input word = C00052693

Metabolite InformationStructural formula
Name 3-Oxotirucalla-7,24-dien-21-oic acid
Formula C30H46O3
Mw 454.34469533
CAS RN 82464-35-5
C_ID C00052693
InChIKey PYHNHGARAGBCRY-ZYHXIRFQSA-N
InChICode InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
SMILES CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeNitrariaceaePeganum harmala Ref.
PlantaeNitrariaceaePeganum nigellastrum Ref.
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OrganismPeganum harmala
ReferenceWang, C. et al., Chem. Biodiv., 13, (2016), 961-968.