Chemistry:Neochlorogenic acid

Neochlorogenic acid

Names
Preferred IUPAC name (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Other names 5-O-Caffeoylquinic acid 3-O-Caffeoylquinic acid
Identifiers
CAS Number	906-33-2 N
3D model (JSmol)	Interactive image
ChEBI	CHEBI:16384 Y
ChEMBL	ChEMBL249450 Y
ChemSpider	4444237 Y
PubChem CID	5280633
UNII	O4601UER1Z N
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 Y Key: CWVRJTMFETXNAD-NXLLHMKUSA-N Y InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 Key: CWVRJTMFETXNAD-NXLLHMKUBY
SMILES O=C(O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C2
Properties
Chemical formula	C16H18O9
Molar mass	354.311 g·mol−1
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
N verify (what is YN ?)
Infobox references

Tracking categories (test):

• SizeSet

Neochlorogenic acid is a natural polyphenol found in some dried fruits and other plant sources, such as peaches. It is an isomer of chlorogenic acid; both of these are members of the caffeoylquinic acid class of molecules.