input word = C00040653

Metabolite InformationStructural formula
Name Withangulatin B
(+)-Withangulatin B
Formula C28H38O9
Mw 518.25158281
CAS RN 946074-78-8
C_ID C00040653 ,
InChIKey SPWPBRRAOLCYQT-LSXJPOACNA-N
InChICode InChI=1S/C28H38O9/c1-13-10-20(36-22(32)14(13)2)25(5,33)26(34)12-19(31)27(35)16-11-21-28(37-21)18(30)7-6-17(29)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-16,18-21,30-31,33-35H,8-12H2,1-5H3/t15-,16+,18-,19-,20+,21+,23+,24-,25+,26-,27-,28+/m0/s1
SMILES C1=C[C@@H]([C@]23[C@](C1=O)([C@@H]1[C@@H](C[C@H]2O3)[C@]2([C@](CC1)([C@](C[C@@H]2O)(O)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(C)O)C)O)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaePhysalis angulata Ref.
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