4-O-Feruloylquinic acid

HCID 10177048CAS 2613-86-7

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Basic information

Standard SMILES: COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O
InChIKey: VTMFDSJJVNQXLT-XQCMRRNBSA-N
Molecular formula: C17H20O9
Average molar mass: 368.3 g/mol
Monoisotopic mass: 368.11073222

Overview

4-O-feruloylquinic acid is an organic molecular entity.

Names & identifiers

Preferred name: 4-O-Feruloylquinic acid
IUPAC: trans-(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
English name: 4-O-Feruloylquinic acid
Molecular formula: C17H20O9
Molecular weight: 368.34

Names & synonyms

4-O-Feruloylquinic acid2613-86-7RefChem:10713254-Feruloylquinic acid4-O-feruloyl-D-quinic acid4-O-(E)-Feruloylquinic Acid (~90%)(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid96646-16-1(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acidO-Feruloylquinate[1R-[1a,3a,4a(E),5ss]]-1,3,5-Trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-Cyclohexanecarboxylic Acid;orb1297489

Show more names

4-Feruoylquinic acid4-O-Feruloylquinic acid, 10 mM in DMSO4-O-Feruloylquinic Acid DISCONTINUED. Please see F308985.4-Feruloylquinic acid,inhibit,4 O Feruloylquinic acid,Inhibitor,4OFeruloylquinic acid(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-((3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1α,3R,4α,5R)-(1alpha,3R,4alpha,5R)-1,3,5-Trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]cyclohexanecarboxylic acid

orb3178318SCHEMBL29638762CHEBI:18013CHEBI:176888CHEBI:189458DTXSID201369910HY-N6598TN1282

Database identifiers

CAS: 2613-86-7
PubChem CID: 10177048
DTXSID: DTXSID201369910
ChEBI: CHEBI:176888
Nikkaji: J691.349K

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 154 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 534

Physicochemical properties

Melting point: 195 · 195-196 °C(Solv: water (7732-18-5))
Boiling point: 656.1 · 656.1±55.0 °C(Predicted)
Density: 1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.07 · 4.07±0.50(Predicted)
form: Solid
color: White to off-white
Major Application: food and beveragespharmaceutical
InChI: InChI=1/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/t11-,12-,15-,17+/s3
InChIKey: VTMFDSJJVNQXLT-YYJRJVKZNA-N
SMILES: O([C@@H]1[C@@H](C[C@@](O)(C(=O)O)C[C@H]1O)O)C(=O)C=CC1C=CC(O)=C(OC)C=1 |&1:1,2,4,10,r|
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

Uses4-O-Feruloylquinic Acid is a methanolic extract of Murraya Paniculata leaves that exhibits antioxidant and antimicrobial properties against fungi, gram positive and gram negative bacteria.

Upstream & downstream products

Upstream raw materials

6-Oxabicyclo[3.2.1]octan-7-one, 1,3,4-trihydroxy-, (1S,3R,4R,5R)-Quinic acid Ferulic Acid

Suppliers50 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

銘瑞集團有限公司17318633522 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海纯优生物科技有限公司18302135232 18302135232 · [email protected]

Additional notes

DefinitionChEBI: 4-O-feruloylquinic acid is an organic molecular entity.

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