AG00I681

327-97-9 | (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

AG00I681

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CAS Number	327-97-9
Catalog Number	AG00I681(AGN-PC-0R86P1)
Chemical Name	(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
EC Number	206-325-6
IUPAC Name	(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
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-JUHZACGLSA-N
MDL Number	MFCD00003862
Molecular Formula	C16H18O9
Molecular Weight	354.3087
SMILES	OC=1C=C(C=CC1O)C=CC(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O)O
UNII	318ADP12RI
Synonyms	3 Caffeoylquinic Acid, 3-Caffeoylquinic Acid, Acid, 3-Caffeoylquinic, Acid, Chlorogenic, Chlorogenic Acid, CHLOROGENIC ACID, 327-97-9, 3-O-Caffeoylquinic acid, 3-(3,4-Dihydroxycinnamoyl)quinic acid, 3-Caffeoylquinic acid, Chlorogenate, Heriguard, Hlorogenic acid, Caffeoyl quinic acid, NSC-407296, 3-Caffeoylquinate, UNII-318ADP12RI, 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid, NSC 407296, CCRIS 1400, Chlorogenic acid (8CI), EINECS 206-325-6, MFCD00003862, NSC 70861, 3-trans-Caffeoylquinic acid, 318ADP12RI, CHEMBL284616, CHEBI:16112, 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate), 3-(3,4-Dihydroxycinnamoyl)quinate, trans-5-O-caffeoyl-D-quinate, 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-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-, 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid, 5-CQA, 202650-88-2, trans-5-O-Caffeoylquinic acid, Chlorogenicacid, 3-O-caffeoyl-D-quinic acid, NSC-70861, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate, 5-Caffeoylquinic acid, 3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid, 5-caffeoyl quinic acid, (1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid, (1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid, (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid, [1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid, [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid, Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-, 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-(1alpha,3beta,4alpha,5alpha)]-, CP chlorogenic acid, 5-O-Caffeoylquinic acid, (+)-Chlorogenic acid, Chlorogenic acid [MI], Chlorogenic acid [WHO-DD], Hlorogenate, Chlorogenic acid, 98%, predominantly trans, from coffee seeds, NSC70861, Caffetannic acid, Chlorogenic-acid, Chlorogenic?acid, NSC407296, caffeoylquinic acid, trans-Caffeic acid 5-o-D-quinate, AK-49688, Prestwick_112, Hoodia Chinese Extract, PubChem13036, Chlorogenic acid, Chiral, Prestwick2_000427, Prestwick3_000427, Spectrum5_000733, Honeysuckle Flower Extract, bmse000387, Quinic acid, 5-caffeoyl-, AC1LX54Y, 3-CQA, SCHEMBL19466, BSPBio_000414, BSPBio_003353, SPECTRUM210800, MLS002153805, BIDD:ER0453, 3-CQ, BPBio1_000456, Quinic acid, 3-caffeoyl-, E-, ACon1_000581, CHEBI:95271, Chlorogenic acid (constituent of st. john's wort) [DSC], CWVRJTMFETXNAD-JUHZACGLSA-N, HMS1569E16, HMS1923C11, HMS2096E16, HMS2235F03, HMS3649E06, ACT03375, ALBB-030169, HY-N0055, ZINC2138728, BDBM50327036, CC-919, CC0158, CCG-38471, s2280, AKOS015955866, AC-6032, Chlorogenic acid, >=95% (titration), CS-3766, DB12029, LS-1202, MCULE-8135887819, RL03176, SDCCGMLS-0066467.P001, NCGC00168941-01, NCGC00168941-02, NCGC00168941-03, (1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID, AJ-33519, AS-12284, BC202916, Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC], Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-, SC-13943, SMR000857273, ST2419179, TL8001703, C00852, J10338, K-7597, 327C979, SR-01000841185, SR-01000946600, D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43, SR-01000841185-4, SR-01000946600-1, BRD-K47114202-001-06-2, I04-11738, 32CF6D13-8F08-485F-B79E-F8A6AC318E07, Chlorogenic acid, primary pharmaceutical reference standard, Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard, Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard, 3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid, 3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid, (1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic 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-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid, (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic 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,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid, edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid, Acide Chlorogenic, Acid, Chlorogenic, Isochlorogenic acid, trans-Chlorogenic acid, 3 Caffeoylquinic Acid, Acid, 3-Caffeoylquinic, Chlorogenic Acid Hydrate, D02HCQ, Chlorogenic acid hemihydrate, C16H18O9, c0181, ACN-035511, C16-H18-O9, CID1794427, D002726, Chlorogenic acid, 98%, from Eucommia ulmoides Oliver - 1G 1g, Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1alpha,3beta,4alpha,5alpha))-, CGA, cha,

Complexity	534
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	1
Exact Mass	354.095g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	354.311g/mol
Monoisotopic Mass	354.095g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	165A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number