(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Compound number
MolPort-001-740-212
CAS number
327-97-9
IUPAC
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
IUPAC traditional
chlorogenic acid
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O |r|
InChI key
CWVRJTMFETXNAD-JUHZACGLSA-N
Molecular formula
Molecular weight
354.311
Solubility
not available

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More Information

Compound identifiers

Compound number
MolPort-001-740-212
CAS number
327-97-9

Names, Synonyms and 3rd Party Identifiers

Name
"1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid"
"3-O-Caffeoylquinic acid Heriguard NSC-407296"
(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid
(3R)-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxyl]-1S,4R,5R-trihydroxy-cyclohexanecarboxylic acid
1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid 3-[3,4-dihydroxycinnamate]
3-O-Caffeoylquinic acid Heriguard NSC-407296
3-O-Caffeoylquinic acidHeriguardNSC-407296
3-[[3-(3,4-dihydroxyphenyl)-1-oxy-2-propenyl]oxy]-1,4,5-trihydroxy-1, [1S-(1 a , 3 ß , 4 a , 5 a )]
3R-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1S,4R,5R-trihydroxy-cyclohexanecarboxylic acid
CHLOROGENIC ACID
CHLOROGENICACID
Chlorogenic acid hemihydrate
Chlorogenic acid   
Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)-
NSC 407296Heriguard
MFCD00003862

InChI

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
InChI key
CWVRJTMFETXNAD-JUHZACGLSA-N

Formula

Molecular formula
C16H18O9
Molecular weight
354.311

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