.153  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.913  -0.090  -1.546  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.321   1.680  -1.154  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.755   1.298  -2.370  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.749  -2.102  -0.512  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.422  -2.805  -0.627  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.434  -4.164  -0.840  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.601  -2.106  -0.520  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.023  -2.499  -0.219  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.915  -2.160   1.183  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.164  -0.682  -1.497  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.396   0.097  -1.338  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.140   1.502  -0.237  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.788   2.401   2.002  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.680   1.895   3.151  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.924   0.480   2.041  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.288   1.823   0.102  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.686   1.878   0.120  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.909   1.150   2.212  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.144  -1.169   0.379  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.311  -1.062   2.139  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.450  -0.512   1.976  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.243   2.624   0.356  1.00  0.00           H  
HETATM   47  H16 UNL     1      -7.188   1.831   0.779  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.281   1.851  -1.914  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.824  -0.228  -1.908  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.327   2.790  -1.139  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.912   1.953  -3.090  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.692  -2.627  -0.593  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.119  -4.824  -0.937  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   32   33
CONECT    4    5   11   34
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   39
CONECT   11   12
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   40
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   41
CONECT   18   19
CONECT   19   20   22   42
CONECT   20   21   43   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   30   31   31
CONECT   30   53
END

HMDB0038775
     RDKit          3D
5,7,8-Trihydroxyflavanone 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.0205   -3.7973   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.7561   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -2.0796    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.6375   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.1904    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.4813   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    1.2666    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    1.7806    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    1.4911    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.7116    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.0425   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.7360   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.0383   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.3188    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7132   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.1077   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.1486    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.1902    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    0.8324    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.6736    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -0.9386    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    1.5336    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6444    1.1254    0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2289   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.0904   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    1.6798   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    1.2976   -2.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.1023   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.8052   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -4.1642   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -2.1057   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.4985   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -2.1601    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.6824   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    0.0971   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.5017   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    2.4007    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    1.8946    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.4795    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    1.8234    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    1.8782    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.1497    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.1695    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -1.0621    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.5119    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    2.6239    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.8313    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813    1.8508   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -0.2278   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.7904   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.9534   -3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.6269   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -4.8242   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 10  5  1  0
 31 12  1  0
 26 17  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Weight

434.3934

Monoisotopic Molecular Weight

434.121296924

IUPAC Name

5,8-dihydroxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,8-dihydroxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C3=C(C(=O)CC(O3)C3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O10/c22-8-14-16(25)18(27)19(28)21(31-14)30-13-7-11(24)15-10(23)6-12(29-20(15)17(13)26)9-4-2-1-3-5-9/h1-5,7,12,14,16,18-19,21-22,24-28H,6,8H2

InChI Key

BDRAFLNAVDEXHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

8-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050460 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038775)
Cytoplasm (HMDB: HMDB0038775)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038775)

Source

Exogenous

Food

Food (HMDB: HMDB0038775)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038775)

Not Available

Nutrient (HMDB: HMDB0038775)

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	2.66 g/L	ALOGPS
logP	0.1	ALOGPS
logP	0.57	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.43 m³·mol⁻¹	ChemAxon
Polarizability	42.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	199.169	31661259
DarkChem	[M-H]-	197.329	31661259
DeepCCS	[M+H]+	199.481	30932474
DeepCCS	[M-H]-	197.086	30932474
DeepCCS	[M-2H]-	230.237	30932474
DeepCCS	[M+Na]+	205.426	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.0	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	197.9	32859911
AllCCS	[M+Na-2H]-	198.3	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7,8-Trihydroxyflavanone 7-glucoside	OCC1OC(OC2=C(O)C3=C(C(=O)CC(O3)C3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	4509.8	Standard polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside	OCC1OC(OC2=C(O)C3=C(C(=O)CC(O3)C3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	3956.3	Standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside	OCC1OC(OC2=C(O)C3=C(C(=O)CC(O3)C3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	3938.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7,8-Trihydroxyflavanone 7-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O	3850.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3853.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3854.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)OC(CO)C(O)C1O	3777.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C1O	3777.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C1O	3787.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O	3742.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3722.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3696.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3712.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C1O	3689.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3701.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C1O[Si](C)(C)C	3687.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O)C1O	3730.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O)C1O	3707.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C)C1O	3707.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O[Si](C)(C)C	3711.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3723.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3704.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3713.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3774.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O)C1O	3666.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3677.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3659.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3673.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3677.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3670.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3656.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3666.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3666.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3675.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3676.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O)C1O	3676.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3674.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C)C1O	3660.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O[Si](C)(C)C	3672.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3680.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3658.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3674.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3682.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3694.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3638.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3688.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	3645.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3622.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3642.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3631.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3636.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3635.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3634.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3657.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3676.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3651.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3664.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3680.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3660.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3620.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3632.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3613.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3638.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3659.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	3590.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3609.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O	4091.0	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4083.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4105.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)OC(CO)C(O)C1O	4071.0	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C1O	4068.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C1O	4078.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O	4194.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4209.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4200.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4191.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4180.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4188.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4176.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4184.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4178.0	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4192.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4184.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4199.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4177.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4189.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4231.4	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4292.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4335.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4281.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4285.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4313.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4299.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4304.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4299.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4315.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4314.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4328.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4306.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4307.0	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4322.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4313.0	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4295.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4293.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4292.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4343.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4353.9	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4408.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4510.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(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=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O	4398.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4397.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4399.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4410.3	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=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(O)C2=C1C(=O)CC(C1=CC=CC=C1)O2	4425.7	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4403.6	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4405.8	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4461.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4495.2	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4444.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[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)C1O	4436.5	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4469.1	Semi standard non polar	33892256
5,7,8-Trihydroxyflavanone 7-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)CC(C4=CC=CC=C4)OC3=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4420.6	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 - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4i-8934600000-36ac8d5ba4f0f3714a3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-000i-4730119000-be2197ae6a600f13d02c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside GC-MS ("5,7,8-Trihydroxyflavanone 7-glucoside,3TBDMS,#14" 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 - 5,7,8-Trihydroxyflavanone 7-glucoside 10V, Positive-QTOF	splash10-00dr-0391600000-35968e17c4ab183ba515	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 20V, Positive-QTOF	splash10-05fr-1790000000-c40a73d31c3fa50c178f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 40V, Positive-QTOF	splash10-0a4i-2910000000-d6347c6c68584404fa89	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 10V, Negative-QTOF	splash10-0089-2351900000-c2771f5e3aa74d174f51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 20V, Negative-QTOF	splash10-00di-1591200000-175d4ff4b66d61522834	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 40V, Negative-QTOF	splash10-0kmi-5960000000-c1d285005dd1244d6734	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 10V, Positive-QTOF	splash10-00dr-0090500000-f2acfcd94d589ef75d34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 20V, Positive-QTOF	splash10-00di-0190000000-7dce9df3c9fa12bf9336	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 40V, Positive-QTOF	splash10-00xr-0890000000-6402147b3ecd8dfadce6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 10V, Negative-QTOF	splash10-001i-0030900000-3d06d3cd959f6d1f4011	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 20V, Negative-QTOF	splash10-00e9-0190700000-c828c9604f5459b8848f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,8-Trihydroxyflavanone 7-glucoside 40V, Negative-QTOF	splash10-00xr-0970200000-eb3467c168f627e97819	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

FDB018194

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752464

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 5,7,8-Trihydroxyflavanone 7-glucoside (HMDB0038775)

MOL for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

3D MOL for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

3D SDF for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

3D-SDF for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

PDB for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

3D PDB for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

SMILES for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

INCHI for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

Structure for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

3D Structure for HMDB0038775 (5,7,8-Trihydroxyflavanone 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra