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Chlorogenic acid [3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid]

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Chlorogenic acid [3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid]
SpectraBase Compound ID 4XAhWXawdLQ
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+
InChIKey CWVRJTMFETXNAD-DUXPYHPUSA-N
Mol Weight 354.31 g/mol
Molecular Formula C16H18O9
Exact Mass 354.095082 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID C32gJ3xgxRX
Name Chlorogenic acid [3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid]
CAS Registry Number 327-97-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H18O9
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+
InChIKey CWVRJTMFETXNAD-DUXPYHPUSA-N
Molecular Weight 354.311 g/mol
SMILES Oc1c(cc(\C=C\C(OC2C(C(CC(C2)(C(=O)O)O)O)O)=O)cc1)O
SPLASH splash10-03e9-2900000000-d6babd43edc17c531b1a
Source of Spectrum KO-1-46-11
Synonyms Chlorogenic acid 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate) 3-(3,4-Dihydroxycinnamoyl)quinic acid 3-Caffeoylquinic acid 3-O-(3,4-dihydroxycinnamoyl)-D-quinic acid 3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid 3-O-caffeoylquinic acid 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid 3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid 5-O-(3,4-dihydroxycinnamoyl)-L-quinic acid Chlorogenate Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))- Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- Heriguard Hlorogenic acid Isochlorogenic acid [1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid CCRIS 1400 EINECS 206-325-6 NSC 407296 NSC 70861
Wiley ID 1344322