input word = C00060113

Metabolite InformationStructural formula
Name 3beta-O-trans-Feruloyl-2alpha-hydroxyurs-12-en-28-oic acid
Formula C40H56O7
Mw 648.40260414
CAS RN 155800-18-3
C_ID C00060113
InChIKey LOYUSEWSBJOCNL-DAKVFCDHSA-N
InChICode InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+,28-,30+,31-,33+,34+,37+,38-,39-,40+/m1/s1
SMILES COc1cc(C=CC(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)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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OrganismPsidium guajava
Referencehttps://doi.org/10.1080/10286020.2011.653964