(Q6992128)

inferred from SMILES

chemical structure

Neochlorogenic acid.svg
512 × 316; 9 KB

0 references

mass

354.095082±0 dalton

1 reference

Neochlorogenic acid (English)

5 October 2016

2 references

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

2 references

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

2 references

(1R,3R,4S,5S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

1 reference

(1S,3S,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

1 reference

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

1 reference

1 reference

(Z)-neochlorogenic acid

1 reference

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

1 reference

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

1 reference

1 reference

1 reference

C₁₆H₁₈O₉

1 reference

Neochlorogenic acid (English)

19 November 2016

canonical SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

1 reference

Neochlorogenic acid (English)

19 November 2016

isomeric SMILES

C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

1 reference

Antioxidant constituents of almond [Prunus dulcis (Mill.) D.A. Webb] hulls

Neochlorogenic acid (English)

19 November 2016

1 reference

Aster salignus

1 reference

Hydroxycinnamic acids ofAster salignus

Calligonum leucocladum

1 reference

Flavonoids from the leaves of Calligonum leucocladum

Centaurea bracteata

2 references

Two flavonoids and other compounds from the aerial parts of Centaurea bracteata from Italy

A flavonoid sulphate and other compounds from the roots of Centaurea bracteata

Ferula elaeochytris

1 reference

Activity of elaeochytrin A from Ferula elaeochytris on leukemia cell lines

Hydrangea macrophylla

2 references

Change of color and components in sepals of chameleon hydrangea during maturation and senescence

Copigments in the blueing of sepal colour of Hydrangea macrophylla

Hydrastis canadensis

1 reference

A new glucosyl feruloyl quinic acid as a potential marker for roots and rhizomes of goldenseal, Hydrastis canadensis.

Solanum paniculatum

1 reference

Jurine, a novel type of steroidal saponin with (25S)-3β-amino-5α-furostane-22α.26-diol O(26)-β-D-glucopyranoside structure from solanum paniculatum L.

Cynara scolymus

3 references

HPLC Evaluation of the Active Constituents in the Newly Introduced Romanian Strain of Cynara scolymus Cultivated in Egypt

High-performance liquid chromatography of caffeoylquinic acid derivatives of Cynara scolymus L. leaves

Prevention of taurolithocholate-induced hepatic bile canalicular distortions by HPLC-characterized extracts of artichoke (Cynara scolymus) leaves

Achillea cartilaginea

1 reference

Dicaffeolyquinic acids from Helichrysum italicum and Achillea cartilaginea

Artemisia jacutica

1 reference

Phenolic acids of wormwoods of the order Frigidae

Astragalus robustus

1 reference

Phenolic compounds ofAstragalus subrobustus

Betula pendula

2 references

High-performance liquid chromatographic separation and identification of phenolic compounds from leaves of Betula pubescens and Betula pendula

High-performance liquid chromatographic determination of flavonoids in Betula pendula and Betula pubescens leaves

Betula pubescens

2 references

High-performance liquid chromatographic separation and identification of phenolic compounds from leaves of Betula pubescens and Betula pendula

Gallotannins of birch betula pubescens leaves: HLPC separation and quantification

Centaurea cyanus

2 references

Phenolcarboxylic acids of the flowers of Centaurea cyanus

Phytochemical study of Centaurea cyanus

Centaurea horrida

1 reference

Secondary constituents from Centaurea horrida and their evolutionary meaning

Cichorium intybus

1 reference

Hydroxycinnamic acids of Cichorium intybus

Coffea canephora

2 references

3-O-caffeoyl-4-O-feruloylquinic acid from green robusta coffee beans

Contribution of chlorogenic acids to the iron-reducing activity of coffee beverages

Cussonia arborea

1 reference

Isolation from Cussonia barteri of 1'-O-chlorogenoylchlorogenic acid and 1'-O-chlorogenoylneochlorogenic acid, a new type of quinic acid esters

Eriobotrya japonica

2 references

Polyphenols from Eriobotrya japonica and their cytotoxicity against human oral tumor cell lines

Increase of theaflavin gallates and thearubigins by acceleration of catechin oxidation in a new fermented tea product obtained by the tea-rolling processing of loquat ( Eriobotrya japonica ) and green tea leaves.

1 reference

1 reference

1 reference

Phenolic compounds ofGlycine hispida

Hedera helix

1 reference

Identification and quantitative analysis of phenolic compounds from the dry extract of Hedera helix

Helichrysum italicum

1 reference

Dicaffeolyquinic acids from Helichrysum italicum and Achillea cartilaginea

Helichrysum stoechas

1 reference

LC coupled to ion-trap MS for the rapid screening and detection of polyphenol antioxidants from Helichrysum stoechas

Hypericum androsaemum

2 references

Variability in phenolic composition of Hypericum androsaemum

Antioxidant activity of Hypericum androsaemum infusion: scavenging activity against superoxide radical, hydroxyl radical and hypochlorous acid

Hypericum perforatum

1 reference

Phenolic compounds from Hypericum perforatum

yerba mate

2 references

Chlorogenic acids and purine alkaloids contents of Maté (Ilex paraguariensis) leaf and beverage

Brazilian natural medicines. III. structures of triterpene oligoglycosides and lipase inhibitors from mate, leaves of ilex paraguariensis

sweet potato

2 references

"Distribution of phenols in \"Jewel\" sweet potato [Ipomoea batatas (L.) Lam.] roots"

Changes in caffeic acid derivatives in sweet potato (Ipomoea batatas L.) during cooking and processing

Laserpitium latifolium

1 reference

Phenolic compounds of Laserpitium latifolium

Lonicera bournei

1 reference

Studies on the hepatocyte protective activity and the structure-activity relationships of quinic acid and caffeic acid derivatives from the flower buds of Lonicera bournei

Lonicera japonica

1 reference

Constituents from Lonicera japonica

Matricaria chamomilla

1 reference

Characterization ofMatricaria recutita L. Flower extracts by HPLC-MS and HPLC-DAD analysis

Peucedanum japonicum

2 references

The modifying effect of Peucedanum japonicum, a herb in the Ryukyu Islands, on azoxymethane-induced colon preneoplastic lesions in male F344 rats

Antioxidant compounds from the leaves of Peucedanum japonicum thunb

Plantago lanceolata

1 reference

Hydroxycinnamic acids of Plantago major and Pl. lanceolata

Plantago major

1 reference

Hydroxycinnamic acids of Plantago major and Pl. lanceolata

Prunus domestica

11 references

Identification, quantitative determination, and antioxidative activities of chlorogenic acid isomers in prune (Prunus domestica L. ).

Intervention of phenolic compounds in plum technology. 1. Changes during drying

Antioxidant activity of prune (Prunus domestica L.) constituents and a new synergist

LC/MS/MS characterization of phenolic constituents in dried plums

Quantitative evaluation of antioxidant components in prunes (Prunus domestica L.).

Phenolic Composition and Antioxidant Activity of Prunes and Prune Juice (Prunus domestica)

Accumulation of Caffeoyl-D-quinic Acids and Catechins in Plums Affected by the Fungus Taphrina pruni

Phenolic Composition and Antioxidant Activity of Prunes and Prune Juice (Prunus domestica)

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Antioxidant activity of prune (Prunus domestica L.) constituents and a new synergist

Comment on Nutrients and Antioxidant Molecules in Yellow Plums (PrunusdomesticaL.) from Conventional and Organic Productions: A Comparative Study

Rubus ulmifolius

1 reference

In vitro antimicrobial activity of extracts and isolated constituents of Rubus ulmifolius

Falconeria insignis

1 reference

Diterpene esters and phenolic compounds from Sapium insigne (ROYLE) BENTH. ex HOOK. fil.

Solidago altissima

1 reference

A new kaempferol trioside from Solidago altissima L.

Spinacia oleracea

1 reference

A phytochemical study of Spinacia oleracea

Stachys palustris

1 reference

Phenolic compounds ofStachys palustris

Viburnum dilatatum

1 reference

Phenolic compounds from Viburnum dilatatum

Vigna radiata

1 reference

Phenolic compounds of Phaseolus aureus

Xanthium strumarium

1 reference

Bioactivity-guided fractionation for anti-inflammatory and analgesic properties and constituents of Xanthium strumarium L

broccoli

1 reference

Effect of climatic and sulphur fertilisation conditions, on phenolic compounds and vitamin C, in the inflorescences of eight broccoli cultivars

Camellia sinensis

2 references

Black tea represents a major source of dietary phenolics among regular tea drinkers

On-line high-performance liquid chromatography analysis of the antioxidant activity of phenolic compounds in green and black tea.

Cydonia

3 references

First report on Cydonia oblonga Miller anticancer potential: differential antiproliferative effect against human kidney and colon cancer cells

Influence of jam processing upon the contents of phenolics, organic acids and free amino acids in quince fruit ( Cydonia oblonga Miller)

Phenolic profile in the evaluation of commercial quince jellies authenticity

strawberries

2 references

Hydroxybenzoic and hydroxycinnamic acid derivatives in soft fruits

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Malus domestica

2 references

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Prunus armeniaca

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Prunus avium

4 references

Changes of anthocyanins and hydroxycinnamic acids affecting the skin colour during maturation of sweet cherries (Prunus avium L.)

Characterization, Quantitation, and Distribution of Anthocyanins and Colorless Phenolics in Sweet Cherries

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Antioxidant constituents of almond [Prunus dulcis (Mill.) D.A. Webb] hulls

Prunus cerasus

2 references

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Antioxidant properties of sour cherries (Prunus cerasus L.): role of colorless phytochemicals from the methanolic extract of ripe fruits

peach

4 references

Physicochemical characteristics, antioxidant activity, organic acid and sugar contents of 12 sweet cherry (Prunus avium L.) cultivars grown in Turkey

Enzymic browning in relation to phenolic compounds and polyphenoloxidase activity among various peach cultivars

HPLC-DAD-ESIMS analysis of phenolic compounds in nectarines, peaches, and plums

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Pyrus communis

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Ribes nigrum

1 reference

Hydroxybenzoic and hydroxycinnamic acid derivatives in soft fruits

Ribes rubrum

1 reference

Hydroxybenzoic and hydroxycinnamic acid derivatives in soft fruits

Ribes uva-crispa

1 reference

Hydroxybenzoic and hydroxycinnamic acid derivatives in soft fruits

Rubus

1 reference

Hydroxybenzoic and hydroxycinnamic acid derivatives in soft fruits

Sorbus aucuparia

1 reference

Identification and quantitation of flavonols in rowanberry ( Sorbus aucuparia L.) juice

Vaccinium corymbosum

1 reference

Hydroxybenzoic and hydroxycinnamic acid derivatives in soft fruits

Acer truncatum

1 reference

A new neolignan glycoside from the leaves of Acer truncatum.

Acmella ciliata

1 reference

New phenolic compounds of Acmella ciliata

Antonia ovata

1 reference

Cytotoxic triterpenoid saponins from the stem bark of Antonia ovata

Aster koraiensis

1 reference

Chemical constituents from the aerial parts of Aster koraiensis with protein glycation and aldose reductase inhibitory activities

Caragana spinosa

1 reference

Chemical investigation of Caragana spinosa runners

Carallia brachiata

1 reference

A new diglycosyl megastigmane from Carallia brachiata

Chrysanthemum morifolium

1 reference

Xanthine oxidase inhibitors from the flowers of Chrysanthemum sinense

Cyclocarya paliurus

1 reference

Phenolic compounds from the leaves of Cyclocarya paliurus (Batal.) Ijinskaja and their inhibitory activity against PTP1B

Cydonia oblonga

1 reference

Antioxidant and antiproliferative activities of phytochemicals from Quince (Cydonia vulgaris) peels

Cydonia vulgaris

1 reference

Antioxidant and antiproliferative activities of phytochemicals from Quince (Cydonia vulgaris) peels

Dactylis glomerata

1 reference

Extraction, structural characterisation and evaluation of hydroxycinnamate esters of orchard grass (Dactylis glomerata) as substrates for polyphenol oxidase

Eupatorium perfoliatum

1 reference

Caffeic acid derivatives from Eupatorium perfoliatum L.

1 reference

1 reference

Isolation of quinic acid derivatives and flavonoids from the aerial parts of Lactuca indica L. and their hepatoprotective activity in vitro

Morus nigra

1 reference

Quali-quantitative analyses of Flavonoids of Morus nigra L. and Morus alba L. (Moraceae) fruits.

Ophiorrhiza pumila

1 reference

Constituents of regenerated plants of Ophiorrhiza pumila; formation of a new glycocamptothecin and predominant formation of (3R)-deoxypumiloside over (3S)-congener

Panzerina lanata

1 reference

Chemical study of Panzerina lanata

Saussurea triangulata

1 reference

A new sesquiterpene glycoside from the aerial parts of Saussurea triangulata

Solanum lycocarpum

1 reference

Steroidal saponins and pseudoalkaloid oligoglycoside from Brazilian natural medicine, "fruta do lobo" (fruit of Solanum lycocarpum)

Solidago canadensis

1 reference

ChemInform Abstract: A New Labdane Diterpene from the Flowers of Solidago canadensis.

Torminalis glaberrima

1 reference

Phenolic constituents of the inflorescences of Sorbus torminalis (L.) Crantz

Spondias mombin

1 reference

Antiviral caffeoyl esters from Spondias mombin

Werneria nubigena

1 reference

Benzopyran derivatives from Werneria nubigena

Zanthoxylum piperitum

1 reference

Polyphenolic constituent structures of Zanthoxylum piperitum fruit and the antibacterial effects of its polymeric procyanidin on methicillin-resistant Staphylococcus aureus

Sarcandra glabra

1 reference

Characterization of phenolics of Sarcandra glabra by non-targeted high-performance liquid chromatography fingerprinting and following targeted electrospray ionisation tandem mass spectrometry/time-of-flight mass spectrometry analyses.

Hypericum sikokumontanum

1 reference

Chromone and chromanone glucosides from Hypericum sikokumontanum and their anti-Helicobacter pylori activities

Vitis vinifera

1 reference

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Rubus idaeus

1 reference

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Wild Carrot

1 reference

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Punica granatum

1 reference

Diverse Phytochemicals and Bioactivities in the Ancient Fruit and Modern Functional Food Pomegranate (Punica granatum).

Nicotiana tabacum

1 reference

Phenylpropanoid Defences in Nicotiana tabacum Cells: Overlapping Metabolomes Indicate Common Aspects to Priming Responses Induced by Lipopolysaccharides, Chitosan and Flagellin-22

potato

1 reference

Identification of metabolites associated with water stress responses in Solanum tuberosum L. clones

Coffea

2 references

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Quantitation of volatiles and nonvolatile acids in an extract from coffee beverages: correlation with antioxidant activity

Erigeron breviscapus

1 reference

Characterization of phenolic compounds in Erigeron breviscapus by liquid chromatography coupled to electrospray ionization mass spectrometry

Rhaponticum carthamoides

2 references

Chemistry and pharmacology of Rhaponticum carthamoides: a review.

PHENOLIC ACIDS OF RHAPONTICUM CARTHAMOIDES

Curculigo capitulata

1 reference

Norlignan glucosides from Curculigo recurvata

Erythroxylum moonii

1 reference

Screening of Panamanian Plant Extracts for Pesticidal Properties and HPLC-Based Identification of Active Compounds.

Erythroxylum lucidum

1 reference

Screening of Panamanian Plant Extracts for Pesticidal Properties and HPLC-Based Identification of Active Compounds.

Artemisia annua

2 references

Artemisia annua L.: Essential oil and acetone extract composition and antioxidant capacity

Phytochemical analysis of a herbal tea from Artemisia annua L.

Chamaemelum nobile

1 reference

Nutrients, phytochemicals and bioactivity of wild Roman chamomile: a comparison between the herb and its preparations

broad bean

1 reference

Profiling of phenolic compounds and antioxidant properties of European varieties and cultivars of Vicia faba L. pods

Morus alba

1 reference

Characterization of the polyphenolic fraction of Morus alba leaves extracts by HPLC coupled to a hybrid IT-TOF MS system

Cymbopogon citratus

2 references

Pterospartum tridentatum, Gomphrena globosa and Cymbopogon citratus: A phytochemical study focused on antioxidant compounds

Polyphenols from Cymbopogon citratus leaves as topical anti-inflammatory agents.

Malus pumila

2 references

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Cynara cardunculus

4 references

HPLC Evaluation of the Active Constituents in the Newly Introduced Romanian Strain of Cynara scolymus Cultivated in Egypt

High-performance liquid chromatography of caffeoylquinic acid derivatives of Cynara scolymus L. leaves

Prevention of taurolithocholate-induced hepatic bile canalicular distortions by HPLC-characterized extracts of artichoke (Cynara scolymus) leaves

Metabolomics driven analysis of artichoke leaf and its commercial products via UHPLC-q-TOF-MS and chemometrics.

Chamomilla recutita

1 reference

Characterization ofMatricaria recutita L. Flower extracts by HPLC-MS and HPLC-DAD analysis

tomato

1 reference

Determination of free and total phenolic acids in plant-derived foods by HPLC with diode-array detection

Erythroxylum macrophyllum

1 reference

Screening of Panamanian Plant Extracts for Pesticidal Properties and HPLC-Based Identification of Active Compounds.

Identifiers

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

1 reference

Neochlorogenic acid (English)

19 November 2016

2 references

Neochlorogenic acid (English)

19 November 2016

ChEBI release 2020-09-01

CAS Registry Number

906-33-2

2 references

Global Substance Registration System

neochlorogenic acid (English)

19 November 2016

https://commonchemistry.cas.org/detail?cas_rn=906-33-2

9 April 2021

1 reference

Neochlorogenic acid (English)

5 October 2016

2 references

Neochlorogenic acid (English)

19 November 2016

Reaxys registry number

3039251

1 reference

trans-5-O-caffeoyl-D-quinic acid (English)

5 October 2016

ChEBI ID

16384

mapping relation type

2 references

CHEMBL249450 (English)

19 November 2016

International Chemical Identifier

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

1 reference

CHEMBL249450 (English)

19 November 2016

2 references

1 reference

MassBank accession ID

MSBNK-Fiocruz-FIO00958

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00960

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00962

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00965

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00967

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00966

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00959

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00961

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00963

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

MSBNK-Fiocruz-FIO00964

1 reference

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

splash10-0006-0900000000-f88fc19ba3e01a8dab35

0 references

splash10-0006-6900000000-cc308d3d51946b446319

0 references

splash10-0006-0900000000-baf96b9ccde61884a38e

0 references

splash10-001l-9100000000-426dc1eac45b74d4cecb

0 references

splash10-03di-0900000000-dee304f17474075d4619

0 references

splash10-03di-0900000000-7ed25dc19c6c9da843f0

0 references

splash10-0006-4900000000-a8a05b53e02672b7b701

0 references

splash10-0006-0900000000-0d28d5afdcfab7476f1a

0 references

splash10-03di-0900000000-f54b7c47696f28c12a0a

0 references

splash10-0udo-0908000000-d2606c2b65cef4fd892a

0 references

splash10-004o-0900000000-864fcf309f380118b762

0 references

DSSTox substance ID

DTXSID301347903

1 reference

EC number

212-997-1

1 reference

Global Substance Registration System

neochlorogenic acid (English)

ECHA Substance Infocard ID

19 November 2016

100.011.816

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.011.816

27 December 2018

Human Metabolome Database ID

[1R-(1α,3α,4α,5β)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid (English)

quotation

CAS no.: 906-33-2 (English)

HMDB0240477

2 references

2 references

Global Substance Registration System

neochlorogenic acid (English)

19 November 2016

0 references

1 reference

trans-5-O-caffeoyl-D-quinic acid (English)