input word = C00057419

Metabolite InformationStructural formula
Name Neochlorogenin
Formula C27H44O4
Mw 432.32395989
CAS RN 511-91-1
C_ID C00057419
InChIKey PZNPHSFXILSZTM-UNARIRTPSA-N
InChICode InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1
SMILES [H][C@@]1([C@@](C[C@H](O)[C@@]2([H])C[C@H](CC[C@@]23C)O)([H])[C@]3([H])CC[C@@]14C)C[C@@](O[C@@]5(OC[C@@H](C)CC5)[C@H]6C)([H])[C@@]46[H]
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDioscoreaceaeDioscorea tokoro Ref.
PlantaeSolanaceaeSolanum torvum Ref.
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