precursor
Showing entry for Hesperidin
Identification
- PhytoHub ID
- PHUB000381
- Name
- Hesperidin
- Synonyms
- Ciratin
- Hesperetin 7-O-rutinoside
- CAS Number
- Not Available
- Average Mass
- 610.565
- Monoisotopic Mass
- 610.189770395
- Chemical Formula
- C28H34O15
- IUPAC Name
- 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
- InChI Key
- QUQPHWDTPGMPEX-LLHRBZKSSA-N
- 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
- SMILES
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.69e+00 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- -0.27
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 234.28999999999996
- Refractivity
- 140.76700000000005
- Polarizability
- 60.28645388318273
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6121823516836606
- pKa (strongest acidic)
- 8.609445995469542
External Links
- PubChem
- 119422
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
Record ID | Source | Description | View |
---|---|---|---|
BML00642 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00653 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00664 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML00674 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00682 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00690 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML81385 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML81386 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
FIO00483 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00484 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00485 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00486 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00487 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
FIO00488 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00489 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00490 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00491 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00492 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
PM000507 | ReSpect | N/A Spectrum - 35%, [M+H]+ | View Spectra |
PR100354 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100801 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PS084907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS084908 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
PS084909 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
PS084910 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
PS084911 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
PS084912 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
TY000026 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
TY000027 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
TY000035 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+H]+ | View Spectra |
TY000036 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+H]+ | View Spectra |
TY000205 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
TY000206 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Grapefruit juice | Beverages, Non-alcoholic | Publications | Show | |
Orange juice | Beverages, Non-alcoholic | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Hesperidin | Hesperetin | human | plasma, urine | C16H14O6 | 302.079038171 | |||
Hesperidin | 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid | human | urine (major) | C10H12O5 | 212.068473486 | Publications | ||
Hesperidin | Hesperetin 3',7-O-diglucuronide | rat | plasma, urine | C28H30O18 | 654.143214126 | Publications | ||
Hesperidin | Hesperetin 3'-O-glucuronide | human rat | plasma, urine | C22H22O12 | 478.111126148 | Publications | ||
Hesperidin | Hesperetin 3'-O-sulfate | human | plasma, urine | C16H14O9S | 382.035852736 | Publications | ||
Hesperidin | Hesperetin 5,7-O-diglucuronide | human rat | plasma, urine | C28H30O18 | 654.143214126 | Publications | ||
Hesperidin | Hesperetin 7-O-glucuronide | human rat | plasma, urine | C22H22O12 | 478.111126148 | Publications | ||
Hesperidin | Hesperetin sulfoglucuronide | human rat | plasma, urine | C22H22O15S | 558.4722484 | Publications | ||
Hesperidin | Hesperetin-O-sulfate | human | plasma, urine | C16H14O9S | 382.3463889 | Publications | ||
Hesperidin | Dihydroisoferulic acid | in vitro (human) | Not Available | C10H12O4 | 196.073558866 | Publications |