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 ;
3D model (JSmol)	Interactive image;
ChEBI	CHEBI:16384 ;
ChEMBL	ChEMBL249450 ;
ChemSpider	4444237 ;
ECHA InfoCard	100.011.816
PubChem CID	5280633;
UNII	O4601UER1Z ;
CompTox Dashboard (EPA)	DTXSID301347903 ;
	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 Key: CWVRJTMFETXNAD-NXLLHMKUSA-N ; 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). verify (what is ?) Infobox references

Neochlorogenic acid is a natural polyphenol found in some dried fruits and other plant sources, such as peaches.^[1] It is an isomer of chlorogenic acid; both of these are members of the caffeoylquinic acid class of molecules.

References

^ Infante, Rodrigo; Contador, Loreto; Rubio, Pía; Aros, Danilo; Peña-Neira, Álvaro (July–September 2011). "Postharvest sensory and phenolic characterization of 'Elegant Lady' and 'Carson' peaches". Chilean Journal of Agricultural Research. 71 (3): 445–451. doi:10.4067/S0718-58392011000300016.

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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
ECHA InfoCard	100.011.816
PubChem CID	5280633
UNII	O4601UER1Z^N
CompTox Dashboard (EPA)	DTXSID301347903
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