Neochlorogenic acid
7783
Reference
Neochlorogenic acid Structure
Systematic / IUPAC Name: (1R,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
ID: Reference7783
Other Names:
trans-5-O-Caffeoyl-D-quinic acid;
trans-5-O-Caffeoylquinic acid;
trans-Neochlorogenic acid;
5-O-Caffeoylquinic acid;
5-Caffeoylquinic acid
; more
Formula: C16H18O9
Spectral Data
Neochlorogenic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 162 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 4/16/2018 10:14:38 AM |
Identificators
| 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 |
| InChI Key | CWVRJTMFETXNAD-NXLLHMKUSA-N |
| Canonical SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| CAS | 906332 |
| Splash | |
| Other Names |
trans-5-O-Caffeoyl-D-quinic acid; trans-5-O-Caffeoylquinic acid; trans-Neochlorogenic acid; 5-O-Caffeoylquinic acid; 5-Caffeoylquinic acid; 5-Caffeylquinic acid; Neochlorogenate; Nochlorogenic acid; Quinic acid, 5-caffeoyl, E-; (1R-(1α,3α,4α,5β))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid; (1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid; 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid; 5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid; Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy, (1R-(1α,3α,4α,5β))-; Cyclohexanecarboxylicacid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy,(1R,3R,4S,5R)- |
In Other Databases
| Wikipedia | Neochlorogenic_acid |
| ChEMBL | CHEMBL249450 |
| ChEBI | CHEBI:16384 |
| KEGG | C17147 |
| ChemSpider | 4444237 |
| ChemIDPlus | 000906332 |
| PubChem | 5280633 |