Identification

PhytoHub ID
PHUB000587
Name
Cinnamoyl glucose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.302
Monoisotopic Mass
310.10525292
Chemical Formula
C15H18O7
IUPAC Name
(2S,3S,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate
InChI Key
POOVYWIYTSHEES-XMEJZXEJSA-N
InChI Identifier
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15-/m0/s1
SMILES
OC[C@@H]1O[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
9.42e+00 g/l
LogS (ALOGPS)
-1.52
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
116.45000000000002
Refractivity
75.49110000000003
Polarizability
30.19958871967373
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981079852824804
pKa (strongest acidic)
11.30168425282899
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Hexoses
Alternative Parent Names
["Carbonyl compounds", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hemiacetals", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hemiacetal", "Hexose monosaccharide", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Styrene"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP008183MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

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

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