input word = C00058513

Metabolite InformationStructural formula
Name Guggulsterol I
Formula C27H44O4
Mw 432.32395989
CAS RN 39025-25-7
C_ID C00058513
InChIKey OOTWVICJYKMZRC-NAFFBZQJSA-N
InChICode InChI=1S/C27H44O4/c1-16(2)6-9-23(30)27(5,31)24-22(29)15-21-19-8-7-17-14-18(28)10-12-25(17,3)20(19)11-13-26(21,24)4/h14,16,19-24,29-31H,6-13,15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+/m1/s1
SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBurseraceaeCommiphora mukul Ref.
PlantaeSimaroubaceaeAilanthus grandis Ref.
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OrganismCommiphora mukul
ReferenceSingh, B and Sharma, R. V., Secondary Metabolites of Medicinal Plants, Vol. 1, (2020), Wiley-VCH Verlag GmbH and Co. KGaA.