input word = C00057212

Metabolite InformationStructural formula
Name Neobignonoside
Formula C28H24O13
Mw 568.12169086
CAS RN 198063-83-1
C_ID C00057212
InChIKey CXIQAQPRRCDWSI-HOZVGSINSA-N
InChICode InChI=1S/C28H24O13/c29-13-3-1-12(2-4-13)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)16-6-5-14(30)7-17(16)31/h1-10,22,24-26,28-32,34-36H,11H2/t22-,24-,25+,26-,28-/m1/s1
SMILES O[C@@H]1[C@@H](O)[C@H](OC2=CC(OC(C3=C(O)C=C(O)C=C3)=CC4=O)=C4C(O)=C2)O[C@H](COC(C5=CC=C(O)C=C5)=O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeVitex agnus-castus Ref.
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