input word = C00031238

Metabolite InformationStructural formula
Name Rubianol e
Formula C34H54O7
Mw 574.38695408
CAS RN 551930-38-2
C_ID C00031238 ,
InChIKey OLOLVKCRAVUVOL-IPJJWRMFNA-N
InChICode InChI=1S/C34H54O7/c1-18(2)22-14-24(38)28-33(9)11-10-21-27(32(33,8)12-13-34(22,28)17-40-19(3)35)23(37)15-26-30(5,6)29(39)25(41-20(4)36)16-31(21,26)7/h10,18,22-29,37-39H,11-17H2,1-9H3/t22-,23-,24+,25+,26+,27-,28+,29-,31+,32-,33+,34+/m0/s1
SMILES CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)C[C@@H](OC(C)=O)[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeRubia yunnanensis Ref.
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OrganismRubia yunnanensis
ReferenceTao,Chem.Pharm.Bull.,51,(2003),654