3-O-Caffeoylshikimic acid

Base Information

• Chemical Name: 3-O-Caffeoylshikimic acid
• CAS No.: 180981-12-8
• Molecular Formula: C16H16O8
• Molecular Weight: 336.29
• UNII: K891CTV013
• Nikkaji Number: J1.974.725E
• Wikidata: Q27282084
• Mol file: 180981-12-8.mol

Synonyms:3-O-Caffeoylshikimic acid;3-caffeoylshikimic acid;180981-12-8;3-Csa;trans-3-o-Caffeoylshikimic acid;K891CTV013;UNII-K891CTV013;(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid;1-Cyclohexene-1-carboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (3R,4S,5R)-;1-Cyclohexene-1-carboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-, (3R-(3alpha(E),4alpha,5beta))-;caffeoyl shikimic acid;CHEBI:175268;AKOS040735525;Q27282084;1-CYCLOHEXENE-1-CARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-4,5-DIHYDROXY-, (3R-(3.ALPHA.(E),4.ALPHA.,5.BETA.))-;1178525-55-7

Chemical Property of 3-O-Caffeoylshikimic acid

Chemical Property:

• PKA: 4.27±0.70(Predicted)
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 336.08451746
• Heavy Atom Count: 24
• Complexity: 540

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
• Isomeric SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O