input word = C00029597

Metabolite InformationStructural formula
Name 8-(3-Chloro-2-hydroxy-3-methylbutoxy)psoralen
(+)-8-(3-Chloro-2-hydroxy-3-methylbutoxy)psoralen
Formula C16H15ClO5
Mw 322.0608013
CAS RN 55481-86-2
C_ID C00029597 ,
InChIKey VNNTVHKCIBWHDR-UHFFFAOYNA-N
InChICode InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3/t11-/m1/s1
SMILES c12c(cc3c(c1OC[C@@H](O)C(Cl)(C)C)occ3)ccc(=O)o2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeHeracleum candicans WALL. Ref.
PlantaeApiaceaeNiphogeton ternata Ref.
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