input word = C00057400

Metabolite InformationStructural formula
Name Neotigogenin
Formula C27H44O3
Mw 416.32904527
CAS RN 470-01-9
C_ID C00057400
InChIKey GMBQZIIUCVWOCD-PUHUBZITSA-N
InChICode InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES C[C@H](CO1)CC[C@@]12[C@H]([C@@]3([H])[C@](O2)([H])C[C@@]4([H])[C@]([C@]5([H])CC[C@@]43C)([H])CC[C@@]6([H])C[C@@H](O)CC[C@@]65C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeTrigonella foenum-graecum Ref.
PlantaeSolanaceaeLycopersicon pimpinellifolium Ref.
PlantaeZygophyllaceaeTribulus terrestris Ref.
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