Esculin
precursor
Showing entry for Esculin
Identification
- PhytoHub ID
- PHUB000240
- Name
- Esculin
- Systematic Name
- Not Available
- Synonyms
- 6,7-Dihydroxycoumarin 6-beta-D-glucopyranoside
- Aesculin
- Bicolorin
- Crataegin
- Esculoside
- CAS Number
- Not Available
- Average Mass
- 340.284
- Monoisotopic Mass
- 340.079432095
- Chemical Formula
- C15H16O9
- IUPAC Name
- 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
- InChI Key
- XHCADAYNFIFUHF-TVKJYDDYSA-N
- InChI Identifier
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Esculin
Calculated Properties
- Solubility (ALOGPS)
- 1.03e+01 g/l
- LogS (ALOGPS)
- -1.52
- LogP (ALOGPS)
- -0.53
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 145.91
- Refractivity
- 77.65480000000001
- Polarizability
- 31.583046709649228
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923549120067
- pKa (strongest acidic)
- 8.116544190796061
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00468 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00486 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML00495 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00503 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00511 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML81215 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML81216 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| ML004001 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
| PM000313 | ReSpect | N/A Spectrum - 35, [M-H]- | View Spectra |
| PM007404 | ReSpect | N/A Spectrum - 35V, [M-H]- | View Spectra |
| PR100475 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100940 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS125101 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS125102 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS125103 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS125104 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS125105 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS125106 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
| PS125107 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS125108 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS125109 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS125110 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS125111 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS125112 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sweet basil | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available