input word = C00003504

Metabolite InformationStructural formula
Name Azukisaponin III
Formula C42H66O15
Mw 810.44017144
CAS RN 82801-38-5
C_ID C00003504 ,
InChIKey FXYSHYMHTAACSV-RFAOVQESNA-N
InChICode InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35-,37+,38+,39-,40+,41+,42+/m0/s1
SMILES C1[C@@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@@](C1)(C)C(=O)O)C)C)C)C)(C)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeVigna angularis Ref.
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OrganismVigna angularis
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter53