Identification

PhytoHub ID
PHUB000240
Name
Esculin
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
(-)-esculin
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

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
31.39746013636982
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923549120067
pKa (strongest acidic)
8.116544190796061
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
BML00468MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00486MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00495MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00503MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00511MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81215MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81216MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
ML004001MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
PM000313ReSpectN/A Spectrum - 35, [M-H]-View Spectra
PM007404ReSpectN/A Spectrum - 35V, [M-H]-View Spectra
PR100475MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100940MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS125101ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS125102ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS125103ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS125104ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS125105ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS125106ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS125107ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS125108ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS125109ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS125110ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS125111ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS125112ReSpectN/A Spectrum - 60, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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