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3-O-(E)-Feruloylquinic Acid

CAT: 0572-TRC-F308980-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F308980-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
62929-69-5
Synonyms
(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic Acid; [1S-[1α,3α,4α,5β(E)]]-1,3,4-Trihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic Acid;
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
O=C(O[C@H]1[C@H](O)[C@H](O)C[C@](C(O)=O)(O)C1)/C=C/C2=CC=C(O)C(OC)=C2
Molecular Formula
C17H20O9
Molecular Weight
368.34
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-O-Feruloylquinic acid

3-O-feruloyl-D-quinic acid is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It is functionally related to a (-)-quinic acid and a trans-ferulic acid.

CAS Number62929-69-5
PubChem CID9799386
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Molecular FormulaC17H20O9
Molecular Weight368.3
XLogP-0.1
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity548
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
InChIKey
RAGZUCNPTLULOL-KJJWLSQTSA-N
Chemical Structure
2D Structure
2D structure of 3-O-Feruloylquinic acid
CAS: 62929-69-5
CID: 9799386
Formula: C17H20O9
MW: 368.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.3
XLogP3-0.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass368.11073221
Monoisotopic Mass368.11073221
Topological Polar Surface Area154 Ų
Heavy Atom Count26
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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