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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:47:12 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037535

Secondary Accession Numbers

HMDB37535

Metabolite Identification

Common Name

Hesperetin 5-O-glucoside

Description

Hesperetin 5-O-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, hesperetin 5-O-glucoside is considered to be a flavonoid. Hesperetin 5-O-glucoside has been detected, but not quantified in, fruits and peaches (Prunus persica). This could make hesperetin 5-O-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hesperetin 5-O-glucoside.

Structure

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


  Mrv0541 05061309502D          

 33 36  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    2.1434   -0.4125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -0.4125    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
    6.4302   -1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    3.5724   -0.4125    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0037535
     RDKit          3D
Hesperetin 5-O-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.7288    0.0061    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    0.9752    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.8374    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.2255    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.2687    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    0.6756   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    0.5885   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    1.1314    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4372    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    0.7586    1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -0.5869   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.1657   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -2.1317   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -2.5077   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -3.4935   -3.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.9154   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.9385   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.2929    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.4934    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.7632   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    0.5112   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    1.8174   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.7000   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -0.2573    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915    0.2988    0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.4396    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.7774    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.8877    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.2485    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.7347   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.7064   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    1.7998   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    2.8342   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    0.1499    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    0.1720    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -1.0316    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9694    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -1.0631    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.2128   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    2.2175    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.0207    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -2.5992   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -3.2444   -4.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.2088   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -1.2480   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.0756   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    2.2927   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    1.6916   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9317    2.6110    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.2960   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9810   -0.1341   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -1.2039    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    0.7780    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.3646    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -2.7325    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.4706   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    3.5237   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 17 11  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 31 56  1  0
 33 57  1  0
M  END


  Mrv0541 05061309502D          

 33 36  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    2.1434   -0.4125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -0.4125    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
    6.4302   -1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    3.5724   -0.4125    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037535

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3

> <INCHI_KEY>
QSLBWGKNSBMTJL-UHFFFAOYSA-N

> <FORMULA>
C22H24O11

> <MOLECULAR_WEIGHT>
464.4194

> <EXACT_MASS>
464.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66801439334572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.24063130866666602

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.796544582446453

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.807394932038805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048313

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
109.89739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hesperetin 5-O-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037535
     RDKit          3D
Hesperetin 5-O-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.7288    0.0061    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    0.9752    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.8374    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.2255    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.2687    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    0.6756   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    0.5885   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    1.1314    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4372    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    0.7586    1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -0.5869   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.1657   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -2.1317   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -2.5077   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -3.4935   -3.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.9154   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.9385   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.2929    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.4934    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.7632   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    0.5112   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    1.8174   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.7000   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -0.2573    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915    0.2988    0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.4396    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.7774    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.8877    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.2485    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.7347   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.7064   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    1.7998   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    2.8342   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    0.1499    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    0.1720    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -1.0316    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9694    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -1.0631    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.2128   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    2.2175    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.0207    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -2.5992   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -3.2444   -4.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.2088   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -1.2480   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.0756   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    2.2927   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    1.6916   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9317    2.6110    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.2960   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9810   -0.1341   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -1.2039    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    0.7780    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.3646    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -2.7325    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.4706   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    3.5237   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 17 11  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 31 56  1  0
 33 57  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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    3    9                                                       
CONECT    3    2   13                                                       
CONECT    4    9   11                                                       
CONECT    5   10   15                                                       
CONECT    6   10   16                                                       
CONECT    7   12   14                                                       
CONECT    8   17   23                                                       
CONECT    9    2    4   14                                                  
CONECT   10    5    6   24                                                  
CONECT   11    4   13   25                                                  
CONECT   12    7   18   26                                                  
CONECT   13    3   11   30                                                  
CONECT   14    7    9   31                                                  
CONECT   15    5   18   31                                                  
CONECT   16    6   18   32                                                  
CONECT   17    8   19   33                                                  
CONECT   18   12   15   16                                                  
CONECT   19   17   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   32   33                                                  
CONECT   23    8                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    1   13                                                       
CONECT   31   14   15                                                       
CONECT   32   16   22                                                       
CONECT   33   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0037535
HETATM    1  C1  UNL     1       8.729   0.006   2.096  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.204   0.975   1.209  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.881   0.837   0.803  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.092  -0.225   1.258  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.795  -0.269   0.796  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.284   0.676  -0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.879   0.589  -0.541  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.928   1.131   0.495  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.621   0.437   0.477  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.219   0.759   1.356  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.272  -0.587  -0.503  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.299  -1.166  -1.195  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.018  -2.132  -2.124  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.306  -2.508  -2.348  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.572  -3.494  -3.298  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.334  -1.915  -1.641  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.049  -0.939  -0.702  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.004  -0.293   0.049  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.378  -0.493   0.006  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.963   0.763  -0.280  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.200   0.511  -0.827  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.828   1.817  -1.250  1.00  0.00           C  
HETATM   23  O6  UNL     1      -6.003   2.700  -0.209  1.00  0.00           O  
HETATM   24  C18 UNL     1      -6.036  -0.257   0.138  1.00  0.00           C  
HETATM   25  O7  UNL     1      -7.291   0.299   0.321  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.382  -0.440   1.492  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.392   0.777   2.186  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.946  -0.888   1.365  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.809  -2.248   1.609  1.00  0.00           O  
HETATM   30  O10 UNL     1       2.589  -0.735  -0.913  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.099   1.706  -0.491  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.397   1.800  -0.064  1.00  0.00           C  
HETATM   33  O11 UNL     1       7.224   2.834  -0.484  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.240   0.150   3.094  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.811   0.172   2.190  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.554  -1.032   1.739  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.500  -0.969   1.941  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.136  -1.063   1.109  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.743   1.213  -1.464  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.713   2.217   0.312  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.347   1.021   1.516  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.827  -2.599  -2.682  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.744  -3.244  -4.284  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.358  -2.209  -1.817  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.743  -1.248  -0.703  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.033  -0.076  -1.771  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.102   2.293  -1.963  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.775   1.692  -1.799  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.932   2.611   0.114  1.00  0.00           H  
HETATM   50  H17 UNL     1      -6.206  -1.296  -0.271  1.00  0.00           H  
HETATM   51  H18 UNL     1      -7.981  -0.134  -0.243  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.969  -1.204   2.055  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.242   0.778   2.714  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.297  -0.365   2.115  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.653  -2.732   0.781  1.00  0.00           H  
HETATM   56  H23 UNL     1       4.726   2.471  -1.176  1.00  0.00           H  
HETATM   57  H24 UNL     1       6.843   3.524  -1.118  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   31
CONECT    7    8   30   39
CONECT    8    9   40   41
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   30
CONECT   13   14   14   42
CONECT   14   15   16
CONECT   15   43
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   45
CONECT   20   21
CONECT   21   22   24   46
CONECT   22   23   47   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   28   52
CONECT   27   53
CONECT   28   29   54
CONECT   29   55
CONECT   31   32   32   56
CONECT   32   33
CONECT   33   57
END

HMDB0037535
     RDKit          3D
Hesperetin 5-O-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.7288    0.0061    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    0.9752    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.8374    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.2255    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.2687    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    0.6756   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    0.5885   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    1.1314    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4372    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    0.7586    1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -0.5869   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.1657   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -2.1317   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -2.5077   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -3.4935   -3.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.9154   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.9385   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.2929    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.4934    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.7632   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    0.5112   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    1.8174   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.7000   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -0.2573    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915    0.2988    0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.4396    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.7774    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.8877    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.2485    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.7347   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.7064   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    1.7998   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    2.8342   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    0.1499    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    0.1720    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -1.0316    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9694    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -1.0631    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.2128   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    2.2175    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.0207    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -2.5992   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -3.2444   -4.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.2088   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -1.2480   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.0756   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    2.2927   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    1.6916   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9317    2.6110    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.2960   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9810   -0.1341   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -1.2039    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    0.7780    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.3646    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -2.7325    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.4706   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    3.5237   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 17 11  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 31 56  1  0
 33 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hesperetin 5-glucoside	HMDB
Hesperetin 5-O-beta-D-glucoside	HMDB

Chemical Formula

C₂₂H₂₄O₁₁

Average Molecular Weight

464.4194

Monoisotopic Molecular Weight

464.13186161

IUPAC Name

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

Traditional Name

hesperetin 5-O-glucoside

CAS Registry Number

69651-80-5

SMILES

COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3

InChI Key

QSLBWGKNSBMTJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-5-o-glycoside
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Chromane
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Ketone
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140377 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037535)
Cytoplasm (HMDB: HMDB0037535)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037535)

Source

Exogenous

Food

Food (HMDB: HMDB0037535)

Fruit

Drupe

Peach (FooDB: FOOD00149)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037535)

Not Available

Nutrient (HMDB: HMDB0037535)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	257 - 258 °C	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	1.39 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.24	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.9 m³·mol⁻¹	ChemAxon
Polarizability	45.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	207.342	31661259
DarkChem	[M-H]-	204.805	31661259
DeepCCS	[M+H]+	203.533	30932474
DeepCCS	[M-H]-	201.138	30932474
DeepCCS	[M-2H]-	234.021	30932474
DeepCCS	[M+Na]+	209.446	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5-O-glucoside	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(CO)C(O)C(O)C1O	4936.3	Standard polar	33892256
Hesperetin 5-O-glucoside	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(CO)C(O)C(O)C1O	4139.3	Standard non polar	33892256
Hesperetin 5-O-glucoside	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(CO)C(O)C(O)C1O	4447.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5-O-glucoside,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C	4242.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1O	4242.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C=C1O	4261.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O	4217.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O	4213.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O	4228.5	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C	4137.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O	4128.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O	4124.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O	4135.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O	4086.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O	4100.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	4101.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C	4144.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C	4117.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	4103.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4125.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C=C1O	4136.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O	4107.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O	4101.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O	4099.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C	4011.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4037.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O	4011.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O	4010.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O	4011.5	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O	4001.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O	4005.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	4004.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O	4038.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O	4075.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	4050.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C	4022.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	4029.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	4012.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4012.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C	4031.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	4016.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4043.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	4024.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4036.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C	3960.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3977.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O	3951.5	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O	3974.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	3957.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	3959.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	4013.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	3952.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3962.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	3961.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3971.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3968.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	3976.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4002.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3989.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,5TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1O[Si](C)(C)C	3917.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,5TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3934.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,5TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3923.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,5TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3910.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,5TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3960.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,5TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O	3924.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,6TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3890.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4502.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1O	4502.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C=C1O	4513.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O	4504.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O	4502.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4501.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4631.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O	4605.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O	4614.5	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4607.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O	4591.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4610.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4608.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4609.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4605.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4596.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4595.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C=C1O	4620.1	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O	4635.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O	4633.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4613.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4736.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4703.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O	4736.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O	4738.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4731.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O	4736.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4743.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4747.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(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)C3O)O2)C=C1O	4708.0	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4737.5	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4710.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4759.7	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4694.3	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4740.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4732.9	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4690.8	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4706.2	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4697.4	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1O[Si](C)(C)C(C)(C)C	4692.6	Semi standard non polar	33892256
Hesperetin 5-O-glucoside,3TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4699.7	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 - Hesperetin 5-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a2-9304600000-f88f8e6dcb293411243f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-O-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3620009000-43be5135ff5762ca09ee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-O-glucoside GC-MS (TBDMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-O-glucoside GC-MS ("Hesperetin 5-O-glucoside,3TBDMS,#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 - Hesperetin 5-O-glucoside 10V, Positive-QTOF	splash10-0uxs-0348900000-c61fad9d7991d2eb1536	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 20V, Positive-QTOF	splash10-0udr-0698100000-ebf7b44be915bda72bab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 40V, Positive-QTOF	splash10-0udr-1952000000-93b87c57e9d7c5b651af	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 10V, Negative-QTOF	splash10-0ik9-0225900000-5839ebe11fd525053487	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 20V, Negative-QTOF	splash10-0udi-2389400000-f63db7eaf4d87d39b4e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 40V, Negative-QTOF	splash10-0f79-3393000000-f627a23d47f5a8f7ba07	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 10V, Negative-QTOF	splash10-03di-0000900000-cf79ebb36e3910558509	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 20V, Negative-QTOF	splash10-03di-0003900000-0fdc5098546b2ae20da0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 40V, Negative-QTOF	splash10-0ar0-3915000000-b69363fb64df4afdfa48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 10V, Positive-QTOF	splash10-014i-0005900000-ffaf065f4a1aa73f7403	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 20V, Positive-QTOF	splash10-014r-0009600000-ba5ddc32bfa05f1900e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-O-glucoside 40V, Positive-QTOF	splash10-014i-0209000000-1d8cc541a9f076065f72	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB016617

KNApSAcK ID

C00008296

Chemspider ID

13316152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18625123

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 Hesperetin 5-O-glucoside (HMDB0037535)

MOL for HMDB0037535 (Hesperetin 5-O-glucoside)

3D MOL for HMDB0037535 (Hesperetin 5-O-glucoside)

3D SDF for HMDB0037535 (Hesperetin 5-O-glucoside)

3D-SDF for HMDB0037535 (Hesperetin 5-O-glucoside)

PDB for HMDB0037535 (Hesperetin 5-O-glucoside)

3D PDB for HMDB0037535 (Hesperetin 5-O-glucoside)

SMILES for HMDB0037535 (Hesperetin 5-O-glucoside)

INCHI for HMDB0037535 (Hesperetin 5-O-glucoside)

Structure for HMDB0037535 (Hesperetin 5-O-glucoside)

3D Structure for HMDB0037535 (Hesperetin 5-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra