input word = C00057514

Metabolite InformationStructural formula
Name Neobetanin
Formula C24H24N2O13
Mw 548.12783887
CAS RN 71199-29-6
C_ID C00057514
InChIKey JGRJFJIJVQCUMW-HQSRNOONSA-N
InChICode InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24+/m0/s1
SMILES OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C[C@@H](C(O)=O)N3/C=C/C4=CC(C(O)=O)=NC(C(O)=O)=C4)C3=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCactaceaeOpuntia ficus-indica Ref.
PlantaeCaryophyllalesBeta vulgaris ssp. vulgaris var. conditiva Ref.
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