Results for:
PubChem ID: 1794427

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

Compound Details

Synonymous names	CHLOROGENIC ACID 327-97-9 3-O-Caffeoylquinic acid Heriguard Chlorogenate 3-(3,4-Dihydroxycinnamoyl)quinic acid 3-Caffeoylquinic acid Hlorogenic acid trans-Chlorogenic acid CP chlorogenic acid Caffeoyl quinic acid Chlorogenicacid NSC-407296 5-CQA (+)-Chlorogenic acid CCRIS 1400 Chlorogenic acid [MI] 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid trans-Caffeic acid 5-o-D-quinate 202650-88-2 EINECS 206-325-6 Chlorogenic acid [WHO-DD] UNII-318ADP12RI NSC 70861 NSC-70861 NSC 407296 318ADP12RI CHEBI:16112 trans-5-O-Caffeoylquinic acid MFCD00003862 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid CHEMBL284616 DTXCID604786 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))- DTXSID3024786 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate) (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)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)- Chlorogenic acid (constituent of st. john's wort) [DSC] 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid (1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1alpha,3beta,4alpha,5alpha))- Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- caffeoylquinic acid CHLOROGENIC ACID (USP-RS) CHLOROGENIC ACID [USP-RS] Chlorogenic acid hemihydrate 3-O-caffeoyl-D-quinic acid Caffetannic acid 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate 3-Caffeoylquinate Acid, Chlorogenic 3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid (1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)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 [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid 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)]- Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)- 3 Caffeoylquinic Acid Acid, 3-Caffeoylquinic 3-trans-Caffeoylquinic acid Hlorogenate Helianthic acid Igasuric acid NSC70861 Chlorogenic-acid NSC407296 Caffeylquinic acid Chlorogenic acid, (1S-(1alpha,3beta,4alpha,5alpha))3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid 3-(3,4-Dihydroxycinnamoyl)quinate CAS-327-97-9 edit(1S,3R,4R,5R)-3-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid Prestwick_112 (E)-chlorogenic acid 5-caffeoyl quinic acid Chlorogenic Acid1510 Chlorogenic acid (8CI) Prestwick2_000427 Prestwick3_000427 Spectrum5_000733 bmse000387 Quinic acid, 5-caffeoyl- SCHEMBL19466 BSPBio_000414 BSPBio_003353 SPECTRUM210800 MLS002153805 BIDD:ER0453 BPBio1_000456 Quinic acid, 3-caffeoyl-, E- ACon1_000581 CHEBI:95271 GTPL12477 BDBM513080 DTXSID101318952 HMS1569E16 HMS1923C11 HMS2096E16 HMS2235F03 HMS3649E06 HY-N0055 Tox21_202495 BDBM50327036 CCG-38471 s2280 AKOS015955866 AC-6032 Chlorogenic acid, >=95% (titration) CS-3766 DB12029 MCULE-8135887819 SDCCGMLS-0066467.P001 NCGC00168941-01 NCGC00168941-02 NCGC00168941-03 NCGC00168941-05 NCGC00260044-01 (1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-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 1ST40089 AS-12284 SMR000857273 Chlorogenic acid 1000 microg/mL in Acetone NS00015066 Chlorogenic acid 10 microg/mL in Acetonitrile C00852 F16266 Chlorogenic acid (constituent of st. john's wort) Q421964 SR-01000841185 SR-01000946600 D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43 SR-01000841185-4 SR-01000946600-1 BRD-K47114202-001-06-2 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-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylicacid (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-trihydroxy-cyclohexanecarboxylic acid (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid (1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) 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.))-
Microorganism:	No
IUPAC name	(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
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/s
Formula	C16H18O9
PubChem ID	1794427
Molweight	354.31
LogP	-0.4
Atoms	25
Bonds	5
H-bond Acceptor	9
H-bond Donor	6
Chemical Classification	aromatic compounds acids alcohols phenols carboxylic acids benzenoids esters organic acids
CHEBI-ID	16112
Supernatural-ID	SN0057764-14

mVOC Specific Details

MS-Links

MS-MS Spectrum 201858 MS-MS Spectrum 5860 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive MS-MS Spectrum 5862 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive MS-MS Spectrum 2210 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 5853 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative MS-MS Spectrum 201860 MS-MS Spectrum 5850 - FD-B (Unknown) Positive MS-MS Spectrum 201857 MS-MS Spectrum 5856 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive MS-MS Spectrum 5859 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive MS-MS Spectrum 5851 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative MS-MS Spectrum 2211 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 201863 MS-MS Spectrum 201865 MS-MS Spectrum 5852 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative MS-MS Spectrum 5858 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive MS-MS Spectrum 201859 MS-MS Spectrum 2209 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 5861 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive MS-MS Spectrum 5857 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive MS-MS Spectrum 5854 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative MS-MS Spectrum 5855 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative MS-MS Spectrum 201861 MS-MS Spectrum 201862 MS-MS Spectrum 201864

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000136 Massbank Spectrum MSBNK-Fiocruz-FIO00618 Massbank Spectrum MSBNK-Fiocruz-FIO00619 Massbank Spectrum MSBNK-Fiocruz-FIO00620 Massbank Spectrum MSBNK-Fiocruz-FIO00621 Massbank Spectrum MSBNK-Fiocruz-FIO00622 Massbank Spectrum MSBNK-Fiocruz-FIO00623 Massbank Spectrum MSBNK-Fiocruz-FIO00624 Massbank Spectrum MSBNK-Fiocruz-FIO00625 Massbank Spectrum MSBNK-Fiocruz-FIO00626 Massbank Spectrum MSBNK-Fiocruz-FIO00627 Massbank Spectrum MSBNK-IPB_Halle-PB005541 Massbank Spectrum MSBNK-IPB_Halle-PB006181 Massbank Spectrum MSBNK-IPB_Halle-PB006182 Massbank Spectrum MSBNK-Keio_Univ-KO000466 Massbank Spectrum MSBNK-Keio_Univ-KO000467 Massbank Spectrum MSBNK-Keio_Univ-KO000468 Massbank Spectrum MSBNK-Keio_Univ-KO000469 Massbank Spectrum MSBNK-Keio_Univ-KO000470 Massbank Spectrum MSBNK-Keio_Univ-KO002577 Massbank Spectrum MSBNK-Keio_Univ-KO002578 Massbank Spectrum MSBNK-Keio_Univ-KO002579 Massbank Spectrum MSBNK-Keio_Univ-KO002580 Massbank Spectrum MSBNK-Keio_Univ-KO002581 Massbank Spectrum MSBNK-Keio_Univ-KO008922 Massbank Spectrum MSBNK-Keio_Univ-KO008923 Massbank Spectrum MSBNK-Osaka_Univ-OUF00135 Massbank Spectrum MSBNK-Osaka_Univ-OUF00136 Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000301

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Eukaryota Pleurotus Ostreatus na Korea Kim et al. 2008 Eukaryota Flammulina Velutipes na Korea Kim et al. 2008 Eukaryota Phellinus Linteus na Korea Kim et al. 2008
Method	Kingdom Species Growth Medium Applied Method Verification Eukaryota Pleurotus Ostreatus na HPLC yes Eukaryota Flammulina Velutipes na HPLC yes Eukaryota Phellinus Linteus na HPLC yes