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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (77.0405,0.03603604);(85.03,0.02202202);(89.0403,0.01201201);(105.0351,0.03203203);(123.0458,0.2042042);(133.0304,0.15915916);(135.0456,0.02202202);(151.0405,0.04304304);(179.0348,1.0);(180.0395,0.01201201);(341.0872,0.08008008) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (89.0409,0.05305305);(105.0354,0.08608609);(133.0304,0.15515516);(177.0192,1.0);(177.3528,0.04104104);(339.0716,0.20620621) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (77.0405,0.036);(85.03,0.021);(89.0403,0.011);(105.0351,0.032);(123.0458,0.203);(133.0304,0.159);(135.0456,0.021);(151.0405,0.042);(179.0348,0.999);(180.0395,0.012);(341.0872,0.08) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (89.0409,0.053);(105.0354,0.086);(133.0304,0.154);(177.0192,0.999);(177.3528,0.04);(339.0716,0.205) |
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