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1-O-Caffeoylglucose

CAT: 0931-T125866-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T125866-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13080-40-5
Target
Others
Related Pathways
Others
Bioactivity
1-O-Caffeoylglucose is a useful organic compound for research related to life sciences and the catalog number is T125866.
Smiles
OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C15H18O9
Molecular Weight
342.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Caffeoyl-beta-D-glucose

1-caffeoyl-beta-D-glucose is a cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of catechols, a cinnamate ester and a monosaccharide derivative. It is functionally related to a trans-caffeic acid.

CAS Number13080-40-5
PubChem CID5281761
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC15H18O9
Molecular Weight342.30
XLogP-0.6
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity454
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
InChIKey
WQSDYZZEIBAPIN-VBQORRLJSA-N
Chemical Structure
2D Structure
2D structure of 1-Caffeoyl-beta-D-glucose
CAS: 13080-40-5
CID: 5281761
Formula: C15H18O9
MW: 342.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.30
XLogP3-0.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass342.09508215
Monoisotopic Mass342.09508215
Topological Polar Surface Area157 Ų
Heavy Atom Count24
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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