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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:45 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003265

Secondary Accession Numbers

HMDB03265

Metabolite Identification

Common Name

Hesperidin

Description

Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID:11746857 ).

Structure

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

HMDB03236.mol
  Mrv1652305271900152D          

 43 47  0  0  0  0            999 V2000
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 36 42  1  0  0  0  0
  1 34  1  6  0  0  0
  5 43  1  0  0  0  0
M  END

HMDB0003265
     RDKit          3D
Hesperidin
 77 81  0  0  0  0  0  0  0  0999 V2000
    9.4341    3.5854    3.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    3.7751    2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    2.6925    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547    1.4436    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    0.3689    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    0.5630    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.6008    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7312   -0.5335   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4936   -2.5281   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.8275   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB03236.mol
  Mrv1652305271900152D          

 43 47  0  0  0  0            999 V2000
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   -4.6441    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0730    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0730    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3585    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3585    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  6  0  0  0
 22 20  1  6  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 31  1  1  0  0  0
 16 32  1  1  0  0  0
 15 33  1  6  0  0  0
 12 14  1  0  0  0  0
  7 12  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 40 41  1  0  0  0  0
 37 40  1  0  0  0  0
 36 42  1  0  0  0  0
  1 34  1  6  0  0  0
  5 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003265

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1

> <INCHI_KEY>
QUQPHWDTPGMPEX-UNZJSITISA-N

> <FORMULA>
C28H34O15

> <MOLECULAR_WEIGHT>
610.5606

> <EXACT_MASS>
610.189770418

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.87068866808306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.31455698766666607

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.819837030926854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.609445995469539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
140.767

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hesperidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003265
     RDKit          3D
Hesperidin
 77 81  0  0  0  0  0  0  0  0999 V2000
    9.4341    3.5854    3.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    3.7751    2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    2.6925    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547    1.4436    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    0.3689    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    0.5630    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.6008    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7312   -0.5335   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -1.7007   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -2.5281   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.8275   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -2.4315   -1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -2.9510   -3.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.5373   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -2.0254   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.0873    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -2.6145   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.6934   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.9701   -1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6081   -1.3154   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.0542   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    0.7857   -1.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4435    1.4676    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818    2.4257    0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0015    3.0999    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    3.4650   -0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1594    4.7259   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    3.1682   -1.8167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2388    3.2664   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279    1.7268   -2.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7764    1.4648   -3.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -3.4755   -1.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7610   -3.7363   -2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -4.1399   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2312   -3.6862    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -3.8652    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0910   -4.9671    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.4101    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -1.2961    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.6925    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    1.8071    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    2.9004    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    4.1624    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    4.5259    3.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    2.7890    4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    3.1466    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    1.2898    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -0.5791    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177   -1.5377    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   -0.5347   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    0.4134   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -2.9467   -3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -3.0159   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.8975   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.5475   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -1.8023   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -1.5069   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    0.0846   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    2.0180    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    2.4412    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    4.0370    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    3.3038    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346    3.5679   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507    5.2399    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    3.8293   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    3.9548   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    1.6151   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    1.8178   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -3.8660   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -4.2578   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -5.2313   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.0759    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -3.6382    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -5.3589    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -1.0156    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    1.9530    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    4.9219    2.2421 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
 12 14  1  0
 14 15  2  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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 19 55  1  6
 20 56  1  0
 20 57  1  0
 22 58  1  1
 24 59  1  1
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  6
 27 64  1  0
 28 65  1  6
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  6
 33 70  1  0
 34 71  1  6
 35 72  1  0
 36 73  1  1
 37 74  1  0
 38 75  1  0
 41 76  1  0
 43 77  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03236.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.002  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.002  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.668  -4.235   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.667   0.385   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.334   0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.334  -2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.002   0.385   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.335  -0.385   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.669   1.925   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.669   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.003  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.336   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.336   1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.003   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.003   4.235   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.670   2.695   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.670  -0.385   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.003  -1.925   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.334  -4.235   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.667  -2.695   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.335   0.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.335   1.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.669   2.695   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.003   1.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.003   0.385   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.336   2.695   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.670   1.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.669   4.235   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.001  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2   10   34                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    3                                                            
CONECT   12   14    7                                                       
CONECT   13   14   18                                                       
CONECT   14   13   15   12                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   13   19                                                  
CONECT   19   20   18                                                       
CONECT   20   22   19                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   20                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   17                                                            
CONECT   32   16                                                            
CONECT   33   15                                                            
CONECT   34   35   39    1                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   41   37                                                       
CONECT   41   40                                                            
CONECT   42   36                                                            
CONECT   43    5                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0003265
HETATM    1  C1  UNL     1       9.434   3.585   3.542  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.172   3.775   2.940  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.555   2.693   2.343  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.155   1.444   2.331  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.515   0.369   1.726  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.290   0.563   1.144  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.617  -0.601   0.491  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.731  -0.533  -1.000  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.009  -1.701  -1.583  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.494  -2.528  -2.367  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.602  -1.828  -1.152  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.670  -2.432  -1.955  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.947  -2.951  -3.186  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.338  -2.537  -1.513  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.026  -2.025  -0.285  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.256  -2.087   0.220  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.349  -2.614  -0.451  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.425  -1.693  -0.444  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.228  -1.970  -1.525  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.608  -1.315  -1.358  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.426   0.054  -1.240  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.573   0.786  -1.060  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.444   1.468   0.143  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.382   2.426   0.382  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.002   3.100   1.699  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.495   3.465  -0.700  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.159   4.726  -0.174  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.543   3.168  -1.817  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.239   3.266  -1.314  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.728   1.727  -2.232  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.776   1.465  -3.238  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.433  -3.476  -1.629  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.761  -3.736  -2.031  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.254  -4.140  -0.283  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.231  -3.686   0.600  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.890  -3.865   0.265  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.091  -4.967   0.080  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.016  -1.410   0.511  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.323  -1.296   0.100  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.282  -0.692   0.886  1.00  0.00           O  
HETATM   41  C27 UNL     1       5.726   1.807   1.174  1.00  0.00           C  
HETATM   42  C28 UNL     1       6.322   2.900   1.761  1.00  0.00           C  
HETATM   43  O15 UNL     1       5.760   4.162   1.795  1.00  0.00           O  
HETATM   44  H1  UNL     1       9.833   4.526   3.979  1.00  0.00           H  
HETATM   45  H2  UNL     1       9.318   2.789   4.321  1.00  0.00           H  
HETATM   46  H3  UNL     1      10.108   3.147   2.769  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.129   1.290   2.793  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.007  -0.579   1.736  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.118  -1.538   0.812  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.802  -0.535  -1.307  1.00  0.00           H  
HETATM   51  H8  UNL     1       5.287   0.413  -1.346  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.808  -2.947  -3.645  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.606  -3.016  -2.146  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.194  -2.898  -1.500  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.787  -1.547  -2.427  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.084  -1.802  -0.513  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.167  -1.507  -2.286  1.00  0.00           H  
HETATM   58  H15 UNL     1      -6.431   0.085  -1.056  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.412   2.018   0.556  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.310   2.441   2.300  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.450   4.037   1.524  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.858   3.304   2.343  1.00  0.00           H  
HETATM   63  H20 UNL     1      -7.535   3.568  -1.072  1.00  0.00           H  
HETATM   64  H21 UNL     1      -6.951   5.240   0.107  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.702   3.829  -2.668  1.00  0.00           H  
HETATM   66  H23 UNL     1      -4.255   3.955  -0.624  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.717   1.615  -2.726  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.912   1.818  -2.934  1.00  0.00           H  
HETATM   69  H26 UNL     1      -2.749  -3.866  -2.380  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.807  -4.258  -2.852  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.379  -5.231  -0.439  1.00  0.00           H  
HETATM   72  H29 UNL     1      -4.106  -4.076   1.494  1.00  0.00           H  
HETATM   73  H30 UNL     1      -1.887  -3.638   1.365  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.746  -5.359   0.917  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.735  -1.016   1.479  1.00  0.00           H  
HETATM   76  H33 UNL     1       4.750   1.953   0.707  1.00  0.00           H  
HETATM   77  H34 UNL     1       6.251   4.922   2.242  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   41
CONECT    7    8   40   49
CONECT    8    9   50   51
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   52
CONECT   14   15   15   53
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   36   54
CONECT   18   19
CONECT   19   20   32   55
CONECT   20   21   56   57
CONECT   21   22
CONECT   22   23   30   58
CONECT   23   24
CONECT   24   25   26   59
CONECT   25   60   61   62
CONECT   26   27   28   63
CONECT   27   64
CONECT   28   29   30   65
CONECT   29   66
CONECT   30   31   67
CONECT   31   68
CONECT   32   33   34   69
CONECT   33   70
CONECT   34   35   36   71
CONECT   35   72
CONECT   36   37   73
CONECT   37   74
CONECT   38   39   39   75
CONECT   39   40
CONECT   41   42   42   76
CONECT   42   43
CONECT   43   77
END

HMDB0003265
     RDKit          3D
Hesperidin
 77 81  0  0  0  0  0  0  0  0999 V2000
    9.4341    3.5854    3.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    3.7751    2.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    2.6925    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547    1.4436    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    0.3689    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    0.5630    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.6008    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7312   -0.5335   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -1.7007   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -2.5281   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.8275   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -2.4315   -1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -2.9510   -3.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.5373   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -2.0254   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.0873    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -2.6145   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.6934   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.9701   -1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6081   -1.3154   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.0542   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    0.7857   -1.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4435    1.4676    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818    2.4257    0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0015    3.0999    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    3.4650   -0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1594    4.7259   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    3.1682   -1.8167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2388    3.2664   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279    1.7268   -2.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7764    1.4648   -3.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -3.4755   -1.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7610   -3.7363   -2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -4.1399   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2312   -3.6862    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -3.8652    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0910   -4.9671    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.4101    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -1.2961    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.6925    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    1.8071    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    2.9004    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    4.1624    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    4.5259    3.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    2.7890    4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    3.1466    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    1.2898    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -0.5791    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177   -1.5377    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   -0.5347   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    0.4134   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -2.9467   -3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -3.0159   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.8975   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.5475   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -1.8023   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -1.5069   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    0.0846   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    2.0180    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    2.4412    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    4.0370    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    3.3038    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346    3.5679   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507    5.2399    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    3.8293   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    3.9548   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    1.6151   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    1.8178   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -3.8660   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -4.2578   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -5.2313   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.0759    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -3.6382    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -5.3589    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -1.0156    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    1.9530    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    4.9219    2.2421 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
 12 14  1  0
 14 15  2  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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 19 55  1  6
 20 56  1  0
 20 57  1  0
 22 58  1  1
 24 59  1  1
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  6
 27 64  1  0
 28 65  1  6
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  6
 33 70  1  0
 34 71  1  6
 35 72  1  0
 36 73  1  1
 37 74  1  0
 38 75  1  0
 41 76  1  0
 43 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Rhamnoglucoside, hesperetin	HMDB
Hesperetin 7-rhamnoglucoside	HMDB
Hesperetin-7-rutinoside	HMDB
Atripliside b	HMDB
Hesperetin 7 rhamnoglucoside	HMDB
Hesperetin 7 rutinoside	HMDB
(2S)-Hesperidin	HMDB
(S)-(-)-Hesperidin	HMDB
Cirantin	HMDB
Ciratin	HMDB
Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-a-L-rhamnosyl-D-glucoside) (7ci)	HMDB
Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7ci)	HMDB
Hesper bitabs	HMDB
Hesperetin 7-O-rutinoside	HMDB
Hesperetin-rutinoside	HMDB
Hesperidine	HMDB
Hesperidoside	HMDB
Hesperitin-7-rhamnoglucoside	HMDB
2S, Hesperidin	MeSH
Hesperidin 2S	MeSH
Hesperidin	MeSH

Chemical Formula

C₂₈H₃₄O₁₅

Average Molecular Weight

610.5606

Monoisotopic Molecular Weight

610.189770418

IUPAC Name

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

Traditional Name

hesperidine

CAS Registry Number

520-26-3

SMILES

COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1

InChI Key

QUQPHWDTPGMPEX-UNZJSITISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Intestine (HMDB: HMDB0003265)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Cellular substructure

Cytoplasm (HMDB: HMDB0003265)

Source

Exogenous

Exogenous (HMDB: HMDB0003265)

Food

Beverage

Other beverage

Fruit juice (FooDB: FOOD00763)

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Not Available

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Analgesic (HMDB: HMDB0003265)

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0003265)
Antioxidant (HMDB: HMDB0003265)

Antiviral agent (HMDB: HMDB0003265)
Central nervous system depressant (HMDB: HMDB0003265)

Agriculture

Pesticide (HMDB: HMDB0003265)

Biological role

Hormone antagonist (HMDB: HMDB0003265)
Calcium antagonist (HMDB: HMDB0003265)
Anti LDL (HMDB: HMDB0003265)
Anti allergenic (HMDB: HMDB0003265)
Anti bradykinic (HMDB: HMDB0003265)
Anti capillary-fragility (HMDB: HMDB0003265)
Anti-DNA (HMDB: HMDB0003265)
Anti flu (HMDB: HMDB0003265)
Anti histaminic (HMDB: HMDB0003265)
Anti-inflammatory (HMDB: HMDB0003265)
Anti leukotriene (HMDB: HMDB0003265)
Anti-RNA (HMDB: HMDB0003265)
Anti stomatitic (HMDB: HMDB0003265)
Anti triglyceride (HMDB: HMDB0003265)
Anti ulcer (HMDB: HMDB0003265)
Anti vaccinia (HMDB: HMDB0003265)
Anxiolytic (HMDB: HMDB0003265)
Capillariprotective (HMDB: HMDB0003265)
Catabolic (HMDB: HMDB0003265)
Choleretic (HMDB: HMDB0003265)
Hypolipidemic (HMDB: HMDB0003265)
Pro HLDL (HMDB: HMDB0003265)
Vasopressor (HMDB: HMDB0003265)

Modulator

Inhibitor

EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor (HMDB: HMDB0003265)

Enzyme inhibitor

Lipoxygenase inhibitor (HMDB: HMDB0003265)
Cyclooxygenase inhibitor (HMDB: HMDB0003265)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	262 °C	Not Available
Boiling Point	930.00 to 931.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2125 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.212 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.69 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.31	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.77 m³·mol⁻¹	ChemAxon
Polarizability	59.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.246	30932474
DeepCCS	[M-H]-	225.471	30932474
DeepCCS	[M-2H]-	259.504	30932474
DeepCCS	[M+Na]+	233.524	30932474
AllCCS	[M+H]+	235.0	32859911
AllCCS	[M+H-H2O]+	233.9	32859911
AllCCS	[M+NH4]+	235.9	32859911
AllCCS	[M+Na]+	236.2	32859911
AllCCS	[M-H]-	228.0	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	233.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperidin	COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O	5629.0	Standard polar	33892256
Hesperidin	COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O	4815.8	Standard non polar	33892256
Hesperidin	COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O	5408.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperidin,1TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4980.4	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4940.5	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4912.5	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #4	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4925.6	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #5	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4936.6	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #6	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4933.8	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #7	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4941.0	Semi standard non polar	33892256
Hesperidin,1TMS,isomer #8	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4960.9	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4863.8	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #10	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4767.0	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #11	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4783.1	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #12	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4768.2	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #13	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4787.6	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #14	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4776.1	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #15	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4765.7	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #16	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4753.5	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #17	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4741.2	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #18	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4756.5	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #19	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4792.1	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4849.6	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #20	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4767.2	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #21	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4744.2	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #22	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4782.9	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #23	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4808.6	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #24	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4783.0	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #25	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4819.4	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #26	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4793.0	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #27	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4803.3	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #28	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4817.2	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4816.7	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #4	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4841.5	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #5	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4848.6	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #6	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4826.1	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #7	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4865.3	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #8	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4810.7	Semi standard non polar	33892256
Hesperidin,2TMS,isomer #9	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4749.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4715.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #10	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4678.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #11	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4718.3	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #12	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4711.9	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #13	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4683.7	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #14	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4662.6	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #15	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4695.3	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #16	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4704.1	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #17	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4674.0	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #18	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4721.7	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #19	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4709.3	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4688.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #20	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4745.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #21	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4730.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #22	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4641.5	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #23	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4657.1	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #24	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4669.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #25	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4658.3	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #26	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4674.7	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #27	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4659.9	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #28	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4640.1	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #29	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4621.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4712.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #30	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4651.7	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #31	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4653.9	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #32	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4634.7	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #33	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4667.1	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #34	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4652.4	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #35	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4693.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #36	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4671.9	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #37	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4658.5	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #38	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4650.5	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #39	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4647.7	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #4	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4715.9	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #40	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4656.4	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #41	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4654.4	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #42	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4631.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #43	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4669.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #44	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4640.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #45	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4676.9	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #46	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4651.3	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #47	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4660.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #48	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4645.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #49	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4676.1	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #5	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4689.4	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #50	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4652.1	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #51	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4686.0	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #52	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4668.3	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #53	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4664.6	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #54	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4699.6	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #55	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4719.5	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #56	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4684.8	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #6	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4740.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #7	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4690.0	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #8	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4702.2	Semi standard non polar	33892256
Hesperidin,3TMS,isomer #9	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4707.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4607.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #10	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4626.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #11	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4603.5	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #12	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4651.5	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #13	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4624.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #14	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4650.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #15	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4647.7	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #16	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4637.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #17	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4614.0	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #18	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4589.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #19	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4636.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4620.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #20	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4623.4	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #21	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4594.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #22	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4644.7	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #23	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4619.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #24	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4651.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #25	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4640.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #26	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4631.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #27	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4600.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #28	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4656.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #29	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4607.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4628.4	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #30	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4637.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #31	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4626.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #32	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C	4623.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #33	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4653.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #34	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4647.4	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #35	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4681.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #36	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4584.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #37	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4572.5	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #38	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4568.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #39	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4591.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #4	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4604.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #40	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4583.0	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #41	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4575.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #42	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4602.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #43	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4584.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #44	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4611.7	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #45	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4604.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #46	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	4589.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #47	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4560.7	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #48	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4615.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #49	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4572.4	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #5	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4648.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #50	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4600.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #51	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4586.9	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #52	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4575.5	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #53	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4605.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #54	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4593.0	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #55	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4629.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #56	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4586.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #57	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4575.7	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #58	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4610.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #59	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4582.4	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #6	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4632.1	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #60	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4603.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #61	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4598.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #62	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O	4588.0	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #63	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4615.4	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #64	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4607.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #65	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4618.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #66	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O	4584.2	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #67	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4607.5	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #68	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4605.7	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #69	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O	4634.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #7	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4609.3	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #70	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4627.6	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #8	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4596.8	Semi standard non polar	33892256
Hesperidin,4TMS,isomer #9	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4629.4	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5214.8	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5190.6	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5160.8	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #4	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5163.5	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #5	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5168.1	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #6	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	5174.5	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #7	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5180.3	Semi standard non polar	33892256
Hesperidin,1TBDMS,isomer #8	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5197.0	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	5292.1	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #10	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5230.5	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #11	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5246.3	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #12	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	5252.5	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #13	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5246.8	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #14	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5239.9	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #15	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5225.4	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #16	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5227.6	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #17	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	5228.4	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #18	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5224.1	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #19	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5237.0	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5292.6	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #20	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5219.1	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #21	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	5224.3	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #22	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5225.7	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #23	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5243.7	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #24	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O	5236.1	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #25	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5245.6	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #26	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5250.5	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #27	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5249.7	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #28	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5251.7	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5263.4	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #4	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5269.5	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #5	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5268.5	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #6	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5267.6	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #7	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5281.9	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #8	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5268.8	Semi standard non polar	33892256
Hesperidin,2TBDMS,isomer #9	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O	5218.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-7432290000-b2e363b3a4573c409d87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (1 TMS) - 70eV, Positive	splash10-066r-7330019000-b63391bb7f1e41c9f778	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperidin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 40V, Negative-QTOF	splash10-0a4i-0960000000-19057cfec7c79b016a55	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 10V, Negative-QTOF	splash10-0a4i-0960000000-19057cfec7c79b016a55	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 20V, Negative-QTOF	splash10-0a4i-0960000000-19057cfec7c79b016a55	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF , Negative-QTOF	splash10-0a4i-0960000000-19057cfec7c79b016a55	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 50V, Negative-QTOF	splash10-0a4i-0960000000-19057cfec7c79b016a55	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 30V, Negative-QTOF	splash10-0a4i-0960000000-19057cfec7c79b016a55	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 40V, Negative-QTOF	splash10-0udi-0009000000-283330c229581467aa8c	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 10V, Negative-QTOF	splash10-0a4i-0002009000-ef46dd12935025cc99f3	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 20V, Negative-QTOF	splash10-0udi-0009002000-4750b2aa846256abc7dc	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF , Negative-QTOF	splash10-0a4i-0010009000-7d463589853787a4d83a	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 50V, Negative-QTOF	splash10-0udi-0029000000-5abbbe61f9472ac9f446	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin ESI-TOF 30V, Negative-QTOF	splash10-0udi-0009000000-865b6028ed5cc1fd73d8	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-qTof , Positive-QTOF	splash10-0udi-2924000000-2288595ee1b67877de4b	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-QTOF , negative-QTOF	splash10-0a4i-0000009000-8c42f8adffac7d78b94c	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-QTOF , negative-QTOF	splash10-0zfr-0006009000-1f68460ef007fbd1cfa9	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0009002000-26d653ee690ce5c6cd20	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0009000000-a4d68b31e046fbf057d6	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0019000000-e9135e61d5aa11f40135	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hesperidin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0119003000-80c5f918f82d46fc1131	2018-05-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperidin 10V, Positive-QTOF	splash10-0udl-0449354000-fbc98e9137414ef7f9d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperidin 20V, Positive-QTOF	splash10-0udr-0798110000-16e3084699e73d1ab59d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperidin 40V, Positive-QTOF	splash10-0udj-0922000000-3a62c905fced57caf060	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperidin 10V, Negative-QTOF	splash10-0r00-5649448000-9cac05e933663578912d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperidin 20V, Negative-QTOF	splash10-0udi-3759130000-62395a3dbb85c7dd9d09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperidin 40V, Negative-QTOF	splash10-0udi-3698000000-d4e4fc069a84c3e6d9e0	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Hesperidin

METLIN ID

3678

PubChem Compound

53477767

PDB ID

Not Available

ChEBI ID

28775

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1108831

References

Synthesis Reference

Kometani T; Nishimura T; Nakae T; Takii H; Okada S Synthesis of neohesperidin glycosides and naringin glycosides by cyclodextrin glucanotransferase from an alkalophilic Bacillus species. Bioscience, biotechnology, and biochemistry (1996), 60(4), 645-9.

Material Safety Data Sheet (MSDS)

Not Available

General References

Kanaze FI, Kokkalou E, Georgarakis M, Niopas I: A validated solid-phase extraction HPLC method for the simultaneous determination of the citrus flavanone aglycones hesperetin and naringenin in urine. J Pharm Biomed Anal. 2004 Sep 21;36(1):175-81. [PubMed:15351063 ]
Nielsen IL, Chee WS, Poulsen L, Offord-Cavin E, Rasmussen SE, Frederiksen H, Enslen M, Barron D, Horcajada MN, Williamson G: Bioavailability is improved by enzymatic modification of the citrus flavonoid hesperidin in humans: a randomized, double-blind, crossover trial. J Nutr. 2006 Feb;136(2):404-8. [PubMed:16424119 ]
Li QS, Lou GY, Qian MZ: [Effect of hesperidin and rutin on oxidative modification of high density lipoprotein in vitro]. Zhong Xi Yi Jie He Xue Bao. 2004 Mar;2(2):115-6, 119. [PubMed:15339471 ]
Lee NK, Choi SH, Park SH, Park EK, Kim DH: Antiallergic activity of hesperidin is activated by intestinal microflora. Pharmacology. 2004 Aug;71(4):174-80. [PubMed:15240993 ]
Garg A, Garg S, Zaneveld LJ, Singla AK: Chemistry and pharmacology of the Citrus bioflavonoid hesperidin. Phytother Res. 2001 Dec;15(8):655-69. [PubMed:11746857 ]

Enzymes

Enzyme Details

1. Serine/threonine-protein kinase 12

General function:: Involved in protein kinase activity
Specific function:: May be directly involved in regulating the cleavage of polar spindle microtubules and is a key regulator for the onset of cytokinesis during mitosis. Component of the chromosomal passenger complex (CPC), a complex that acts as a key regulator of mitosis. The CPC complex has essential functions at the centromere in ensuring correct chromosome alignment and segregation and is required for chromatin-induced microtubule stabilization and spindle assembly. Phosphorylates 'Ser-10' and 'Ser-28' of histone H3 during mitosis. Required for kinetochore localization of BUB1 and SGOL1
Gene Name:: AURKB
Uniprot ID:: Q96GD4
Molecular weight:: 39280.1

References

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Showing metabocard for Hesperidin (HMDB0003265)

MOL for HMDB0003265 (Hesperidin)

3D MOL for HMDB0003265 (Hesperidin)

3D SDF for HMDB0003265 (Hesperidin)

3D-SDF for HMDB0003265 (Hesperidin)

PDB for HMDB0003265 (Hesperidin)

3D PDB for HMDB0003265 (Hesperidin)

SMILES for HMDB0003265 (Hesperidin)

INCHI for HMDB0003265 (Hesperidin)

Structure for HMDB0003265 (Hesperidin)

3D Structure for HMDB0003265 (Hesperidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References