Identification

PhytoHub ID
PHUB000247
Name
Scopolin
Synonyms
  • Murrayin
CAS Number
Not Available
Average Mass
354.311
Monoisotopic Mass
354.09508216
Chemical Formula
C16H18O9
IUPAC Name
scopolin
InChI Key
SGTCGCCQZOUMJJ-YMILTQATSA-N
InChI Identifier
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
SMILES
COC1=CC2=C(OC(=O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.61e+00 g/l
LogS (ALOGPS)
-1.80
LogP (ALOGPS)
-0.56
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
134.91000000000003
Refractivity
82.1371
Polarizability
33.775528156175994
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923549436046
pKa (strongest acidic)
12.200013122172644
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
PM018131ReSpectN/A Spectrum - 15->55V, [M+H]+View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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