input word = C00032755

Metabolite InformationStructural formula
Name Basellasaponin A
(+)-Basellasaponin A
Formula C47H70O21
Mw 970.4409593
CAS RN 354552-00-4
C_ID C00032755 ,
InChIKey JYRSMGIIEWZYRJ-YVYKFTGTNA-N
InChICode InChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33+,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
SMILES C1(CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H]([C@@]1(C)CO)O[C@@H]1O[C@@H]([C@H]2[C@@H]([C@H]1O)O[C@@H]([C@](O2)(O)C(=O)O)OCC(=O)O)C(=O)O)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBasellaceaeBasella rubra L. Ref.
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