KNApSAcK Metabolite Information

input word = C00002724

Metabolite Information

Structural formula

Name

3-O-Caffeoylquinic acid
Chlorogenic acid
Chlorogenate
Heriguard
Caffeoylquinic acid

Formula

C16H18O9

354.09508217

CAS RN

327-97-9

C_ID

C00002724 ,

InChIKey

CWVRJTMFETXNAD-PCEXOASVNA-N

InChICode

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

SMILES

O[C@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)C(=O)O

Start Substs in Alk. Biosynthesis (Prediction)

Organism

Kingdom	Family	Species	Reference
Plantae	Acanthaceae	Andrographis paniculata	Ref.
Plantae	Adoxaceae	Sambucus formosana	Ref.
Plantae	Alliaceae	Allium Sativum	Ref.
Plantae	Anacardiaceae	Mangifera indica	Ref.
Plantae	Annonaceae	Annona muricata	Ref.
Plantae	Apiaceae	Angelica furcijuga KITAGAWA	Ref.
Plantae	Apiaceae	Chaerophyllum hirsutum	Ref.
Plantae	Apiaceae	Daucus carota	Ref.
Plantae	Apiaceae	Falcaria vulgaris	Ref.
Plantae	Apiaceae	Glehnia littoralis	Ref.
Plantae	Apocynaceae	Marsdenia cundurango	Ref.
Plantae	Apocynaceae	Trachelospermum asiaticum var.intermedium	Ref.
Plantae	Asteraceae	Achillea millefolium	Ref.
Plantae	Asteraceae	Anthemis altissima	Ref.
Plantae	Asteraceae	Arctium lappa	Ref.
Plantae	Asteraceae	Arnica montana cv.ARBO	Ref.
Plantae	Asteraceae	Artemisia scoparia.	Ref.
Plantae	Asteraceae	Aster salignus	Ref.
Plantae	Asteraceae	Centaurea gigantea	Ref.
Plantae	Asteraceae	Chrysanthemum indicum	Ref.
Plantae	Asteraceae	Chrysanthemum indicum L.	Ref.
Plantae	Asteraceae	Chrysanthemum morifolium	Ref.
Plantae	Asteraceae	Cirsium setosum	Ref.
Plantae	Asteraceae	Helianthus annuus L.cv.Peredovick	Ref.
Plantae	Asteraceae	Inula britannica	Ref.
Plantae	Asteraceae	Lactuca indica	Ref.
Plantae	Asteraceae	Leontodon autumnalis	Ref.
Plantae	Asteraceae	Matricaria chamomilla	Ref.
Plantae	Asteraceae	Onopordum acanthium	Ref.
Plantae	Asteraceae	Pterocaulon virgatum	Ref.
Plantae	Asteraceae	Rhaponticum carthamoides	Ref.
Plantae	Asteraceae	Scorzonera divaricata	Ref.
Plantae	Asteraceae	Senecio nemorensis	Ref.
Plantae	Asteraceae	Solidago altissima L.	Ref.
Plantae	Asteraceae	Solidago canadensis	Ref.
Plantae	Asteraceae	Taraxacum formosanum	Ref.
Plantae	Asteraceae	Taraxacum mongolicum	Ref.
Plantae	Asteraceae	Taraxacum officinale	Ref.
Plantae	Berberidaceae	Epimedium koreanum	Ref.
Plantae	Berberidaceae	Epimedium sagittatum	Ref.
Plantae	Blechnaceae	Blechnum orientale	Ref.
Plantae	Boraginaceae	Cordia macleodii	Ref.
Plantae	Cannabaceae	Humulus lupulus	Ref.
Plantae	Caprifoliaceae/Diervillaceae/Dipsacaceae/Linnaeaceae/Valerianaceae	Lonicera confusa	Ref.
Plantae	Caprifoliaceae/Diervillaceae/Dipsacaceae/Linnaeaceae/Valerianaceae	Lonicera fulvotomentosa	Ref.
Plantae	Caprifoliaceae/Diervillaceae/Dipsacaceae/Linnaeaceae/Valerianaceae	Lonicera hypoglauca	Ref.
Plantae	Caprifoliaceae/Diervillaceae/Dipsacaceae/Linnaeaceae/Valerianaceae	Lonicera implexa	Ref.
Plantae	Caprifoliaceae/Diervillaceae/Dipsacaceae/Linnaeaceae/Valerianaceae	Lonicera japonica	Ref.
Plantae	Caprifoliaceae/Diervillaceae/Dipsacaceae/Linnaeaceae/Valerianaceae	Lonicera similis	Ref.
Plantae	Caricaceae	Carica papaya	Ref.
Plantae	Chenopodiaceae	Beta vulgaris	Ref.
Plantae	Clusiaceae/Clusiaceae-Guttiferae	Garcinia jasminoides	Ref.
Plantae	Convolvulaceae	Erycibe schimidtii	Ref.
Plantae	Convolvulaceae	Ipomoea nil	Ref.
Plantae	Convolvulaceae	Ipomoea njil cv. Danjuro	Ref.
Plantae	Cruciferae	Brassica oleracea var.capitata	Ref.
Plantae	Cucurbitaceae	Citrullus colocynthis	Ref.
Plantae	Cucurbitaceae	Momordica charantia	Ref.
Plantae	Elaeagnaceae	Hippophae rhamnoides	Ref.
Plantae	Ephedraceae	Ephedra sinica	Ref.
Plantae	Ericaceae	Rhododendron catawbiense	Ref.
Plantae	Ericaceae	Rhododendron fortunei	Ref.
Plantae	Ericaceae	Rhododendron insigne	Ref.
Plantae	Ericaceae	Rhododendron kaempferi	Ref.
Plantae	Ericaceae	Rhododendron micranthum	Ref.
Plantae	Ericaceae	Rhododendron oreotrephes	Ref.
Plantae	Ericaceae	Rhododendron ponticum	Ref.
Plantae	Ericaceae	Rhododendron praevernum	Ref.
Plantae	Eucommiaceae	Eucommia ulmoides Oliver	Ref.
Plantae	Fabaceae	Acacia nilotica	Ref.
Plantae	Fabaceae	Medicago sativa	Ref.
Plantae	Fabaceae	Peltophorum africanum	Ref.
Plantae	Fabaceae	Sophora flavescens	Ref.
Plantae	Fabaceae	Trifolium alpestre	Ref.
Plantae	Fabaceae	Trifolium medium	Ref.
Plantae	Fabaceae	Trifolium pratense L.	Ref.
Plantae	Hamamelidaceae	Loropetalum chinense	Ref.
Plantae	Hypericaceae	Hypericum perforatum	Ref.
Plantae	Labiatae	Phlomis brunneogaleata	Ref.
Plantae	Labiatae	Salvia albimaculata	Ref.
Plantae	Labiatae	Salvia horminum	Ref.
Plantae	Labiatae	Salvia officinalis L.	Ref.
Plantae	Labiatae	Salvia triloba	Ref.
Plantae	Labiatae	Satureja subspicata	Ref.
Plantae	Labiatae	Sideritis catillaris	Ref.
Plantae	Lardizabalaceae	Sargentodoxa cuneata	Ref.
Plantae	Longaniaceae	Strychnos colubrina	Ref.
Plantae	Longaniaceae	Strychnos lucida	Ref.
Plantae	Longaniaceae	Strychnos nux-vomica	Ref.
Plantae	Lythraceae	Lythrum salicaria	Ref.
Plantae	Lythraceae	Punica granatum	Ref.
Plantae	Magnoliaceae	Magnolia denudata	Ref.
Plantae	Magnoliaceae	Magnolia liliiflora	Ref.
Plantae	Malvaceae	Gossypium barbadense	Ref.
Plantae	Malvaceae	Theobroma cacao	Ref.
Plantae	Meliaceae	Toona ciliata	Ref.
Plantae	Moraceae	Morus alba	Ref.
Plantae	Myrtaceae	Eugenia jambolana	Ref.
Plantae	Onocleaceae/Dryopteridaceae	Matteuccia struthiopteris	Ref.
Plantae	Phyllanthaceae	Phyllanthus sellowianus	Ref.
Plantae	Plantaginaceae	Plantago bellardi	Ref.
Plantae	Plantaginaceae	Plantago cretica	Ref.
Plantae	Plantaginaceae	Plantago major	Ref.
Plantae	Polygonaceae	Calligonum leucocladum	Ref.
Plantae	Polygonaceae	Fagopyrum cymosum	Ref.
Plantae	Polygonaceae	Polygonum aviculare	Ref.
Plantae	Polygonaceae	Polygonum bistorta	Ref.
Plantae	Polypodiaceae	Polypodium vulgare	Ref.
Plantae	Polypodiaceae	Pyrrosia davidii	Ref.
Plantae	Polypodiaceae	Pyrrosia drakeana	Ref.
Plantae	Polypodiaceae	Pyrrosia gralla	Ref.
Plantae	Polypodiaceae	Pyrrosia lingua	Ref.
Plantae	Polypodiaceae	Pyrrosia petiolosa	Ref.
Plantae	Polypodiaceae	Pyrrosia pseudocalvata	Ref.
Plantae	Polypodiaceae	Pyrrosia sheareri	Ref.
Plantae	Posidoniaceae	Posidonia oceanica	Ref.
Plantae	Ranunculaceae/Hydrastidaceae	Hydrastis canadensis	Ref.
Plantae	Resedaceae	Reseda muricata C.Presl.	Ref.
Plantae	Rosaceae	Cotoneaster simonsii	Ref.
Plantae	Rosaceae	Crataegus cuneata	Ref.
Plantae	Rosaceae	Crataegus oxyacantha	Ref.
Plantae	Rosaceae	Crataegus pinnatifida	Ref.
Plantae	Rosaceae	Crataegus pinnatifida var.major	Ref.
Plantae	Rosaceae	Eriobotrya japonica	Ref.
Plantae	Rosaceae	Prunus avium	Ref.
Plantae	Rosaceae	Prunus cerasus	Ref.
Plantae	Rosaceae	Prunus mume	Ref.
Plantae	Rubiaceae	Adina racemosa	Ref.
Plantae	Rubiaceae	Coffea arabica	Ref.
Plantae	Rubiaceae	Galium verum	Ref.
Plantae	Rubiaceae	Ophiorrhiza liukiuensis	Ref.
Plantae	Rubiaceae	Sinoadina racemosa	Ref.
Plantae	Rutaceae	Phellodendron amurense	Ref.
Plantae	Rutaceae	Zanthoxylum ailanthoides	Ref.
Plantae	Sapindaceae	Dodonaea viscosa	Ref.
Plantae	Saururaceae	Houttuynia cordata	Ref.
Plantae	Saxifragaceae	Saxifraga azizoon	Ref.
Plantae	Solanaceae	Brunfelsia grandiflora D.DON	Ref.
Plantae	Solanaceae	Mandragora autumnalis	Ref.
Plantae	Solanaceae	Nicotiana tabacum	Ref.
Plantae	Solanaceae	Solanum acaule	Ref.
Plantae	Solanaceae	Solanum bulbocastanum	Ref.
Plantae	Solanaceae	Solanum canasense	Ref.
Plantae	Solanaceae	Solanum cardiophyllum	Ref.
Plantae	Solanaceae	Solanum chacoense	Ref.
Plantae	Solanaceae	Solanum commersonii	Ref.
Plantae	Solanaceae	Solanum fendleri	Ref.
Plantae	Solanaceae	Solanum habrochaites	Ref.
Plantae	Solanaceae	Solanum hougasii	Ref.
Plantae	Solanaceae	Solanum lycopersicum	Ref.
Plantae	Solanaceae	Solanum multidissectum	Ref.
Plantae	Solanaceae	Solanum neorickii	Ref.
Plantae	Solanaceae	Solanum parviflorum	Ref.
Plantae	Solanaceae	Solanum pennellii	Ref.
Plantae	Solanaceae	Solanum phureja	Ref.
Plantae	Solanaceae	Solanum pimpinellifollium	Ref.
Plantae	Solanaceae	Solanum pinnacritisectum	Ref.
Plantae	Solanaceae	Solanum stoloniferum	Ref.
Plantae	Solanaceae	Solanum tarijense	Ref.
Plantae	Solanaceae	Solanum tuberosum L.	Ref.
Plantae	Theaceae	Camellia sinensis	Ref.
Plantae	Theaceae	Thea sinensis	Ref.
Plantae	Urticaceae	Urtica dioica	Ref.
Plantae	Valerianaceae/Linnaeaceae/Dipsacaceae/Diervillaceae	Valeriana jatamansii	Ref.
Plantae	Valerianaceae/Linnaeaceae/Dipsacaceae/Diervillaceae	Valeriana prionophylla	Ref.
Plantae	Verbenaceae	Stachytarpheta jamaicensis	Ref.
Plantae	Zingiberaceae	Etlingera elatior	Ref.
Plantae	Zingiberaceae	Zingiber officinale	Ref.
-	-	Apiaceae	Ref.
-	-	Paraburkholderia phymatum	Ref.
-	-	Platyphora ligata	Ref.
-	-	Stachytapheta jamaicensis	Ref.

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Organism	Solanum bulbocastanum
Reference	Aversano, R. et al., Phytochemistry, 137, (2017), 42-51.