input word = C00040646

Metabolite InformationStructural formula
Name Withametelin J
(-)-Withametelin J
Formula C28H38O7
Mw 486.26175357
CAS RN 946131-60-8
C_ID C00040646 ,
InChIKey NUGSWDUYOFBMPP-IKHDQSOANA-N
InChICode InChI=1S/C28H38O7/c1-14-24(32)35-20-12-25(14,2)34-13-16(20)18-8-7-17-15-10-23(31)28(33)9-5-6-21(29)27(28,4)19(15)11-22(30)26(17,18)3/h5-6,15-20,22-23,30-31,33H,1,7-13H2,2-4H3/t15-,16-,17-,18+,19-,20+,22+,23+,25+,26-,27-,28-/m0/s1
SMILES C1=CC[C@]2([C@](C1=O)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@]([C@@H](C1)O)([C@H](CC2)[C@@H]1CO[C@]2(C(=C)C(=O)O[C@@H]1C2)C)C)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
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