input word = C00040920

Metabolite InformationStructural formula
Name Clerodendrin B
Formula C31H44O12
Mw 608.28327687
CAS RN 39877-08-2
C_ID C00040920 ,
InChIKey QJRGPOZOQFQNIW-QGKNBQCWNA-N
InChICode InChI=1S/C31H44O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-10,16,20-26,35H,8,11-15H2,1-7H3/t16-,20-,21-,22-,23+,24+,25+,26-,28+,29+,30+,31-/m1/s1
SMILES C1[C@H]([C@@]([C@@H]2[C@@]([C@H]1OC(=O)C)([C@@]1([C@H]([C@@H](C2)O)OC(=O)[C@](OC(=O)C)(C)CC)OC1)COC(=O)C)([C@H]1O[C@@H]2[C@@H](C1)C=CO2)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaTenthredinidaeAthalia rosae ruficornis Ref.
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