KNApSAcK Metabolite Information

input word = C00030807

Metabolite Information

Structural formula

Name

5-Caffeoylquinic acid
Neochlorogenic acid
5-O-Caffeoylquinic acid
Caffeoylquinic acid

Formula

C16H18O9

354.09508217

CAS RN

906-33-2

C_ID

C00030807 ,

InChIKey

CWVRJTMFETXNAD-IJRKUMAHNA-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(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O

Start Substs in Alk. Biosynthesis (Prediction)

Organism

Kingdom	Family	Species	Reference
Plantae	Annonaceae	Annona muricata	Ref.
Plantae	Apiaceae	Ferula elaeochytris	Ref.
Plantae	Apiaceae	Foeniculum vulgare	Ref.
Plantae	Aquifoliaceae	Ilex paraguariensis	Ref.
Plantae	Asteraceae	Artemisia annua	Ref.
Plantae	Asteraceae	Aster salignus	Ref.
Plantae	Asteraceae	Centaurea bracteata Scop.	Ref.
Plantae	Asteraceae	Centaurea pseudoscabiosa subsp.pseudoscabiosa Boiss.et aBuhse	Ref.
Plantae	Asteraceae	Chamaemelum nobile	Ref.
Plantae	Asteraceae	Helianthus annuus	Ref.
Plantae	Asteraceae	Matricaria recutita	Ref.
Plantae	Asteraceae	Rhaponticum carthamoides	Ref.
Plantae	Asteraceae	Solidago canadensis	Ref.
Plantae	Caricaceae	Carica papaya	Ref.
Plantae	Chloranthaceae	Sarcandra glabra	Ref.
Plantae	Dipsacaceae/Diervillaceae/Linnaeaceae/Valerianaceae	Scabiosa comosa	Ref.
Plantae	Elaeagnaceae	Elaeagnus angustifolia	Ref.
Plantae	Ericaceae	Rhododendron calophytum	Ref.
Plantae	Ericaceae	Rhododendron catawbiense	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	Ericaceae	Rhododendron sp.	Ref.
Plantae	Ericaceae	Rhododendron ungernii	Ref.
Plantae	Fabaceae	Vicia faba	Ref.
Plantae	Hydrangeaceae	Hydrangea macrophylla cv.Hovaria	Ref.
Plantae	Labiatae	Sideritis catillaris	Ref.
Plantae	Lythraceae	Punica granatum	Ref.
Plantae	Moraceae	Morus alba	Ref.
Plantae	Moringaceae	Moringa oleifera	Ref.
Plantae	Moringaceae	Moringa peregrine	Ref.
Plantae	Moringaceae	Moringa stenopetala	Ref.
Plantae	Plantaginaceae	Plantago major	Ref.
Plantae	Plantaginaceae	Veronica montana	Ref.
Plantae	Plantaginaceae	Veronica polita	Ref.
Plantae	Plantaginaceae	Veronica spuria	Ref.
Plantae	Poaceae	Cymbopogon citratus	Ref.
Plantae	Polygonaceae	Calligonum leucocladum	Ref.
Plantae	Pteridaceae	Adiantum caudatum	Ref.
Plantae	Ranunculaceae/Hydrastidaceae	Hydrastis canadensis	Ref.
Plantae	Rosaceae	Prunus avium	Ref.
Plantae	Rosaceae	Pyrus betulaefolia	Ref.
Plantae	Rubiaceae	Coffea arabica	Ref.
Plantae	Rubiaceae	Coffea canephora	Ref.
Plantae	Solanaceae	Capsicum annuum	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 paniculatum	Ref.
Plantae	Solanaceae	Solanum parviflorum	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	Ref.
-	-	Caffea sp.	Ref.

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