input word = C00030807

Metabolite InformationStructural formula
Name 5-Caffeoylquinic acid
Neochlorogenic acid
5-O-Caffeoylquinic acid
Caffeoylquinic acid
Formula C16H18O9
Mw 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 C1[C@H]([C@@H]([C@@H](C[C@@]1(O)C(=O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAnnonaceaeAnnona muricata Ref.
PlantaeApiaceaeFerula elaeochytris Ref.
PlantaeApiaceaeFoeniculum vulgare Ref.
PlantaeAquifoliaceaeIlex paraguariensis Ref.
PlantaeAsteraceaeArtemisia annua Ref.
PlantaeAsteraceaeAster salignus Ref.
PlantaeAsteraceaeCentaurea bracteata Scop. Ref.
PlantaeAsteraceaeCentaurea pseudoscabiosa subsp.pseudoscabiosa Boiss.et aBuhse Ref.
PlantaeAsteraceaeChamaemelum nobile Ref.
PlantaeAsteraceaeHelianthus annuus Ref.
PlantaeAsteraceaeMatricaria recutita Ref.
PlantaeAsteraceaeRhaponticum carthamoides Ref.
PlantaeAsteraceaeSolidago canadensis Ref.
PlantaeCaricaceaeCarica papaya Ref.
PlantaeChloranthaceaeSarcandra glabra Ref.
PlantaeDipsacaceae/Diervillaceae/Linnaeaceae/ValerianaceaeScabiosa comosa Ref.
PlantaeElaeagnaceaeElaeagnus angustifolia Ref.
PlantaeEricaceaeRhododendron calophytum Ref.
PlantaeEricaceaeRhododendron catawbiense Ref.
PlantaeEricaceaeRhododendron insigne Ref.
PlantaeEricaceaeRhododendron kaempferi Ref.
PlantaeEricaceaeRhododendron micranthum Ref.
PlantaeEricaceaeRhododendron oreotrephes Ref.
PlantaeEricaceaeRhododendron ponticum Ref.
PlantaeEricaceaeRhododendron praevernum Ref.
PlantaeEricaceaeRhododendron sp. Ref.
PlantaeEricaceaeRhododendron ungernii Ref.
PlantaeFabaceaeVicia faba Ref.
PlantaeHydrangeaceaeHydrangea macrophylla cv.Hovaria Ref.
PlantaeLabiataeSideritis catillaris Ref.
PlantaeLythraceaePunica granatum Ref.
PlantaeMoraceaeMorus alba Ref.
PlantaeMoringaceaeMoringa oleifera Ref.
PlantaeMoringaceaeMoringa peregrine Ref.
PlantaeMoringaceaeMoringa stenopetala Ref.
PlantaePlantaginaceaePlantago major Ref.
PlantaePlantaginaceaeVeronica montana Ref.
PlantaePlantaginaceaeVeronica polita Ref.
PlantaePlantaginaceaeVeronica spuria Ref.
PlantaePoaceaeCymbopogon citratus Ref.
PlantaePolygonaceaeCalligonum leucocladum Ref.
PlantaePteridaceaeAdiantum caudatum Ref.
PlantaeRanunculaceae/HydrastidaceaeHydrastis canadensis Ref.
PlantaeRosaceaePrunus avium Ref.
PlantaeRosaceaePyrus betulaefolia Ref.
PlantaeRubiaceaeCoffea arabica Ref.
PlantaeRubiaceaeCoffea canephora Ref.
PlantaeSolanaceaeCapsicum annuum Ref.
PlantaeSolanaceaeNicotiana tabacum Ref.
PlantaeSolanaceaeSolanum acaule Ref.
PlantaeSolanaceaeSolanum bulbocastanum Ref.
PlantaeSolanaceaeSolanum canasense Ref.
PlantaeSolanaceaeSolanum cardiophyllum Ref.
PlantaeSolanaceaeSolanum chacoense Ref.
PlantaeSolanaceaeSolanum commersonii Ref.
PlantaeSolanaceaeSolanum fendleri Ref.
PlantaeSolanaceaeSolanum habrochaites Ref.
PlantaeSolanaceaeSolanum hougasii Ref.
PlantaeSolanaceaeSolanum lycopersicum Ref.
PlantaeSolanaceaeSolanum multidissectum Ref.
PlantaeSolanaceaeSolanum neorickii Ref.
PlantaeSolanaceaeSolanum paniculatum Ref.
PlantaeSolanaceaeSolanum parviflorum Ref.
PlantaeSolanaceaeSolanum phureja Ref.
PlantaeSolanaceaeSolanum pimpinellifollium Ref.
PlantaeSolanaceaeSolanum pinnacritisectum Ref.
PlantaeSolanaceaeSolanum stoloniferum Ref.
PlantaeSolanaceaeSolanum tarijense Ref.
PlantaeSolanaceaeSolanum tuberosum Ref.
--Caffea sp. Ref.
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OrganismMatricaria recutita
Referencehttps://doi.org/10.1007/BF02490607