input word = C00042922

Metabolite InformationStructural formula
Name Rosacea acid B
Formula C30H48O3
Mw 456.3603454
CAS RN 156979-67-8
C_ID C00042922 ,
InChIKey JMOPTHLWCJXLBX-QZHBWQPNNA-N
InChICode InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-15-16-30(7)24-13-11-22-23(12-14-25(31)27(22,3)4)28(24,5)17-18-29(21,30)6/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24-,25-,28+,29-,30+/m1/s1
SMILES C1[C@@]2([C@H]([C@]3([C@](C1)([C@H](CC3)[C@@H](CC/C=C(/C(=O)O)\C)C)C)C)CC=C1[C@H]2CC[C@H](C1(C)C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
FungiRussulaceaeRussula rosacea Ref.
PlantaeBetulaceaeAlnus acuminata Ref.
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OrganismRussula rosacea
ReferenceWang, et al., APS, 29, (1994), 39