input word = C00060579

Metabolite InformationStructural formula
Name Eucalyptolic acid
Formula C40H56O7
Mw 648.40260414
CAS RN 189272-68-2
C_ID C00060579
InChIKey NCAUKTRHFNKPLU-SWIGCEFXSA-N
InChICode InChI=1S/C40H56O7/c1-35(2)17-19-40(34(44)45)20-18-38(6)25(26(40)22-35)11-13-31-37(5)23-28(42)33(36(3,4)30(37)15-16-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-12,14,21,26,28,30-31,33,41-42H,13,15-20,22-23H2,1-8H3,(H,44,45)/b14-10+/t26-,28+,30-,31+,33-,37-,38+,39+,40-/m0/s1;InChI=1S/C40H56O7/c1-35(2)17-19-40(34(44)45)20-18-38(6)25(26(40)22-35)11-13-31-37(5)23-28(42)33(36(3,4)30(37)15-16-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-12,14,21,26,28,30-31,33,41-42H,13,15-20,22-23H2,1-8H3,(H,44,45)/b14-10+/t26-,28+,30-,31+,33-,37-,38+,39+,40-/m1/s1;InChI=1S/C40H56O7/c1-35(2)17-19-40(34(44)45)20-18-38(6)25(26(40)22-35)11-13-31-37(5)23-28(42)33(36(3,4)30(37)15-16-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-12,14,21,26,28,30-31,33,41-42H,13,15-20,22-23H2,1-8H3,(H,44,45)/b14-10+
SMILES COc1cc(C=CC(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrtaceaePsidium guajava Ref.
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