Summary

IMPPAT Phytochemical identifier: IMPHY000112

Phytochemical name: Isophytol

Synonymous chemical names:
(iso)phytol, iso-phytol, isophytol

External chemical identifiers:
CID:10453, ChEMBL:CHEMBL453797, FDASRS:A831ZI6VIM, SureChEMBL:SCHEMBL21429, MolPort-000-740-930

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Chemical structure information

SMILES:
C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C

InChI:
InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3

InChIKey:
KEVYVLWNCKMXJX-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCCCCCCCCCCC)C)))))C)))))C)))))O)C

Functional groups:
C=CC, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Phytane diterpenoids

NP-Likeness score: 1.363

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Chemical structure download